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 2hak_1_A DATA FIRST_RESID 48 DATA SEQUENCE PHIGNYRLQK TIGKGNFAKV KLARHVLTGR EVAVKIIDKT QLNPTSLQKL DATA SEQUENCE FREVRIMKIL NHPNIVKLFE VIETEKTLYL VMEYASGGEV FDYLVAHGRM DATA SEQUENCE KEKEARAKFR QIVSAVQYCH QKYIVHRDLK AENLLLDGDM NIKIADFGFS DATA SEQUENCE NEFTVXXXXX XXXGSPPYAA PELFQGKKYD GPEVDVWSLG VILYTLVSGS DATA SEQUENCE LPFDGQNLKE LRERVLRGKY RIPFYMSTDC ENLLKKLLVL NPIKRGSLEQ DATA SEQUENCE IMKDRWMNVG HEEEELKPYT EPDPDFNDTK RIDIMVTMGF ARDEINDALI DATA SEQUENCE NQKYDEVMAT YILLGRK 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 48 P HA 0.000 nan 4.420 nan 0.000 0.216 48 P C 0.000 177.368 177.300 0.113 0.000 1.155 48 P CA 0.000 63.197 63.100 0.161 0.000 0.800 48 P CB 0.000 31.744 31.700 0.074 0.000 0.726 49 H N 1.282 120.363 119.070 0.018 0.000 2.679 49 H HA 0.659 5.215 4.556 0.001 0.000 0.367 49 H C -0.861 174.462 175.328 -0.008 0.000 1.162 49 H CA -0.969 55.089 56.048 0.016 0.000 1.181 49 H CB 3.395 33.158 29.762 0.002 0.000 1.693 49 H HN 0.314 nan 8.280 nan 0.000 0.538 50 I N 1.377 121.994 120.570 0.078 0.000 2.468 50 I HA 0.373 4.543 4.170 0.001 0.000 0.285 50 I C 0.608 176.760 176.117 0.057 0.000 1.039 50 I CA 0.710 61.968 61.300 -0.069 0.000 1.074 50 I CB 0.638 38.377 38.000 -0.434 0.000 1.228 50 I HN 0.981 nan 8.210 nan 0.000 0.436 51 G N 6.803 115.631 108.800 0.047 0.000 2.574 51 G HA2 -0.326 3.634 3.960 0.001 0.000 0.286 51 G HA3 -0.326 3.634 3.960 0.001 0.000 0.286 51 G C 0.409 175.366 174.900 0.095 0.000 1.212 51 G CA 0.408 45.571 45.100 0.105 0.000 0.979 51 G HN 0.698 nan 8.290 nan 0.000 0.557 52 N N 1.003 119.707 118.700 0.006 0.000 2.375 52 N HA 0.239 4.980 4.740 0.001 0.000 0.220 52 N C -0.717 174.514 175.510 -0.464 0.000 1.170 52 N CA 0.527 53.424 53.050 -0.254 0.000 0.833 52 N CB -0.027 38.265 38.487 -0.326 0.000 1.069 52 N HN 0.427 nan 8.380 nan 0.000 0.479 53 Y N 0.021 120.370 120.300 0.083 0.000 2.350 53 Y HA 0.342 4.892 4.550 0.000 0.000 0.338 53 Y C 0.532 176.346 175.900 -0.142 0.000 0.961 53 Y CA -0.948 57.166 58.100 0.023 0.000 1.100 53 Y CB 1.713 40.193 38.460 0.033 0.000 1.179 53 Y HN -0.240 nan 8.280 nan 0.000 0.454 54 R N 4.318 124.734 120.500 -0.140 0.000 2.254 54 R HA 0.463 4.803 4.340 0.001 0.000 0.318 54 R C -1.244 174.948 176.300 -0.179 0.000 1.031 54 R CA -0.409 55.413 56.100 -0.464 0.000 0.905 54 R CB 0.530 30.558 30.300 -0.452 0.000 1.050 54 R HN 0.778 nan 8.270 nan 0.000 0.456 55 L N 4.755 125.878 121.223 -0.167 0.000 2.326 55 L HA 0.236 4.576 4.340 0.001 0.000 0.278 55 L C 0.473 177.310 176.870 -0.056 0.000 1.092 55 L CA -0.191 54.615 54.840 -0.058 0.000 0.810 55 L CB 1.629 43.675 42.059 -0.022 0.000 1.153 55 L HN 0.682 nan 8.230 nan 0.000 0.439 56 Q N 2.099 121.875 119.800 -0.042 0.000 3.138 56 Q HA 0.337 4.678 4.340 0.001 0.000 0.205 56 Q C -0.666 175.320 176.000 -0.024 0.000 1.131 56 Q CA -1.024 54.758 55.803 -0.035 0.000 0.558 56 Q CB 0.557 29.271 28.738 -0.040 0.000 4.484 56 Q HN 0.467 nan 8.270 nan 0.000 0.324 57 K N 0.474 120.861 120.400 -0.022 0.000 2.455 57 K HA 0.123 4.443 4.320 0.001 0.000 0.269 57 K C -0.643 175.952 176.600 -0.009 0.000 0.972 57 K CA 0.164 56.445 56.287 -0.009 0.000 0.938 57 K CB -0.076 32.423 32.500 -0.001 0.000 0.931 57 K HN 0.159 nan 8.250 nan 0.000 0.507 58 T N 1.911 116.468 114.554 0.006 0.000 2.869 58 T HA 0.193 4.543 4.350 0.001 0.000 0.295 58 T C 1.002 175.712 174.700 0.016 0.000 0.987 58 T CA -0.658 61.449 62.100 0.012 0.000 1.109 58 T CB 0.233 69.113 68.868 0.020 0.000 0.932 58 T HN 0.703 nan 8.240 nan 0.000 0.518 59 I N -0.238 120.344 120.570 0.021 0.000 4.025 59 I HA 0.571 4.742 4.170 0.001 0.000 0.336 59 I C 0.604 176.748 176.117 0.046 0.000 1.390 59 I CA -0.492 60.831 61.300 0.039 0.000 1.099 59 I CB 0.250 38.283 38.000 0.056 0.000 1.049 59 I HN 0.658 nan 8.210 nan 0.000 0.394 60 G N 1.656 110.478 108.800 0.037 0.000 2.387 60 G HA2 0.262 4.222 3.960 0.001 0.000 0.309 60 G HA3 0.262 4.222 3.960 0.001 0.000 0.309 60 G C -1.724 173.194 174.900 0.029 0.000 1.641 60 G CA -0.766 44.355 45.100 0.035 0.000 0.904 60 G HN 0.077 nan 8.290 nan 0.000 0.661 61 K N 0.279 120.691 120.400 0.020 0.000 2.203 61 K HA 0.817 5.137 4.320 0.001 0.000 0.251 61 K C 0.324 176.923 176.600 -0.001 0.000 0.944 61 K CA -0.406 55.889 56.287 0.013 0.000 0.829 61 K CB 2.448 34.951 32.500 0.006 0.000 1.125 61 K HN 0.752 nan 8.250 nan 0.000 0.430 62 G N 0.376 109.169 108.800 -0.012 0.000 3.022 62 G HA2 0.130 4.090 3.960 0.001 0.000 0.284 62 G HA3 0.130 4.090 3.960 0.001 0.000 0.284 62 G C -0.076 174.756 174.900 -0.113 0.000 1.375 62 G CA -0.585 44.481 45.100 -0.056 0.000 0.902 62 G HN 0.707 nan 8.290 nan 0.000 0.538 63 N N -1.206 117.341 118.700 -0.255 0.000 2.043 63 N HA -0.094 4.646 4.740 0.001 0.000 0.193 63 N C 0.977 176.285 175.510 -0.337 0.000 1.037 63 N CA 1.577 54.354 53.050 -0.455 0.000 0.851 63 N CB -0.108 37.833 38.487 -0.911 0.000 1.027 63 N HN 0.309 nan 8.380 nan 0.000 0.422 64 F N -0.690 119.256 119.950 -0.006 0.000 2.746 64 F HA 0.514 5.042 4.527 0.000 0.000 0.320 64 F C 0.188 176.037 175.800 0.082 0.000 1.097 64 F CA -0.649 57.374 58.000 0.039 0.000 1.195 64 F CB 0.434 39.473 39.000 0.066 0.000 1.056 64 F HN -0.133 nan 8.300 nan 0.000 0.562 65 A N 0.625 123.567 122.820 0.205 0.000 2.435 65 A HA 0.736 5.056 4.320 0.001 0.000 0.304 65 A C -0.892 176.737 177.584 0.074 0.000 1.064 65 A CA -0.688 51.436 52.037 0.146 0.000 0.727 65 A CB 1.983 21.094 19.000 0.184 0.000 1.284 65 A HN 0.046 nan 8.150 nan 0.000 0.415 66 K N 1.677 122.108 120.400 0.051 0.000 2.507 66 K HA 0.599 4.919 4.320 0.001 0.000 0.251 66 K C -1.952 174.671 176.600 0.038 0.000 0.943 66 K CA -0.418 55.893 56.287 0.040 0.000 0.794 66 K CB 2.099 34.621 32.500 0.037 0.000 1.188 66 K HN 0.456 nan 8.250 nan 0.000 0.428 67 V N 4.823 124.760 119.914 0.038 0.000 2.370 67 V HA 0.345 4.465 4.120 0.001 0.000 0.283 67 V C -0.361 175.747 176.094 0.023 0.000 1.023 67 V CA -0.617 61.703 62.300 0.034 0.000 0.857 67 V CB 1.383 33.233 31.823 0.043 0.000 0.985 67 V HN 0.675 nan 8.190 nan 0.000 0.443 68 K N 3.708 124.117 120.400 0.015 0.000 2.182 68 K HA 0.541 4.861 4.320 0.001 0.000 0.262 68 K C -0.717 175.852 176.600 -0.052 0.000 0.957 68 K CA -0.899 55.385 56.287 -0.004 0.000 0.842 68 K CB 2.262 34.773 32.500 0.018 0.000 1.099 68 K HN 0.469 nan 8.250 nan 0.000 0.438 69 L N 2.224 123.388 121.223 -0.098 0.000 2.452 69 L HA 0.458 4.799 4.340 0.001 0.000 0.267 69 L C -0.719 176.079 176.870 -0.121 0.000 1.188 69 L CA 0.654 55.371 54.840 -0.205 0.000 0.821 69 L CB 0.960 42.838 42.059 -0.303 0.000 1.102 69 L HN 0.808 nan 8.230 nan 0.000 0.470 70 A N 4.360 127.117 122.820 -0.105 0.000 2.610 70 A HA 0.784 5.105 4.320 0.001 0.000 0.291 70 A C -1.292 176.330 177.584 0.064 0.000 1.086 70 A CA -0.803 51.233 52.037 -0.001 0.000 0.677 70 A CB 1.163 20.196 19.000 0.056 0.000 1.278 70 A HN 0.774 nan 8.150 nan 0.000 0.414 71 R N 0.617 121.173 120.500 0.094 0.000 2.534 71 R HA 0.452 4.792 4.340 0.001 0.000 0.301 71 R C -0.818 175.586 176.300 0.174 0.000 0.961 71 R CA -0.450 55.722 56.100 0.120 0.000 0.871 71 R CB 1.015 31.339 30.300 0.040 0.000 1.170 71 R HN 0.936 nan 8.270 nan 0.000 0.446 72 H N 5.074 124.182 119.070 0.063 0.000 2.878 72 H HA 0.078 4.634 4.556 0.001 0.000 0.290 72 H C 1.055 176.297 175.328 -0.144 0.000 1.065 72 H CA -0.024 55.935 56.048 -0.148 0.000 1.477 72 H CB 1.334 31.035 29.762 -0.103 0.000 1.484 72 H HN 0.611 nan 8.280 nan 0.000 0.504 73 V N 3.876 123.528 119.914 -0.437 0.000 2.871 73 V HA -0.139 3.981 4.120 0.001 0.000 0.256 73 V C 2.021 177.901 176.094 -0.357 0.000 1.082 73 V CA 0.845 62.977 62.300 -0.279 0.000 1.105 73 V CB -0.540 31.195 31.823 -0.146 0.000 0.713 73 V HN 0.675 nan 8.190 nan 0.000 0.473 74 L N 1.589 122.408 121.223 -0.673 0.000 2.156 74 L HA -0.014 4.326 4.340 0.001 0.000 0.208 74 L C 2.525 179.280 176.870 -0.192 0.000 1.095 74 L CA 1.980 56.577 54.840 -0.405 0.000 0.770 74 L CB -0.900 40.941 42.059 -0.364 0.000 0.914 74 L HN 0.667 nan 8.230 nan 0.000 0.439 75 T N -6.061 108.416 114.554 -0.128 0.000 3.009 75 T HA 0.323 4.674 4.350 0.001 0.000 0.267 75 T C 1.344 176.070 174.700 0.043 0.000 0.942 75 T CA 0.467 62.596 62.100 0.049 0.000 0.883 75 T CB 1.111 70.097 68.868 0.198 0.000 1.192 75 T HN 0.331 nan 8.240 nan 0.000 0.524 76 G N 1.924 110.741 108.800 0.028 0.000 2.179 76 G HA2 -0.251 3.709 3.960 0.001 0.000 0.260 76 G HA3 -0.251 3.709 3.960 0.001 0.000 0.260 76 G C 0.100 175.041 174.900 0.068 0.000 0.977 76 G CA -0.198 44.920 45.100 0.030 0.000 0.641 76 G HN 0.653 nan 8.290 nan 0.000 0.533 77 R N 1.202 121.765 120.500 0.104 0.000 2.590 77 R HA 0.466 4.807 4.340 0.001 0.000 0.274 77 R C 0.529 176.903 176.300 0.123 0.000 1.061 77 R CA -0.197 55.954 56.100 0.084 0.000 1.081 77 R CB 0.364 30.669 30.300 0.008 0.000 0.984 77 R HN 0.279 nan 8.270 nan 0.000 0.448 78 E N 1.942 122.216 120.200 0.122 0.000 2.316 78 E HA 0.226 4.576 4.350 0.001 0.000 0.275 78 E C -0.213 176.496 176.600 0.183 0.000 1.029 78 E CA -0.174 56.304 56.400 0.131 0.000 0.871 78 E CB 1.041 30.830 29.700 0.148 0.000 1.022 78 E HN 0.386 nan 8.360 nan 0.000 0.418 79 V N -1.340 118.657 119.914 0.139 0.000 3.167 79 V HA 0.918 5.038 4.120 0.001 0.000 0.310 79 V C -0.798 175.316 176.094 0.032 0.000 1.207 79 V CA -1.188 61.231 62.300 0.200 0.000 1.059 79 V CB 1.853 33.820 31.823 0.240 0.000 1.079 79 V HN 0.600 nan 8.190 nan 0.000 0.446 80 A N 0.754 123.617 122.820 0.072 0.000 2.318 80 A HA 0.862 5.182 4.320 0.001 0.000 0.324 80 A C -0.772 176.801 177.584 -0.018 0.000 1.170 80 A CA -0.656 51.379 52.037 -0.004 0.000 0.810 80 A CB 1.446 20.504 19.000 0.098 0.000 1.198 80 A HN 1.413 nan 8.150 nan 0.000 0.484 81 V N 2.955 122.848 119.914 -0.035 0.000 2.378 81 V HA 0.326 4.446 4.120 0.001 0.000 0.288 81 V C 0.146 176.253 176.094 0.022 0.000 1.016 81 V CA -0.636 61.648 62.300 -0.028 0.000 0.840 81 V CB 1.431 33.235 31.823 -0.031 0.000 0.994 81 V HN 0.895 nan 8.190 nan 0.000 0.431 82 K N 5.553 125.964 120.400 0.018 0.000 2.284 82 K HA 0.513 4.834 4.320 0.001 0.000 0.287 82 K C -0.681 175.909 176.600 -0.015 0.000 1.081 82 K CA -0.308 55.986 56.287 0.011 0.000 0.910 82 K CB 0.456 32.956 32.500 0.000 0.000 1.088 82 K HN 0.616 nan 8.250 nan 0.000 0.478 83 I N 6.449 127.006 120.570 -0.023 0.000 2.365 83 I HA 0.288 4.459 4.170 0.001 0.000 0.291 83 I C -0.044 175.990 176.117 -0.139 0.000 1.004 83 I CA -0.657 60.554 61.300 -0.148 0.000 1.311 83 I CB 1.031 39.009 38.000 -0.037 0.000 1.401 83 I HN 0.455 nan 8.210 nan 0.000 0.491 84 I N 4.720 125.147 120.570 -0.240 0.000 2.478 84 I HA 0.203 4.374 4.170 0.001 0.000 0.287 84 I C -0.733 175.284 176.117 -0.167 0.000 1.042 84 I CA -0.722 60.495 61.300 -0.140 0.000 1.067 84 I CB 2.037 39.916 38.000 -0.203 0.000 1.233 84 I HN 0.440 nan 8.210 nan 0.000 0.431 85 D N 6.242 126.602 120.400 -0.067 0.000 2.401 85 D HA 0.069 4.709 4.640 0.001 0.000 0.254 85 D C 0.886 177.126 176.300 -0.101 0.000 1.192 85 D CA 0.255 54.216 54.000 -0.066 0.000 0.885 85 D CB 1.058 41.857 40.800 -0.002 0.000 1.147 85 D HN 0.587 nan 8.370 nan 0.000 0.478 86 K N 0.642 120.974 120.400 -0.113 0.000 2.355 86 K HA 0.006 4.326 4.320 0.001 0.000 0.198 86 K C 1.448 177.990 176.600 -0.096 0.000 1.039 86 K CA 0.042 56.248 56.287 -0.134 0.000 1.075 86 K CB -0.035 32.372 32.500 -0.155 0.000 0.870 86 K HN 0.341 nan 8.250 nan 0.000 0.540 87 T N -0.359 114.156 114.554 -0.065 0.000 2.849 87 T HA -0.128 4.222 4.350 0.001 0.000 0.270 87 T C 1.503 176.166 174.700 -0.061 0.000 1.066 87 T CA 0.971 63.045 62.100 -0.044 0.000 1.130 87 T CB -0.153 68.702 68.868 -0.022 0.000 0.864 87 T HN 0.115 nan 8.240 nan 0.000 0.481 88 Q N 0.483 120.224 119.800 -0.098 0.000 2.189 88 Q HA 0.424 4.764 4.340 0.001 0.000 0.221 88 Q C -0.318 175.561 176.000 -0.201 0.000 0.848 88 Q CA -0.033 55.701 55.803 -0.115 0.000 1.007 88 Q CB 0.528 29.222 28.738 -0.074 0.000 1.116 88 Q HN 0.567 nan 8.270 nan 0.000 0.481 89 L N 2.550 123.658 121.223 -0.191 0.000 2.287 89 L HA 0.275 4.615 4.340 0.001 0.000 0.287 89 L C 0.269 177.057 176.870 -0.137 0.000 1.022 89 L CA -0.938 53.763 54.840 -0.232 0.000 0.814 89 L CB 1.016 42.935 42.059 -0.232 0.000 1.217 89 L HN 0.152 nan 8.230 nan 0.000 0.420 90 N N 3.511 122.135 118.700 -0.127 0.000 2.371 90 N HA 0.144 4.885 4.740 0.001 0.000 0.243 90 N C -2.208 173.272 175.510 -0.051 0.000 1.287 90 N CA -1.150 51.858 53.050 -0.070 0.000 0.911 90 N CB 0.178 38.632 38.487 -0.056 0.000 1.142 90 N HN 0.222 nan 8.380 nan 0.000 0.451 91 P HA -0.153 nan 4.420 nan 0.000 0.219 91 P C 0.950 178.249 177.300 -0.001 0.000 1.146 91 P CA 1.597 64.695 63.100 -0.003 0.000 0.808 91 P CB -0.053 31.651 31.700 0.006 0.000 0.779 92 T N -5.332 109.215 114.554 -0.013 0.000 2.985 92 T HA 0.025 4.376 4.350 0.001 0.000 0.266 92 T C 1.887 176.583 174.700 -0.007 0.000 1.076 92 T CA 1.036 63.132 62.100 -0.007 0.000 1.135 92 T CB -0.915 67.946 68.868 -0.011 0.000 0.890 92 T HN -0.071 nan 8.240 nan 0.000 0.480 93 S N 1.250 116.935 115.700 -0.024 0.000 2.371 93 S HA 0.140 4.611 4.470 0.001 0.000 0.224 93 S C 1.797 176.411 174.600 0.023 0.000 1.029 93 S CA 0.410 58.618 58.200 0.012 0.000 0.978 93 S CB -0.446 62.705 63.200 -0.081 0.000 0.833 93 S HN 0.218 nan 8.310 nan 0.000 0.466 94 L N 2.060 123.236 121.223 -0.078 0.000 2.046 94 L HA -0.041 4.299 4.340 0.001 0.000 0.208 94 L C 2.546 179.334 176.870 -0.138 0.000 1.077 94 L CA 1.677 56.388 54.840 -0.216 0.000 0.747 94 L CB -0.947 41.067 42.059 -0.074 0.000 0.896 94 L HN 0.225 nan 8.230 nan 0.000 0.432 95 Q N -0.435 119.384 119.800 0.030 0.000 2.135 95 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 95 Q C 2.297 178.322 176.000 0.042 0.000 0.981 95 Q CA 1.735 57.597 55.803 0.099 0.000 0.856 95 Q CB -0.109 28.666 28.738 0.062 0.000 0.902 95 Q HN 0.527 nan 8.270 nan 0.000 0.425 96 K N 0.143 120.543 120.400 0.001 0.000 2.062 96 K HA -0.134 4.187 4.320 0.001 0.000 0.205 96 K C 2.147 178.705 176.600 -0.069 0.000 1.051 96 K CA 0.551 56.843 56.287 0.008 0.000 0.941 96 K CB -0.148 32.395 32.500 0.072 0.000 0.719 96 K HN 0.089 nan 8.250 nan 0.000 0.440 97 L N 1.069 122.171 121.223 -0.202 0.000 2.043 97 L HA -0.163 4.177 4.340 0.001 0.000 0.212 97 L C 1.800 178.374 176.870 -0.492 0.000 1.075 97 L CA 1.817 56.248 54.840 -0.681 0.000 0.752 97 L CB -0.604 40.742 42.059 -1.188 0.000 0.891 97 L HN 0.153 nan 8.230 nan 0.000 0.432 98 F N -0.836 119.001 119.950 -0.187 0.000 2.558 98 F HA 0.047 4.574 4.527 0.001 0.000 0.298 98 F C 2.536 178.247 175.800 -0.147 0.000 1.119 98 F CA 0.579 58.483 58.000 -0.160 0.000 1.451 98 F CB -0.530 38.402 39.000 -0.114 0.000 1.091 98 F HN 0.027 nan 8.300 nan 0.000 0.563 99 R N 0.372 120.875 120.500 0.005 0.000 2.062 99 R HA -0.086 4.254 4.340 0.001 0.000 0.226 99 R C 2.086 178.284 176.300 -0.171 0.000 1.125 99 R CA 1.312 57.380 56.100 -0.054 0.000 0.966 99 R CB -0.265 30.000 30.300 -0.060 0.000 0.861 99 R HN 0.277 nan 8.270 nan 0.000 0.433 100 E N 0.065 120.071 120.200 -0.323 0.000 2.065 100 E HA -0.233 4.117 4.350 0.001 0.000 0.201 100 E C 1.993 178.472 176.600 -0.201 0.000 1.016 100 E CA 1.820 57.923 56.400 -0.494 0.000 0.818 100 E CB -0.198 29.113 29.700 -0.648 0.000 0.749 100 E HN 0.084 nan 8.360 nan 0.000 0.453 101 V N 1.282 121.104 119.914 -0.153 0.000 2.324 101 V HA -0.316 3.805 4.120 0.001 0.000 0.250 101 V C 2.301 178.338 176.094 -0.096 0.000 1.060 101 V CA 2.001 64.239 62.300 -0.103 0.000 1.042 101 V CB -0.549 31.245 31.823 -0.048 0.000 0.650 101 V HN 0.241 nan 8.190 nan 0.000 0.450 102 R N -0.643 119.819 120.500 -0.063 0.000 2.096 102 R HA -0.098 4.243 4.340 0.001 0.000 0.235 102 R C 2.229 178.494 176.300 -0.059 0.000 1.127 102 R CA 1.651 57.723 56.100 -0.047 0.000 0.968 102 R CB -0.384 29.904 30.300 -0.020 0.000 0.861 102 R HN 0.462 nan 8.270 nan 0.000 0.440 103 I N 0.502 121.015 120.570 -0.095 0.000 2.286 103 I HA -0.267 3.904 4.170 0.001 0.000 0.245 103 I C 2.366 178.423 176.117 -0.100 0.000 1.104 103 I CA 1.219 62.429 61.300 -0.151 0.000 1.397 103 I CB -0.136 37.671 38.000 -0.323 0.000 1.072 103 I HN 0.136 nan 8.210 nan 0.000 0.417 104 M N 0.412 119.982 119.600 -0.049 0.000 2.073 104 M HA -0.271 4.209 4.480 0.001 0.000 0.258 104 M C 2.169 178.425 176.300 -0.074 0.000 1.070 104 M CA 1.904 57.170 55.300 -0.055 0.000 1.103 104 M CB -0.701 31.863 32.600 -0.060 0.000 1.321 104 M HN 0.044 nan 8.290 nan 0.000 0.405 105 K N 0.566 120.877 120.400 -0.147 0.000 2.207 105 K HA -0.198 4.123 4.320 0.001 0.000 0.208 105 K C 1.635 178.327 176.600 0.153 0.000 1.046 105 K CA 1.620 57.864 56.287 -0.071 0.000 0.929 105 K CB -0.554 31.892 32.500 -0.090 0.000 0.720 105 K HN 0.613 nan 8.250 nan 0.000 0.463 106 I N -2.272 118.365 120.570 0.112 0.000 4.082 106 I HA 0.117 4.288 4.170 0.001 0.000 0.337 106 I C 0.066 176.322 176.117 0.231 0.000 1.352 106 I CA -0.217 61.185 61.300 0.170 0.000 1.097 106 I CB 0.058 38.138 38.000 0.133 0.000 1.048 106 I HN -0.098 nan 8.210 nan 0.000 0.393 107 L N 3.959 125.302 121.223 0.201 0.000 2.433 107 L HA 0.240 4.581 4.340 0.001 0.000 0.284 107 L C -0.137 176.880 176.870 0.245 0.000 1.120 107 L CA 0.221 55.239 54.840 0.295 0.000 0.879 107 L CB -0.226 41.931 42.059 0.164 0.000 1.232 107 L HN 0.213 nan 8.230 nan 0.000 0.454 108 N N 3.701 122.586 118.700 0.308 0.000 2.800 108 N HA 0.180 4.920 4.740 0.001 0.000 0.240 108 N C -1.296 174.235 175.510 0.035 0.000 1.096 108 N CA -0.195 52.963 53.050 0.181 0.000 0.877 108 N CB 0.377 38.998 38.487 0.223 0.000 1.138 108 N HN 0.486 nan 8.380 nan 0.000 0.509 109 H N 3.107 122.036 119.070 -0.235 0.000 2.865 109 H HA 0.360 4.916 4.556 0.001 0.000 0.362 109 H C -2.166 172.940 175.328 -0.369 0.000 1.114 109 H CA -1.400 54.313 56.048 -0.559 0.000 1.208 109 H CB 2.661 31.864 29.762 -0.931 0.000 1.727 109 H HN 0.218 nan 8.280 nan 0.000 0.534 110 P HA -0.033 nan 4.420 nan 0.000 0.231 110 P C -0.279 176.996 177.300 -0.042 0.000 1.158 110 P CA 0.914 63.910 63.100 -0.173 0.000 0.763 110 P CB 0.306 31.873 31.700 -0.222 0.000 0.805 111 N N -0.915 117.875 118.700 0.150 0.000 2.299 111 N HA 0.284 5.024 4.740 0.001 0.000 0.246 111 N C -0.206 175.220 175.510 -0.140 0.000 1.254 111 N CA -0.178 52.865 53.050 -0.011 0.000 0.879 111 N CB 0.602 39.070 38.487 -0.032 0.000 1.214 111 N HN 0.091 nan 8.380 nan 0.000 0.510 112 I N 0.698 121.203 120.570 -0.109 0.000 2.608 112 I HA 0.270 4.440 4.170 0.001 0.000 0.295 112 I C -0.027 176.033 176.117 -0.095 0.000 1.049 112 I CA -1.498 59.723 61.300 -0.133 0.000 1.063 112 I CB 2.309 40.236 38.000 -0.123 0.000 1.248 112 I HN -0.191 nan 8.210 nan 0.000 0.424 113 V N 4.821 124.670 119.914 -0.109 0.000 2.529 113 V HA 0.204 4.324 4.120 0.001 0.000 0.292 113 V C 0.277 176.278 176.094 -0.156 0.000 1.028 113 V CA 0.032 62.258 62.300 -0.124 0.000 1.074 113 V CB 0.606 32.358 31.823 -0.117 0.000 0.958 113 V HN 0.673 nan 8.190 nan 0.000 0.481 114 K N 3.925 124.189 120.400 -0.227 0.000 2.202 114 K HA 0.396 4.716 4.320 0.001 0.000 0.264 114 K C -0.553 175.747 176.600 -0.500 0.000 1.010 114 K CA -0.570 55.547 56.287 -0.283 0.000 0.940 114 K CB 1.475 33.841 32.500 -0.224 0.000 0.983 114 K HN 0.801 nan 8.250 nan 0.000 0.475 115 L N 2.241 123.303 121.223 -0.268 0.000 2.325 115 L HA 0.297 4.638 4.340 0.001 0.000 0.278 115 L C -0.214 176.684 176.870 0.046 0.000 1.023 115 L CA 0.208 54.916 54.840 -0.220 0.000 0.811 115 L CB 0.870 42.834 42.059 -0.158 0.000 1.249 115 L HN 0.566 nan 8.230 nan 0.000 0.431 116 F N 1.213 121.292 119.950 0.215 0.000 2.619 116 F HA 0.434 4.961 4.527 0.000 0.000 0.281 116 F C 0.550 176.535 175.800 0.308 0.000 1.065 116 F CA -0.154 57.981 58.000 0.226 0.000 1.304 116 F CB 0.192 39.255 39.000 0.104 0.000 1.059 116 F HN 0.570 nan 8.300 nan 0.000 0.648 117 E N -0.288 120.179 120.200 0.445 0.000 2.380 117 E HA 0.529 4.879 4.350 0.001 0.000 0.281 117 E C -1.994 174.728 176.600 0.205 0.000 0.999 117 E CA -0.418 56.199 56.400 0.362 0.000 0.800 117 E CB 2.504 32.396 29.700 0.320 0.000 1.228 117 E HN -0.233 nan 8.360 nan 0.000 0.436 118 V N 4.524 124.557 119.914 0.199 0.000 2.487 118 V HA 0.514 4.635 4.120 0.001 0.000 0.298 118 V C -0.339 175.851 176.094 0.161 0.000 1.028 118 V CA -0.540 61.832 62.300 0.120 0.000 0.860 118 V CB 1.422 33.285 31.823 0.066 0.000 0.991 118 V HN 0.559 nan 8.190 nan 0.000 0.427 119 I N 4.063 124.746 120.570 0.188 0.000 2.433 119 I HA 0.622 4.792 4.170 0.001 0.000 0.292 119 I C -0.387 175.906 176.117 0.294 0.000 1.001 119 I CA -0.341 61.082 61.300 0.205 0.000 1.119 119 I CB 2.056 40.143 38.000 0.145 0.000 1.289 119 I HN 0.684 nan 8.210 nan 0.000 0.438 120 E N 4.495 124.830 120.200 0.225 0.000 2.311 120 E HA 0.422 4.773 4.350 0.001 0.000 0.281 120 E C -1.131 175.560 176.600 0.152 0.000 0.905 120 E CA -0.486 56.026 56.400 0.186 0.000 0.778 120 E CB 1.905 31.681 29.700 0.127 0.000 1.240 120 E HN 0.719 nan 8.360 nan 0.000 0.410 121 T N 0.540 115.183 114.554 0.147 0.000 2.804 121 T HA 0.351 4.702 4.350 0.001 0.000 0.272 121 T C 0.867 175.612 174.700 0.074 0.000 0.986 121 T CA -0.607 61.559 62.100 0.110 0.000 0.999 121 T CB 1.131 70.076 68.868 0.128 0.000 1.307 121 T HN 0.320 nan 8.240 nan 0.000 0.586 122 E N 0.261 120.495 120.200 0.058 0.000 2.106 122 E HA -0.027 4.324 4.350 0.001 0.000 0.192 122 E C 1.790 178.411 176.600 0.034 0.000 0.984 122 E CA 1.116 57.542 56.400 0.044 0.000 0.806 122 E CB -0.191 29.529 29.700 0.034 0.000 0.750 122 E HN 0.474 nan 8.360 nan 0.000 0.458 123 K N -0.283 120.135 120.400 0.029 0.000 2.211 123 K HA 0.085 4.406 4.320 0.001 0.000 0.201 123 K C 0.229 176.811 176.600 -0.031 0.000 1.052 123 K CA 0.629 56.920 56.287 0.007 0.000 0.973 123 K CB 0.531 33.044 32.500 0.022 0.000 0.766 123 K HN -0.042 nan 8.250 nan 0.000 0.466 124 T N 0.126 114.656 114.554 -0.040 0.000 2.952 124 T HA 0.459 4.809 4.350 0.001 0.000 0.305 124 T C -1.617 172.955 174.700 -0.215 0.000 1.064 124 T CA -0.779 61.220 62.100 -0.169 0.000 1.008 124 T CB 1.933 70.684 68.868 -0.194 0.000 1.078 124 T HN -0.111 nan 8.240 nan 0.000 0.459 125 L N 3.302 124.328 121.223 -0.328 0.000 2.313 125 L HA 0.643 4.983 4.340 0.001 0.000 0.283 125 L C -1.764 174.844 176.870 -0.437 0.000 1.013 125 L CA -0.624 54.069 54.840 -0.245 0.000 0.816 125 L CB 0.604 42.553 42.059 -0.183 0.000 1.236 125 L HN 0.643 nan 8.230 nan 0.000 0.419 126 Y N 5.616 125.906 120.300 -0.018 0.000 2.331 126 Y HA 0.574 5.125 4.550 0.000 0.000 0.338 126 Y C -0.468 175.400 175.900 -0.052 0.000 0.976 126 Y CA -0.635 57.445 58.100 -0.034 0.000 1.137 126 Y CB 1.284 39.733 38.460 -0.018 0.000 1.172 126 Y HN 0.380 nan 8.280 nan 0.000 0.478 127 L N 4.839 126.089 121.223 0.045 0.000 2.294 127 L HA 0.503 4.843 4.340 0.001 0.000 0.283 127 L C -0.822 176.031 176.870 -0.029 0.000 1.015 127 L CA -0.936 53.897 54.840 -0.011 0.000 0.831 127 L CB 1.130 43.155 42.059 -0.058 0.000 1.217 127 L HN 0.359 nan 8.230 nan 0.000 0.420 128 V N 5.464 125.352 119.914 -0.044 0.000 2.385 128 V HA 0.456 4.577 4.120 0.001 0.000 0.269 128 V C 0.381 176.480 176.094 0.007 0.000 1.043 128 V CA -0.216 62.027 62.300 -0.095 0.000 0.906 128 V CB 1.103 32.769 31.823 -0.261 0.000 0.995 128 V HN 0.808 nan 8.190 nan 0.000 0.467 129 M N 2.406 121.998 119.600 -0.013 0.000 2.716 129 M HA 0.693 5.173 4.480 0.001 0.000 0.278 129 M C -0.573 175.643 176.300 -0.140 0.000 1.281 129 M CA -0.853 54.315 55.300 -0.220 0.000 0.814 129 M CB 2.250 34.751 32.600 -0.164 0.000 1.719 129 M HN 0.479 nan 8.290 nan 0.000 0.457 130 E N 0.972 120.952 120.200 -0.366 0.000 2.383 130 E HA 0.121 4.472 4.350 0.001 0.000 0.264 130 E C -1.983 174.701 176.600 0.140 0.000 1.050 130 E CA -0.269 56.114 56.400 -0.029 0.000 0.896 130 E CB 0.793 30.407 29.700 -0.143 0.000 0.982 130 E HN 0.541 nan 8.360 nan 0.000 0.424 131 Y N 2.800 123.147 120.300 0.078 0.000 2.331 131 Y HA 0.494 5.044 4.550 0.001 0.000 0.338 131 Y C -1.019 174.899 175.900 0.031 0.000 0.976 131 Y CA -1.400 56.730 58.100 0.051 0.000 1.137 131 Y CB 1.236 39.744 38.460 0.080 0.000 1.172 131 Y HN 0.469 nan 8.280 nan 0.000 0.478 132 A N 4.457 127.068 122.820 -0.348 0.000 2.444 132 A HA 0.383 4.704 4.320 0.001 0.000 0.332 132 A C 0.914 178.091 177.584 -0.679 0.000 1.430 132 A CA 0.088 51.880 52.037 -0.408 0.000 0.975 132 A CB -0.345 18.532 19.000 -0.206 0.000 1.147 132 A HN 0.974 nan 8.150 nan 0.000 0.524 133 S N 1.907 117.090 115.700 -0.861 0.000 2.555 133 S HA -0.005 4.465 4.470 0.001 0.000 0.230 133 S C 1.331 175.791 174.600 -0.233 0.000 0.978 133 S CA 1.227 59.007 58.200 -0.699 0.000 0.934 133 S CB -0.060 62.911 63.200 -0.382 0.000 0.766 133 S HN 0.947 nan 8.310 nan 0.000 0.533 134 G N -0.031 108.654 108.800 -0.192 0.000 3.088 134 G HA2 0.525 4.485 3.960 0.001 0.000 0.217 134 G HA3 0.525 4.485 3.960 0.001 0.000 0.217 134 G C 0.819 175.703 174.900 -0.026 0.000 1.159 134 G CA 0.057 45.108 45.100 -0.082 0.000 0.760 134 G HN 1.169 nan 8.290 nan 0.000 0.550 135 G N -0.032 108.747 108.800 -0.034 0.000 2.660 135 G HA2 -0.162 3.799 3.960 0.001 0.000 0.215 135 G HA3 -0.162 3.799 3.960 0.001 0.000 0.215 135 G C -0.466 174.430 174.900 -0.006 0.000 1.345 135 G CA -0.479 44.629 45.100 0.013 0.000 0.877 135 G HN 0.443 nan 8.290 nan 0.000 0.549 136 E N -1.296 118.919 120.200 0.025 0.000 2.283 136 E HA 0.515 4.865 4.350 0.001 0.000 0.267 136 E C 1.220 177.818 176.600 -0.004 0.000 1.045 136 E CA -0.513 55.886 56.400 -0.002 0.000 0.884 136 E CB 2.031 31.751 29.700 0.033 0.000 1.106 136 E HN 0.338 nan 8.360 nan 0.000 0.408 137 V N 1.302 121.142 119.914 -0.123 0.000 2.407 137 V HA -0.182 3.938 4.120 0.001 0.000 0.245 137 V C 1.495 177.492 176.094 -0.161 0.000 1.041 137 V CA 1.453 63.628 62.300 -0.208 0.000 1.040 137 V CB -0.428 31.148 31.823 -0.412 0.000 0.671 137 V HN 0.625 nan 8.190 nan 0.000 0.455 138 F N 0.935 120.881 119.950 -0.008 0.000 2.095 138 F HA -0.198 4.329 4.527 0.001 0.000 0.298 138 F C 2.341 178.176 175.800 0.059 0.000 1.104 138 F CA 1.803 59.807 58.000 0.006 0.000 1.232 138 F CB -0.902 38.051 39.000 -0.078 0.000 0.987 138 F HN 0.221 nan 8.300 nan 0.000 0.475 139 D N -0.919 119.610 120.400 0.214 0.000 2.116 139 D HA -0.271 4.370 4.640 0.001 0.000 0.193 139 D C 2.067 178.475 176.300 0.179 0.000 0.998 139 D CA 1.576 55.675 54.000 0.165 0.000 0.836 139 D CB -1.040 39.838 40.800 0.130 0.000 0.951 139 D HN 0.344 nan 8.370 nan 0.000 0.449 140 Y N 1.467 121.807 120.300 0.067 0.000 2.114 140 Y HA -0.236 4.314 4.550 0.001 0.000 0.282 140 Y C 2.306 178.297 175.900 0.152 0.000 1.165 140 Y CA 1.505 59.660 58.100 0.091 0.000 1.148 140 Y CB -0.401 38.025 38.460 -0.056 0.000 0.972 140 Y HN -0.069 nan 8.280 nan 0.000 0.504 141 L N -1.303 120.063 121.223 0.238 0.000 2.017 141 L HA -0.239 4.101 4.340 0.001 0.000 0.208 141 L C 2.379 179.297 176.870 0.079 0.000 1.073 141 L CA 1.250 56.186 54.840 0.160 0.000 0.745 141 L CB -0.928 41.234 42.059 0.172 0.000 0.894 141 L HN 0.103 nan 8.230 nan 0.000 0.432 142 V N 0.213 120.189 119.914 0.103 0.000 2.469 142 V HA -0.305 3.815 4.120 0.001 0.000 0.251 142 V C 2.521 178.609 176.094 -0.011 0.000 1.064 142 V CA 1.954 64.292 62.300 0.063 0.000 1.066 142 V CB -0.786 31.087 31.823 0.085 0.000 0.667 142 V HN 0.518 nan 8.190 nan 0.000 0.461 143 A N -1.844 120.950 122.820 -0.045 0.000 2.147 143 A HA 0.016 4.336 4.320 0.001 0.000 0.211 143 A C 1.640 178.960 177.584 -0.440 0.000 1.160 143 A CA 0.887 52.801 52.037 -0.204 0.000 0.781 143 A CB -0.284 18.600 19.000 -0.194 0.000 0.842 143 A HN 0.701 nan 8.150 nan 0.000 0.475 144 H N -2.091 116.786 119.070 -0.322 0.000 3.398 144 H HA 0.428 4.984 4.556 0.001 0.000 0.260 144 H C 1.014 176.235 175.328 -0.179 0.000 1.189 144 H CA 0.117 55.966 56.048 -0.332 0.000 1.145 144 H CB 0.736 30.094 29.762 -0.673 0.000 1.599 144 H HN 0.677 nan 8.280 nan 0.000 0.615 145 G N 1.579 110.371 108.800 -0.014 0.000 2.725 145 G HA2 -0.274 3.686 3.960 0.001 0.000 0.220 145 G HA3 -0.274 3.686 3.960 0.001 0.000 0.220 145 G C -0.096 174.826 174.900 0.037 0.000 1.357 145 G CA -0.453 44.651 45.100 0.008 0.000 0.866 145 G HN 0.574 nan 8.290 nan 0.000 0.548 146 R N -0.817 119.692 120.500 0.015 0.000 2.774 146 R HA 0.572 4.912 4.340 0.001 0.000 0.269 146 R C 0.487 176.799 176.300 0.021 0.000 1.068 146 R CA -0.201 55.906 56.100 0.013 0.000 1.180 146 R CB 0.379 30.666 30.300 -0.021 0.000 1.077 146 R HN 0.544 nan 8.270 nan 0.000 0.513 147 M N 1.543 121.161 119.600 0.030 0.000 2.472 147 M HA 0.302 4.783 4.480 0.001 0.000 0.331 147 M C -0.280 176.027 176.300 0.011 0.000 1.170 147 M CA -0.794 54.528 55.300 0.036 0.000 1.009 147 M CB 2.191 34.822 32.600 0.050 0.000 1.672 147 M HN 0.544 nan 8.290 nan 0.000 0.453 148 K N 0.932 121.334 120.400 0.004 0.000 2.286 148 K HA 0.006 4.326 4.320 0.001 0.000 0.256 148 K C 0.736 177.373 176.600 0.062 0.000 0.999 148 K CA 0.028 56.319 56.287 0.007 0.000 0.908 148 K CB 0.537 33.035 32.500 -0.005 0.000 0.981 148 K HN 0.583 nan 8.250 nan 0.000 0.500 149 E N 1.217 121.481 120.200 0.108 0.000 2.153 149 E HA -0.240 4.110 4.350 0.001 0.000 0.194 149 E C 1.707 178.381 176.600 0.124 0.000 0.988 149 E CA 1.111 57.659 56.400 0.247 0.000 0.811 149 E CB 0.108 30.026 29.700 0.363 0.000 0.746 149 E HN 0.392 nan 8.360 nan 0.000 0.466 150 K N 1.355 121.768 120.400 0.022 0.000 2.057 150 K HA -0.202 4.118 4.320 0.001 0.000 0.206 150 K C 1.957 178.545 176.600 -0.020 0.000 1.050 150 K CA 1.275 57.536 56.287 -0.042 0.000 0.935 150 K CB 0.026 32.502 32.500 -0.041 0.000 0.715 150 K HN 0.058 nan 8.250 nan 0.000 0.439 151 E N -0.150 120.054 120.200 0.006 0.000 2.152 151 E HA -0.105 4.245 4.350 0.001 0.000 0.192 151 E C 1.767 178.383 176.600 0.026 0.000 0.983 151 E CA 0.709 57.108 56.400 -0.001 0.000 0.818 151 E CB 0.010 29.705 29.700 -0.007 0.000 0.758 151 E HN 0.420 nan 8.360 nan 0.000 0.467 152 A N 1.620 124.491 122.820 0.086 0.000 1.898 152 A HA -0.195 4.126 4.320 0.001 0.000 0.216 152 A C 2.169 179.911 177.584 0.265 0.000 1.181 152 A CA 1.496 53.630 52.037 0.162 0.000 0.620 152 A CB -0.525 18.608 19.000 0.221 0.000 0.819 152 A HN 0.194 nan 8.150 nan 0.000 0.442 153 R N -0.276 120.324 120.500 0.167 0.000 2.091 153 R HA -0.136 4.204 4.340 0.001 0.000 0.238 153 R C 2.249 178.556 176.300 0.012 0.000 1.136 153 R CA 1.625 57.679 56.100 -0.077 0.000 0.959 153 R CB -0.427 29.563 30.300 -0.516 0.000 0.856 153 R HN 0.426 nan 8.270 nan 0.000 0.437 154 A N 0.840 123.655 122.820 -0.008 0.000 1.898 154 A HA -0.152 4.169 4.320 0.001 0.000 0.216 154 A C 2.030 179.609 177.584 -0.007 0.000 1.181 154 A CA 1.624 53.650 52.037 -0.019 0.000 0.620 154 A CB -0.280 18.709 19.000 -0.018 0.000 0.819 154 A HN 0.296 nan 8.150 nan 0.000 0.442 155 K N -1.437 118.971 120.400 0.013 0.000 2.057 155 K HA -0.030 4.290 4.320 0.001 0.000 0.207 155 K C 1.610 178.261 176.600 0.085 0.000 1.049 155 K CA 1.336 57.625 56.287 0.002 0.000 0.931 155 K CB -0.360 32.116 32.500 -0.041 0.000 0.714 155 K HN 0.423 nan 8.250 nan 0.000 0.440 156 F N 1.578 121.526 119.950 -0.003 0.000 2.146 156 F HA -0.094 4.434 4.527 0.001 0.000 0.298 156 F C 1.986 177.787 175.800 0.001 0.000 1.096 156 F CA 1.262 59.280 58.000 0.031 0.000 1.275 156 F CB -0.051 39.057 39.000 0.181 0.000 1.008 156 F HN -0.097 nan 8.300 nan 0.000 0.480 157 R N -0.117 120.430 120.500 0.078 0.000 2.094 157 R HA -0.242 4.098 4.340 0.001 0.000 0.239 157 R C 2.215 178.456 176.300 -0.097 0.000 1.137 157 R CA 2.248 58.314 56.100 -0.057 0.000 0.943 157 R CB -0.660 29.571 30.300 -0.115 0.000 0.850 157 R HN 0.394 nan 8.270 nan 0.000 0.433 158 Q N 0.232 119.984 119.800 -0.080 0.000 2.061 158 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 158 Q C 2.214 178.126 176.000 -0.146 0.000 0.984 158 Q CA 1.592 57.345 55.803 -0.084 0.000 0.846 158 Q CB -0.219 28.470 28.738 -0.082 0.000 0.902 158 Q HN 0.410 nan 8.270 nan 0.000 0.421 159 I N -0.070 120.384 120.570 -0.193 0.000 2.264 159 I HA -0.267 3.903 4.170 0.001 0.000 0.248 159 I C 2.135 178.055 176.117 -0.327 0.000 1.111 159 I CA 0.931 62.064 61.300 -0.277 0.000 1.382 159 I CB -0.269 37.559 38.000 -0.286 0.000 1.060 159 I HN 0.068 nan 8.210 nan 0.000 0.418 160 V N -0.442 119.256 119.914 -0.360 0.000 2.446 160 V HA -0.188 3.932 4.120 0.001 0.000 0.244 160 V C 2.540 178.542 176.094 -0.154 0.000 1.039 160 V CA 1.879 63.977 62.300 -0.338 0.000 1.045 160 V CB 0.062 31.654 31.823 -0.386 0.000 0.681 160 V HN 0.431 nan 8.190 nan 0.000 0.459 161 S N 0.079 115.719 115.700 -0.101 0.000 2.402 161 S HA -0.127 4.344 4.470 0.001 0.000 0.229 161 S C 2.077 176.650 174.600 -0.045 0.000 1.021 161 S CA 1.577 59.797 58.200 0.033 0.000 0.974 161 S CB -0.178 63.089 63.200 0.111 0.000 0.800 161 S HN 0.584 nan 8.310 nan 0.000 0.484 162 A N 0.631 123.272 122.820 -0.298 0.000 1.897 162 A HA 0.085 4.405 4.320 0.001 0.000 0.215 162 A C 2.324 179.764 177.584 -0.240 0.000 1.181 162 A CA 1.462 53.109 52.037 -0.649 0.000 0.620 162 A CB -0.929 17.701 19.000 -0.616 0.000 0.821 162 A HN 0.430 nan 8.150 nan 0.000 0.443 163 V N 0.096 119.897 119.914 -0.188 0.000 2.358 163 V HA -0.259 3.862 4.120 0.001 0.000 0.246 163 V C 2.772 178.974 176.094 0.181 0.000 1.047 163 V CA 2.145 64.392 62.300 -0.089 0.000 1.035 163 V CB -0.626 31.080 31.823 -0.195 0.000 0.658 163 V HN 0.654 nan 8.190 nan 0.000 0.452 164 Q N -0.562 119.330 119.800 0.153 0.000 2.061 164 Q HA -0.279 4.061 4.340 0.001 0.000 0.204 164 Q C 2.235 178.384 176.000 0.248 0.000 0.984 164 Q CA 2.587 58.524 55.803 0.224 0.000 0.846 164 Q CB -0.399 28.434 28.738 0.158 0.000 0.902 164 Q HN 0.793 nan 8.270 nan 0.000 0.421 165 Y N 0.191 120.555 120.300 0.107 0.000 2.181 165 Y HA -0.240 4.311 4.550 0.001 0.000 0.288 165 Y C 2.535 178.510 175.900 0.125 0.000 1.146 165 Y CA 1.697 59.890 58.100 0.156 0.000 1.164 165 Y CB -0.569 38.011 38.460 0.201 0.000 0.982 165 Y HN 0.206 nan 8.280 nan 0.000 0.515 166 C N 0.516 119.907 119.300 0.153 0.000 2.401 166 C HA -0.251 4.209 4.460 0.001 0.000 0.276 166 C C 2.662 177.466 174.990 -0.310 0.000 1.233 166 C CA 1.544 60.570 59.018 0.013 0.000 1.753 166 C CB -1.450 26.329 27.740 0.065 0.000 2.029 166 C HN 0.660 nan 8.230 nan 0.000 0.478 167 H N 0.155 119.140 119.070 -0.141 0.000 2.321 167 H HA -0.131 4.426 4.556 0.001 0.000 0.300 167 H C 2.346 177.586 175.328 -0.146 0.000 1.087 167 H CA 1.572 57.514 56.048 -0.177 0.000 1.319 167 H CB -0.637 29.094 29.762 -0.052 0.000 1.379 167 H HN 0.646 nan 8.280 nan 0.000 0.501 168 Q N 0.315 120.119 119.800 0.006 0.000 2.217 168 Q HA -0.156 4.184 4.340 0.001 0.000 0.209 168 Q C 1.929 177.874 176.000 -0.093 0.000 0.988 168 Q CA 1.317 57.089 55.803 -0.051 0.000 0.878 168 Q CB 0.177 28.852 28.738 -0.104 0.000 0.909 168 Q HN 0.379 nan 8.270 nan 0.000 0.424 169 K N -0.962 119.358 120.400 -0.135 0.000 2.313 169 K HA 0.053 4.373 4.320 0.001 0.000 0.197 169 K C 0.146 176.859 176.600 0.188 0.000 1.061 169 K CA 0.371 56.650 56.287 -0.014 0.000 0.980 169 K CB 0.779 33.219 32.500 -0.099 0.000 0.888 169 K HN 0.127 nan 8.250 nan 0.000 0.502 170 Y N -1.550 118.705 120.300 -0.074 0.000 2.818 170 Y HA 0.542 5.092 4.550 0.001 0.000 0.322 170 Y C -0.706 175.147 175.900 -0.077 0.000 1.323 170 Y CA -1.999 56.068 58.100 -0.055 0.000 1.090 170 Y CB 0.377 38.811 38.460 -0.043 0.000 1.328 170 Y HN -0.264 nan 8.280 nan 0.000 0.482 171 I N 2.282 122.788 120.570 -0.107 0.000 2.315 171 I HA 0.424 4.594 4.170 0.001 0.000 0.291 171 I C -0.795 175.010 176.117 -0.521 0.000 1.006 171 I CA -0.882 60.292 61.300 -0.208 0.000 1.265 171 I CB 1.396 39.398 38.000 0.002 0.000 1.387 171 I HN 0.354 nan 8.210 nan 0.000 0.475 172 V N 6.504 126.096 119.914 -0.536 0.000 2.432 172 V HA 0.156 4.276 4.120 0.001 0.000 0.275 172 V C 0.716 176.589 176.094 -0.368 0.000 1.043 172 V CA -0.430 61.457 62.300 -0.689 0.000 0.925 172 V CB 0.732 31.975 31.823 -0.967 0.000 0.985 172 V HN 0.682 nan 8.190 nan 0.000 0.466 173 H N 4.399 123.383 119.070 -0.142 0.000 2.586 173 H HA 0.413 4.970 4.556 0.001 0.000 0.273 173 H C 0.527 175.684 175.328 -0.284 0.000 0.997 173 H CA -0.044 55.975 56.048 -0.049 0.000 1.177 173 H CB 0.661 30.434 29.762 0.019 0.000 1.471 173 H HN 0.513 nan 8.280 nan 0.000 0.538 174 R N 0.824 120.925 120.500 -0.664 0.000 2.781 174 R HA 0.177 4.517 4.340 0.001 0.000 0.269 174 R C -0.837 174.939 176.300 -0.874 0.000 1.025 174 R CA -0.861 54.861 56.100 -0.630 0.000 0.914 174 R CB 1.599 31.798 30.300 -0.169 0.000 1.236 174 R HN 0.116 nan 8.270 nan 0.000 0.465 175 D N 1.334 121.552 120.400 -0.303 0.000 2.339 175 D HA 0.064 4.704 4.640 0.001 0.000 0.245 175 D C -0.032 176.441 176.300 0.288 0.000 1.115 175 D CA -0.564 53.473 54.000 0.061 0.000 0.917 175 D CB 1.089 42.092 40.800 0.338 0.000 1.192 175 D HN 0.075 nan 8.370 nan 0.000 0.428 176 L N 0.831 122.367 121.223 0.522 0.000 2.525 176 L HA 0.024 4.365 4.340 0.001 0.000 0.278 176 L C 0.037 177.081 176.870 0.289 0.000 1.218 176 L CA 0.882 55.917 54.840 0.327 0.000 0.878 176 L CB -0.211 41.896 42.059 0.081 0.000 1.127 176 L HN 0.349 nan 8.230 nan 0.000 0.492 177 K N 3.181 123.715 120.400 0.222 0.000 2.385 177 K HA 0.601 4.921 4.320 0.001 0.000 0.248 177 K C 0.686 177.357 176.600 0.118 0.000 0.955 177 K CA -0.210 56.237 56.287 0.267 0.000 0.816 177 K CB 1.775 34.413 32.500 0.229 0.000 1.250 177 K HN 0.633 nan 8.250 nan 0.000 0.434 178 A N 1.725 124.508 122.820 -0.061 0.000 1.908 178 A HA -0.206 4.114 4.320 0.001 0.000 0.218 178 A C 1.623 179.207 177.584 0.001 0.000 1.181 178 A CA 1.838 53.791 52.037 -0.140 0.000 0.627 178 A CB -0.492 18.174 19.000 -0.557 0.000 0.818 178 A HN 0.861 nan 8.150 nan 0.000 0.445 179 E N 0.655 120.873 120.200 0.030 0.000 2.338 179 E HA -0.191 4.159 4.350 0.001 0.000 0.197 179 E C 1.057 177.665 176.600 0.012 0.000 1.007 179 E CA 1.381 57.802 56.400 0.035 0.000 0.849 179 E CB -0.889 28.846 29.700 0.057 0.000 0.774 179 E HN 0.822 nan 8.360 nan 0.000 0.506 180 N N 0.577 119.281 118.700 0.007 0.000 2.494 180 N HA 0.044 4.784 4.740 0.001 0.000 0.182 180 N C 0.054 175.507 175.510 -0.096 0.000 1.076 180 N CA 0.217 53.245 53.050 -0.037 0.000 0.908 180 N CB 0.041 38.513 38.487 -0.026 0.000 0.967 180 N HN 0.108 nan 8.380 nan 0.000 0.449 181 L N 2.061 123.226 121.223 -0.097 0.000 2.321 181 L HA 0.420 4.761 4.340 0.001 0.000 0.272 181 L C -0.734 176.050 176.870 -0.144 0.000 1.050 181 L CA -0.415 54.333 54.840 -0.153 0.000 0.893 181 L CB 0.371 42.306 42.059 -0.208 0.000 1.272 181 L HN -0.028 nan 8.230 nan 0.000 0.435 182 L N 2.877 124.018 121.223 -0.137 0.000 2.331 182 L HA 0.686 5.027 4.340 0.001 0.000 0.268 182 L C -0.409 176.365 176.870 -0.159 0.000 1.015 182 L CA -0.857 53.907 54.840 -0.127 0.000 0.807 182 L CB 1.568 43.564 42.059 -0.105 0.000 1.293 182 L HN 0.348 nan 8.230 nan 0.000 0.451 183 L N 0.463 121.589 121.223 -0.162 0.000 2.362 183 L HA 0.438 4.778 4.340 0.001 0.000 0.271 183 L C -0.817 175.946 176.870 -0.178 0.000 1.002 183 L CA -0.804 53.922 54.840 -0.190 0.000 0.818 183 L CB 1.929 43.839 42.059 -0.250 0.000 1.298 183 L HN 0.625 nan 8.230 nan 0.000 0.420 184 D N 1.171 121.470 120.400 -0.170 0.000 2.388 184 D HA 0.179 4.819 4.640 0.001 0.000 0.254 184 D C 1.310 177.523 176.300 -0.145 0.000 1.111 184 D CA -0.251 53.647 54.000 -0.171 0.000 0.993 184 D CB 1.084 41.805 40.800 -0.131 0.000 1.118 184 D HN 0.547 nan 8.370 nan 0.000 0.502 185 G N -0.202 108.518 108.800 -0.134 0.000 2.681 185 G HA2 -0.302 3.658 3.960 0.001 0.000 0.224 185 G HA3 -0.302 3.658 3.960 0.001 0.000 0.224 185 G C 0.616 175.477 174.900 -0.064 0.000 1.100 185 G CA 1.096 46.149 45.100 -0.078 0.000 0.743 185 G HN 0.611 nan 8.290 nan 0.000 0.612 186 D N -0.071 120.286 120.400 -0.072 0.000 2.491 186 D HA 0.231 4.871 4.640 0.001 0.000 0.228 186 D C 1.460 177.702 176.300 -0.097 0.000 1.183 186 D CA -0.264 53.696 54.000 -0.067 0.000 0.827 186 D CB 0.238 41.008 40.800 -0.050 0.000 0.989 186 D HN 0.068 nan 8.370 nan 0.000 0.494 187 M N -0.428 119.090 119.600 -0.136 0.000 2.856 187 M HA -0.223 4.258 4.480 0.001 0.000 0.189 187 M C -0.532 175.658 176.300 -0.184 0.000 0.612 187 M CA 0.623 55.800 55.300 -0.204 0.000 0.673 187 M CB -2.059 30.413 32.600 -0.213 0.000 2.440 187 M HN 0.076 nan 8.290 nan 0.000 0.437 188 N N 0.945 119.559 118.700 -0.142 0.000 2.530 188 N HA 0.396 5.137 4.740 0.001 0.000 0.277 188 N C 0.309 175.733 175.510 -0.144 0.000 1.168 188 N CA -0.409 52.566 53.050 -0.125 0.000 0.979 188 N CB 0.972 39.402 38.487 -0.094 0.000 1.141 188 N HN 0.186 nan 8.380 nan 0.000 0.459 189 I N 1.722 122.208 120.570 -0.140 0.000 2.634 189 I HA 0.045 4.216 4.170 0.001 0.000 0.284 189 I C 0.558 176.590 176.117 -0.142 0.000 1.124 189 I CA 0.337 61.544 61.300 -0.155 0.000 1.417 189 I CB 0.051 37.958 38.000 -0.156 0.000 1.396 189 I HN 0.181 nan 8.210 nan 0.000 0.571 190 K N 6.598 126.909 120.400 -0.149 0.000 2.613 190 K HA 0.431 4.752 4.320 0.001 0.000 0.248 190 K C -0.857 175.652 176.600 -0.151 0.000 0.959 190 K CA -0.815 55.389 56.287 -0.138 0.000 0.855 190 K CB 2.373 34.802 32.500 -0.119 0.000 1.143 190 K HN 0.243 nan 8.250 nan 0.000 0.437 191 I N 1.870 122.335 120.570 -0.174 0.000 2.519 191 I HA 0.341 4.511 4.170 0.001 0.000 0.287 191 I C 0.486 176.517 176.117 -0.143 0.000 1.047 191 I CA -0.636 60.556 61.300 -0.180 0.000 1.381 191 I CB 0.893 38.754 38.000 -0.232 0.000 1.417 191 I HN 0.618 nan 8.210 nan 0.000 0.540 192 A N 4.215 126.957 122.820 -0.131 0.000 2.381 192 A HA 0.612 4.932 4.320 0.001 0.000 0.299 192 A C -0.278 177.196 177.584 -0.183 0.000 1.049 192 A CA -0.483 51.474 52.037 -0.134 0.000 0.715 192 A CB 0.775 19.723 19.000 -0.087 0.000 1.222 192 A HN 0.813 nan 8.150 nan 0.000 0.428 193 D N 0.153 120.326 120.400 -0.379 0.000 2.772 193 D HA -0.172 4.468 4.640 0.001 0.000 0.233 193 D C -0.334 175.655 176.300 -0.518 0.000 1.143 193 D CA 1.146 54.694 54.000 -0.754 0.000 0.700 193 D CB -1.350 39.317 40.800 -0.221 0.000 1.076 193 D HN 0.528 nan 8.370 nan 0.000 0.430 194 F N 1.285 120.946 119.950 -0.481 0.000 2.533 194 F HA 0.390 4.917 4.527 0.001 0.000 0.378 194 F C 1.591 177.309 175.800 -0.137 0.000 1.070 194 F CA 0.699 58.560 58.000 -0.232 0.000 1.172 194 F CB 0.155 39.063 39.000 -0.153 0.000 1.085 194 F HN 0.282 nan 8.300 nan 0.000 0.552 195 G N 5.074 113.779 108.800 -0.159 0.000 2.141 195 G HA2 -0.273 3.688 3.960 0.001 0.000 0.242 195 G HA3 -0.273 3.688 3.960 0.001 0.000 0.242 195 G C 0.149 175.159 174.900 0.184 0.000 0.982 195 G CA -0.214 44.727 45.100 -0.266 0.000 0.662 195 G HN 0.606 nan 8.290 nan 0.000 0.527 196 F N 1.295 121.243 119.950 -0.002 0.000 2.375 196 F HA 0.545 5.072 4.527 0.001 0.000 0.333 196 F C 1.446 177.268 175.800 0.037 0.000 1.104 196 F CA -0.385 57.636 58.000 0.035 0.000 1.149 196 F CB 1.411 40.441 39.000 0.050 0.000 1.190 196 F HN 0.181 nan 8.300 nan 0.000 0.533 197 S N 1.819 117.632 115.700 0.189 0.000 2.580 197 S HA -0.111 4.359 4.470 0.001 0.000 0.261 197 S C 0.473 175.133 174.600 0.100 0.000 1.366 197 S CA -0.341 57.912 58.200 0.089 0.000 0.996 197 S CB 0.291 63.499 63.200 0.013 0.000 0.902 197 S HN 0.750 nan 8.310 nan 0.000 0.566 198 N N 0.498 119.215 118.700 0.028 0.000 2.401 198 N HA 0.090 4.831 4.740 0.001 0.000 0.264 198 N C 0.623 176.085 175.510 -0.080 0.000 1.238 198 N CA -0.054 53.006 53.050 0.017 0.000 0.889 198 N CB 0.020 38.523 38.487 0.026 0.000 1.196 198 N HN 0.835 nan 8.380 nan 0.000 0.511 199 E N 0.286 120.379 120.200 -0.178 0.000 2.110 199 E HA -0.112 4.239 4.350 0.001 0.000 0.193 199 E C -0.130 176.200 176.600 -0.450 0.000 0.988 199 E CA 1.201 57.373 56.400 -0.381 0.000 0.804 199 E CB -0.074 29.271 29.700 -0.592 0.000 0.745 199 E HN 0.427 nan 8.360 nan 0.000 0.458 200 F N 0.221 120.218 119.950 0.077 0.000 2.668 200 F HA 0.242 4.769 4.527 0.000 0.000 0.301 200 F C 0.790 176.622 175.800 0.054 0.000 1.106 200 F CA -0.520 57.523 58.000 0.070 0.000 1.289 200 F CB 0.841 39.853 39.000 0.020 0.000 1.006 200 F HN -0.148 nan 8.300 nan 0.000 0.535 201 T N 0.527 115.153 114.554 0.119 0.000 2.726 201 T HA 0.459 4.809 4.350 0.001 0.000 0.294 201 T C -0.106 174.625 174.700 0.052 0.000 1.013 201 T CA -0.011 62.143 62.100 0.090 0.000 0.996 201 T CB 1.225 70.121 68.868 0.048 0.000 1.016 201 T HN -0.052 nan 8.240 nan 0.000 0.529 212 S N 1.196 116.726 115.700 -0.284 0.000 2.526 212 S HA 0.770 5.240 4.470 0.001 0.000 0.293 212 S C -3.194 171.225 174.600 -0.303 0.000 1.092 212 S CA -1.131 56.846 58.200 -0.372 0.000 0.980 212 S CB 2.278 65.096 63.200 -0.637 0.000 1.048 212 S HN 0.363 nan 8.310 nan 0.000 0.483 213 P HA 0.209 nan 4.420 nan 0.000 0.266 213 P C -1.917 175.155 177.300 -0.379 0.000 1.193 213 P CA -1.027 61.683 63.100 -0.649 0.000 0.770 213 P CB -0.209 30.496 31.700 -1.658 0.000 0.836 214 P HA -0.142 nan 4.420 nan 0.000 0.218 214 P C -0.080 177.263 177.300 0.071 0.000 1.146 214 P CA 1.424 64.529 63.100 0.010 0.000 0.813 214 P CB -0.438 31.302 31.700 0.067 0.000 0.778 215 Y N -1.633 118.683 120.300 0.026 0.000 2.850 215 Y HA 0.774 5.324 4.550 0.001 0.000 0.360 215 Y C -0.175 175.853 175.900 0.213 0.000 1.174 215 Y CA -2.121 56.008 58.100 0.049 0.000 1.373 215 Y CB -0.314 38.011 38.460 -0.225 0.000 1.487 215 Y HN -0.153 nan 8.280 nan 0.000 0.553 216 A N 1.426 124.432 122.820 0.310 0.000 2.500 216 A HA 0.749 5.069 4.320 0.001 0.000 0.288 216 A C -0.137 177.608 177.584 0.268 0.000 1.045 216 A CA -0.482 51.716 52.037 0.269 0.000 0.830 216 A CB 0.056 19.105 19.000 0.082 0.000 1.337 216 A HN 1.103 nan 8.150 nan 0.000 0.400 217 A N 4.607 127.526 122.820 0.164 0.000 2.616 217 A HA 0.397 4.718 4.320 0.001 0.000 0.234 217 A C -0.731 176.572 177.584 -0.468 0.000 1.024 217 A CA 0.391 52.241 52.037 -0.311 0.000 0.758 217 A CB -0.210 18.744 19.000 -0.077 0.000 0.939 217 A HN 0.628 nan 8.150 nan 0.000 0.510 218 P HA -0.210 nan 4.420 nan 0.000 0.217 218 P C 1.151 178.251 177.300 -0.333 0.000 1.150 218 P CA 1.626 64.247 63.100 -0.799 0.000 0.832 218 P CB -0.047 31.024 31.700 -1.048 0.000 0.787 219 E N 0.146 120.176 120.200 -0.283 0.000 2.265 219 E HA -0.159 4.191 4.350 0.001 0.000 0.196 219 E C 1.989 178.574 176.600 -0.025 0.000 0.996 219 E CA 0.715 57.041 56.400 -0.124 0.000 0.832 219 E CB -1.200 28.429 29.700 -0.119 0.000 0.756 219 E HN 0.181 nan 8.360 nan 0.000 0.491 220 L N 0.315 121.553 121.223 0.025 0.000 2.131 220 L HA -0.037 4.303 4.340 0.001 0.000 0.210 220 L C 2.025 178.926 176.870 0.051 0.000 1.092 220 L CA 1.365 56.237 54.840 0.054 0.000 0.759 220 L CB -0.458 41.642 42.059 0.069 0.000 0.903 220 L HN 0.019 nan 8.230 nan 0.000 0.435 221 F N -1.296 118.571 119.950 -0.139 0.000 2.771 221 F HA -0.057 4.471 4.527 0.001 0.000 0.299 221 F C 1.765 177.498 175.800 -0.111 0.000 1.177 221 F CA -0.072 57.852 58.000 -0.126 0.000 1.450 221 F CB 0.029 38.937 39.000 -0.155 0.000 1.114 221 F HN 0.179 nan 8.300 nan 0.000 0.587 222 Q N -0.288 119.551 119.800 0.065 0.000 2.282 222 Q HA 0.230 4.570 4.340 0.001 0.000 0.206 222 Q C 1.968 177.961 176.000 -0.011 0.000 0.878 222 Q CA 0.698 56.505 55.803 0.007 0.000 0.944 222 Q CB 0.587 29.310 28.738 -0.024 0.000 1.100 222 Q HN 0.485 nan 8.270 nan 0.000 0.509 223 G N 2.010 110.799 108.800 -0.018 0.000 2.234 223 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 223 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 223 G C 0.382 175.273 174.900 -0.014 0.000 0.987 223 G CA 0.639 45.722 45.100 -0.027 0.000 0.625 223 G HN 0.366 nan 8.290 nan 0.000 0.532 224 K N 1.629 122.023 120.400 -0.009 0.000 2.416 224 K HA 0.522 4.842 4.320 0.001 0.000 0.283 224 K C 0.761 177.373 176.600 0.018 0.000 1.037 224 K CA 0.482 56.767 56.287 -0.003 0.000 0.995 224 K CB 0.331 32.823 32.500 -0.014 0.000 0.938 224 K HN 0.666 nan 8.250 nan 0.000 0.475 225 K N 3.978 124.397 120.400 0.031 0.000 2.397 225 K HA -0.127 4.194 4.320 0.001 0.000 0.265 225 K C -0.434 176.233 176.600 0.112 0.000 0.982 225 K CA 0.328 56.659 56.287 0.074 0.000 0.931 225 K CB -0.192 32.349 32.500 0.067 0.000 0.943 225 K HN 0.659 nan 8.250 nan 0.000 0.501 226 Y N 2.567 122.891 120.300 0.041 0.000 2.865 226 Y HA -0.049 4.502 4.550 0.001 0.000 0.338 226 Y C 1.154 177.088 175.900 0.057 0.000 1.269 226 Y CA 1.229 59.366 58.100 0.061 0.000 1.585 226 Y CB 0.530 39.039 38.460 0.082 0.000 1.224 226 Y HN 0.809 nan 8.280 nan 0.000 0.554 227 D N 4.011 124.164 120.400 -0.413 0.000 2.479 227 D HA 0.380 5.021 4.640 0.001 0.000 0.218 227 D C 0.675 176.710 176.300 -0.441 0.000 1.177 227 D CA 0.619 54.434 54.000 -0.309 0.000 0.830 227 D CB 0.176 40.889 40.800 -0.146 0.000 1.014 227 D HN 0.851 nan 8.370 nan 0.000 0.503 228 G N 1.396 109.644 108.800 -0.920 0.000 2.298 228 G HA2 -0.127 3.833 3.960 0.001 0.000 0.309 228 G HA3 -0.127 3.833 3.960 0.001 0.000 0.309 228 G C -2.467 172.243 174.900 -0.318 0.000 1.279 228 G CA -0.511 44.282 45.100 -0.512 0.000 1.042 228 G HN -0.154 nan 8.290 nan 0.000 0.480 229 P HA -0.039 nan 4.420 nan 0.000 0.228 229 P C 1.096 178.377 177.300 -0.032 0.000 1.143 229 P CA 1.741 64.761 63.100 -0.133 0.000 0.771 229 P CB 0.117 31.654 31.700 -0.271 0.000 0.764 230 E N -0.628 119.527 120.200 -0.074 0.000 2.099 230 E HA -0.062 4.289 4.350 0.001 0.000 0.191 230 E C 1.604 178.229 176.600 0.041 0.000 0.962 230 E CA 0.710 57.096 56.400 -0.024 0.000 0.826 230 E CB -0.014 29.641 29.700 -0.075 0.000 0.788 230 E HN -0.009 nan 8.360 nan 0.000 0.461 231 V N 2.003 121.913 119.914 -0.006 0.000 2.591 231 V HA -0.166 3.955 4.120 0.001 0.000 0.249 231 V C 1.712 177.977 176.094 0.285 0.000 1.053 231 V CA 1.649 64.023 62.300 0.123 0.000 1.068 231 V CB -0.503 31.379 31.823 0.097 0.000 0.689 231 V HN 0.190 nan 8.190 nan 0.000 0.462 232 D N 0.680 121.262 120.400 0.303 0.000 2.106 232 D HA -0.173 4.467 4.640 0.001 0.000 0.191 232 D C 2.187 178.647 176.300 0.266 0.000 0.997 232 D CA 1.478 55.684 54.000 0.343 0.000 0.834 232 D CB -0.503 40.514 40.800 0.361 0.000 0.956 232 D HN 0.282 nan 8.370 nan 0.000 0.448 233 V N 0.824 120.869 119.914 0.218 0.000 2.469 233 V HA -0.216 3.904 4.120 0.001 0.000 0.251 233 V C 2.039 178.287 176.094 0.256 0.000 1.064 233 V CA 1.361 63.781 62.300 0.200 0.000 1.066 233 V CB -0.389 31.528 31.823 0.156 0.000 0.667 233 V HN 0.415 nan 8.190 nan 0.000 0.461 234 W N 0.612 121.987 121.300 0.126 0.000 2.408 234 W HA -0.163 4.497 4.660 0.001 0.000 0.311 234 W C 2.556 179.173 176.519 0.164 0.000 1.190 234 W CA 1.739 59.159 57.345 0.124 0.000 1.321 234 W CB -0.541 28.978 29.460 0.097 0.000 1.143 234 W HN 0.298 nan 8.180 nan 0.000 0.501 235 S N 1.553 117.519 115.700 0.444 0.000 2.372 235 S HA -0.259 4.211 4.470 0.001 0.000 0.227 235 S C 1.743 176.504 174.600 0.268 0.000 1.044 235 S CA 1.911 60.340 58.200 0.383 0.000 1.050 235 S CB -0.869 62.564 63.200 0.389 0.000 0.901 235 S HN 0.148 nan 8.310 nan 0.000 0.447 236 L N 1.343 122.711 121.223 0.242 0.000 2.187 236 L HA -0.050 4.290 4.340 0.001 0.000 0.213 236 L C 2.352 179.419 176.870 0.328 0.000 1.100 236 L CA 1.625 56.636 54.840 0.285 0.000 0.765 236 L CB -1.357 40.820 42.059 0.197 0.000 0.904 236 L HN 0.396 nan 8.230 nan 0.000 0.437 237 G N -1.969 106.882 108.800 0.086 0.000 2.408 237 G HA2 -0.098 3.862 3.960 0.001 0.000 0.215 237 G HA3 -0.098 3.862 3.960 0.001 0.000 0.215 237 G C 1.556 176.337 174.900 -0.198 0.000 1.156 237 G CA 0.765 45.788 45.100 -0.128 0.000 0.793 237 G HN 0.268 nan 8.290 nan 0.000 0.535 238 V N 1.139 120.968 119.914 -0.140 0.000 2.358 238 V HA -0.113 4.008 4.120 0.001 0.000 0.246 238 V C 2.729 178.927 176.094 0.173 0.000 1.047 238 V CA 1.256 63.538 62.300 -0.030 0.000 1.035 238 V CB -0.428 31.460 31.823 0.107 0.000 0.658 238 V HN 0.337 nan 8.190 nan 0.000 0.452 239 I N -0.353 120.374 120.570 0.261 0.000 2.118 239 I HA -0.293 3.877 4.170 0.001 0.000 0.241 239 I C 2.425 178.544 176.117 0.004 0.000 1.070 239 I CA 1.769 63.200 61.300 0.218 0.000 1.327 239 I CB -0.335 37.801 38.000 0.226 0.000 1.034 239 I HN 0.253 nan 8.210 nan 0.000 0.405 240 L N -0.583 120.524 121.223 -0.193 0.000 2.056 240 L HA -0.276 4.065 4.340 0.001 0.000 0.207 240 L C 2.676 179.327 176.870 -0.365 0.000 1.078 240 L CA 1.734 56.237 54.840 -0.562 0.000 0.749 240 L CB -0.449 41.036 42.059 -0.957 0.000 0.901 240 L HN 0.287 nan 8.230 nan 0.000 0.433 241 Y N 0.883 120.968 120.300 -0.359 0.000 2.207 241 Y HA -0.321 4.229 4.550 0.001 0.000 0.287 241 Y C 2.848 178.633 175.900 -0.193 0.000 1.156 241 Y CA 2.515 60.417 58.100 -0.330 0.000 1.182 241 Y CB -0.285 37.926 38.460 -0.414 0.000 0.979 241 Y HN 0.401 nan 8.280 nan 0.000 0.521 242 T N -2.041 112.557 114.554 0.074 0.000 2.894 242 T HA -0.126 4.224 4.350 0.001 0.000 0.258 242 T C 2.030 176.723 174.700 -0.012 0.000 1.043 242 T CA 1.185 63.348 62.100 0.104 0.000 1.141 242 T CB -0.880 68.162 68.868 0.289 0.000 0.873 242 T HN 0.385 nan 8.240 nan 0.000 0.449 243 L N 1.255 122.444 121.223 -0.058 0.000 1.997 243 L HA -0.084 4.257 4.340 0.001 0.000 0.216 243 L C 2.945 179.761 176.870 -0.090 0.000 1.074 243 L CA 2.029 56.826 54.840 -0.071 0.000 0.763 243 L CB -0.586 41.412 42.059 -0.102 0.000 0.890 243 L HN 0.387 nan 8.230 nan 0.000 0.434 244 V N -2.671 117.128 119.914 -0.193 0.000 3.406 244 V HA -0.025 4.096 4.120 0.001 0.000 0.263 244 V C 1.922 177.940 176.094 -0.126 0.000 1.172 244 V CA 1.509 63.712 62.300 -0.163 0.000 1.140 244 V CB 0.429 32.126 31.823 -0.210 0.000 0.784 244 V HN 0.553 nan 8.190 nan 0.000 0.467 245 S N -1.820 113.751 115.700 -0.214 0.000 2.604 245 S HA 0.446 4.916 4.470 0.001 0.000 0.235 245 S C 1.763 176.343 174.600 -0.033 0.000 1.043 245 S CA 0.906 59.010 58.200 -0.160 0.000 0.997 245 S CB 0.840 63.718 63.200 -0.538 0.000 0.956 245 S HN 1.632 nan 8.310 nan 0.000 0.535 246 G N 1.672 110.464 108.800 -0.013 0.000 2.320 246 G HA2 -0.301 3.660 3.960 0.001 0.000 0.242 246 G HA3 -0.301 3.660 3.960 0.001 0.000 0.242 246 G C 0.269 175.220 174.900 0.084 0.000 1.033 246 G CA 0.355 45.481 45.100 0.044 0.000 0.620 246 G HN 1.503 nan 8.290 nan 0.000 0.517 247 S N 0.417 116.176 115.700 0.098 0.000 2.664 247 S HA 0.810 5.281 4.470 0.001 0.000 0.304 247 S C 0.109 174.855 174.600 0.243 0.000 1.099 247 S CA -1.000 57.291 58.200 0.152 0.000 1.003 247 S CB 2.264 65.544 63.200 0.133 0.000 1.092 247 S HN 0.627 nan 8.310 nan 0.000 0.525 248 L N 2.148 123.467 121.223 0.161 0.000 2.461 248 L HA 0.244 4.584 4.340 0.001 0.000 0.272 248 L C -1.021 175.717 176.870 -0.220 0.000 1.197 248 L CA -1.555 53.325 54.840 0.066 0.000 0.836 248 L CB 0.383 42.465 42.059 0.039 0.000 1.105 248 L HN 0.592 nan 8.230 nan 0.000 0.477 249 P HA -0.054 nan 4.420 nan 0.000 0.224 249 P C -0.207 176.364 177.300 -1.215 0.000 1.157 249 P CA 1.050 63.206 63.100 -1.573 0.000 0.799 249 P CB 0.268 30.624 31.700 -2.239 0.000 0.809 250 F N -0.037 119.786 119.950 -0.212 0.000 2.507 250 F HA 0.584 5.111 4.527 0.001 0.000 0.325 250 F C 0.548 176.327 175.800 -0.035 0.000 1.116 250 F CA -0.698 57.249 58.000 -0.088 0.000 0.930 250 F CB 1.453 40.423 39.000 -0.050 0.000 1.146 250 F HN -0.242 nan 8.300 nan 0.000 0.447 251 D N -0.063 120.433 120.400 0.160 0.000 2.825 251 D HA 0.764 5.404 4.640 0.001 0.000 0.327 251 D C -0.636 175.724 176.300 0.099 0.000 1.277 251 D CA -0.253 53.818 54.000 0.118 0.000 0.950 251 D CB 2.487 43.334 40.800 0.078 0.000 1.438 251 D HN 0.778 nan 8.370 nan 0.000 0.526 252 G N -0.255 108.591 108.800 0.076 0.000 2.316 252 G HA2 0.161 4.121 3.960 0.001 0.000 0.296 252 G HA3 0.161 4.121 3.960 0.001 0.000 0.296 252 G C -0.215 174.716 174.900 0.052 0.000 1.399 252 G CA -0.311 44.825 45.100 0.060 0.000 0.833 252 G HN 0.282 nan 8.290 nan 0.000 0.565 253 Q N -0.411 119.414 119.800 0.042 0.000 2.096 253 Q HA 0.025 4.366 4.340 0.001 0.000 0.204 253 Q C 1.179 177.199 176.000 0.033 0.000 0.982 253 Q CA 2.557 58.381 55.803 0.034 0.000 0.850 253 Q CB -0.112 28.643 28.738 0.028 0.000 0.901 253 Q HN 0.796 nan 8.270 nan 0.000 0.422 254 N N -3.483 115.239 118.700 0.036 0.000 2.972 254 N HA 0.142 4.882 4.740 0.001 0.000 0.262 254 N C -0.005 175.530 175.510 0.043 0.000 1.478 254 N CA -0.699 52.370 53.050 0.032 0.000 0.841 254 N CB -0.071 38.430 38.487 0.022 0.000 1.512 254 N HN -0.153 nan 8.380 nan 0.000 0.548 255 L N -0.746 120.497 121.223 0.034 0.000 2.064 255 L HA -0.319 4.022 4.340 0.001 0.000 0.216 255 L C 2.452 179.362 176.870 0.066 0.000 1.077 255 L CA 2.996 57.863 54.840 0.045 0.000 0.766 255 L CB -0.987 41.076 42.059 0.007 0.000 0.890 255 L HN 0.957 nan 8.230 nan 0.000 0.435 256 K N -0.594 119.832 120.400 0.042 0.000 2.228 256 K HA -0.138 4.183 4.320 0.001 0.000 0.202 256 K C 1.838 178.459 176.600 0.036 0.000 1.051 256 K CA 1.196 57.506 56.287 0.037 0.000 0.960 256 K CB -0.429 32.084 32.500 0.021 0.000 0.743 256 K HN 0.504 nan 8.250 nan 0.000 0.458 257 E N -0.177 120.046 120.200 0.039 0.000 2.051 257 E HA 0.030 4.381 4.350 0.001 0.000 0.189 257 E C 2.079 178.705 176.600 0.043 0.000 0.979 257 E CA 0.792 57.215 56.400 0.038 0.000 0.803 257 E CB -0.069 29.655 29.700 0.041 0.000 0.761 257 E HN 0.426 nan 8.360 nan 0.000 0.451 258 L N 0.799 122.062 121.223 0.067 0.000 1.989 258 L HA -0.313 4.027 4.340 0.001 0.000 0.211 258 L C 2.893 179.759 176.870 -0.008 0.000 1.071 258 L CA 2.357 57.244 54.840 0.078 0.000 0.749 258 L CB -0.328 41.819 42.059 0.147 0.000 0.890 258 L HN 0.092 nan 8.230 nan 0.000 0.431 259 R N -0.127 120.416 120.500 0.070 0.000 2.070 259 R HA -0.155 4.185 4.340 0.001 0.000 0.233 259 R C 2.182 178.397 176.300 -0.142 0.000 1.137 259 R CA 2.210 58.290 56.100 -0.033 0.000 0.945 259 R CB -2.066 28.392 30.300 0.263 0.000 0.845 259 R HN 0.604 nan 8.270 nan 0.000 0.430 260 E N 1.145 121.312 120.200 -0.054 0.000 2.048 260 E HA -0.305 4.045 4.350 0.001 0.000 0.202 260 E C 2.270 178.810 176.600 -0.099 0.000 1.021 260 E CA 1.980 58.343 56.400 -0.061 0.000 0.825 260 E CB -0.573 29.116 29.700 -0.018 0.000 0.756 260 E HN 0.644 nan 8.360 nan 0.000 0.454 261 R N -0.322 120.135 120.500 -0.073 0.000 2.103 261 R HA -0.091 4.249 4.340 0.001 0.000 0.234 261 R C 2.670 178.802 176.300 -0.280 0.000 1.132 261 R CA 1.644 57.715 56.100 -0.048 0.000 0.925 261 R CB -1.137 29.215 30.300 0.087 0.000 0.842 261 R HN 0.376 nan 8.270 nan 0.000 0.430 262 V N 1.064 120.657 119.914 -0.534 0.000 2.250 262 V HA -0.303 3.817 4.120 0.001 0.000 0.250 262 V C 2.230 177.894 176.094 -0.715 0.000 1.060 262 V CA 2.234 63.925 62.300 -1.013 0.000 1.030 262 V CB -0.614 30.594 31.823 -1.025 0.000 0.643 262 V HN 0.293 nan 8.190 nan 0.000 0.445 263 L N -0.754 120.162 121.223 -0.511 0.000 2.217 263 L HA -0.084 4.257 4.340 0.001 0.000 0.211 263 L C 2.644 179.384 176.870 -0.216 0.000 1.107 263 L CA 1.332 55.956 54.840 -0.361 0.000 0.783 263 L CB -0.632 41.266 42.059 -0.268 0.000 0.919 263 L HN 0.218 nan 8.230 nan 0.000 0.442 264 R N 0.864 121.266 120.500 -0.164 0.000 2.115 264 R HA -0.074 4.266 4.340 0.001 0.000 0.226 264 R C 1.441 177.741 176.300 0.001 0.000 1.100 264 R CA 0.915 56.976 56.100 -0.064 0.000 0.980 264 R CB -0.179 30.108 30.300 -0.023 0.000 0.875 264 R HN 0.411 nan 8.270 nan 0.000 0.445 265 G N 1.650 110.436 108.800 -0.024 0.000 2.203 265 G HA2 -0.257 3.704 3.960 0.001 0.000 0.263 265 G HA3 -0.257 3.704 3.960 0.001 0.000 0.263 265 G C -0.426 174.751 174.900 0.462 0.000 1.012 265 G CA 0.470 45.701 45.100 0.219 0.000 0.749 265 G HN 0.189 nan 8.290 nan 0.000 0.512 266 K N -0.191 120.409 120.400 0.333 0.000 2.174 266 K HA 0.647 4.968 4.320 0.001 0.000 0.275 266 K C 0.087 176.863 176.600 0.293 0.000 1.015 266 K CA -0.455 55.929 56.287 0.163 0.000 0.933 266 K CB 1.055 33.587 32.500 0.054 0.000 1.025 266 K HN 0.678 nan 8.250 nan 0.000 0.463 267 Y N -1.841 118.471 120.300 0.020 0.000 2.609 267 Y HA 0.575 5.125 4.550 0.001 0.000 0.336 267 Y C -0.503 175.355 175.900 -0.070 0.000 1.129 267 Y CA -1.337 56.680 58.100 -0.139 0.000 1.040 267 Y CB 1.179 39.339 38.460 -0.499 0.000 1.310 267 Y HN 0.327 nan 8.280 nan 0.000 0.460 268 R N 2.336 122.875 120.500 0.065 0.000 2.598 268 R HA 0.714 5.054 4.340 0.001 0.000 0.279 268 R C -0.611 175.807 176.300 0.197 0.000 0.984 268 R CA -1.001 55.126 56.100 0.044 0.000 0.999 268 R CB 2.122 32.437 30.300 0.025 0.000 1.114 268 R HN 0.875 nan 8.270 nan 0.000 0.493 269 I N -0.945 119.685 120.570 0.100 0.000 2.676 269 I HA 0.586 4.756 4.170 0.001 0.000 0.309 269 I C -2.292 173.762 176.117 -0.106 0.000 0.990 269 I CA -2.639 58.692 61.300 0.052 0.000 1.168 269 I CB 1.162 39.163 38.000 0.002 0.000 1.343 269 I HN 0.315 nan 8.210 nan 0.000 0.482 270 P HA 0.221 nan 4.420 nan 0.000 0.277 270 P C 0.145 177.096 177.300 -0.582 0.000 1.240 270 P CA -0.476 62.335 63.100 -0.482 0.000 0.798 270 P CB 0.394 31.532 31.700 -0.938 0.000 0.979 271 F N 0.447 120.157 119.950 -0.398 0.000 2.365 271 F HA -0.137 4.390 4.527 0.001 0.000 0.300 271 F C 1.598 177.284 175.800 -0.189 0.000 1.090 271 F CA 0.588 58.464 58.000 -0.207 0.000 1.408 271 F CB -1.429 37.536 39.000 -0.059 0.000 1.060 271 F HN 0.306 nan 8.300 nan 0.000 0.534 272 Y N -0.139 119.455 120.300 -1.176 0.000 2.519 272 Y HA 0.210 4.760 4.550 0.001 0.000 0.287 272 Y C 1.450 177.146 175.900 -0.340 0.000 1.128 272 Y CA -0.852 56.779 58.100 -0.782 0.000 1.282 272 Y CB -1.217 36.719 38.460 -0.875 0.000 1.027 272 Y HN 0.169 nan 8.280 nan 0.000 0.551 273 M N 3.109 122.389 119.600 -0.532 0.000 2.327 273 M HA 0.049 4.529 4.480 0.001 0.000 0.353 273 M C 0.568 176.782 176.300 -0.144 0.000 1.539 273 M CA 0.177 55.306 55.300 -0.285 0.000 1.039 273 M CB 0.368 32.747 32.600 -0.369 0.000 1.967 273 M HN 0.480 nan 8.290 nan 0.000 0.459 274 S N 2.929 118.604 115.700 -0.042 0.000 2.576 274 S HA 0.035 4.505 4.470 0.001 0.000 0.272 274 S C 1.272 175.869 174.600 -0.005 0.000 1.352 274 S CA -0.072 58.140 58.200 0.020 0.000 1.021 274 S CB 0.987 64.260 63.200 0.122 0.000 0.887 274 S HN 0.881 nan 8.310 nan 0.000 0.542 275 T N -0.595 113.974 114.554 0.025 0.000 2.746 275 T HA -0.159 4.192 4.350 0.001 0.000 0.267 275 T C 1.160 175.878 174.700 0.031 0.000 1.039 275 T CA 1.640 63.750 62.100 0.016 0.000 1.142 275 T CB -0.922 67.961 68.868 0.024 0.000 0.866 275 T HN 0.622 nan 8.240 nan 0.000 0.444 276 D N 0.479 120.941 120.400 0.102 0.000 2.116 276 D HA -0.115 4.525 4.640 0.001 0.000 0.193 276 D C 2.363 178.704 176.300 0.068 0.000 0.998 276 D CA 1.429 55.536 54.000 0.178 0.000 0.836 276 D CB -0.969 40.048 40.800 0.361 0.000 0.951 276 D HN 0.541 nan 8.370 nan 0.000 0.449 277 C N 0.991 120.216 119.300 -0.126 0.000 2.446 277 C HA -0.063 4.397 4.460 0.001 0.000 0.277 277 C C 2.553 177.307 174.990 -0.393 0.000 1.275 277 C CA 0.980 59.580 59.018 -0.697 0.000 1.727 277 C CB -0.880 26.340 27.740 -0.866 0.000 2.010 277 C HN 0.330 nan 8.230 nan 0.000 0.486 278 E N 0.334 120.411 120.200 -0.204 0.000 2.106 278 E HA -0.195 4.155 4.350 0.001 0.000 0.192 278 E C 1.828 178.390 176.600 -0.064 0.000 0.984 278 E CA 1.437 57.766 56.400 -0.118 0.000 0.806 278 E CB -0.335 29.325 29.700 -0.066 0.000 0.750 278 E HN 0.764 nan 8.360 nan 0.000 0.458 279 N N 0.759 119.433 118.700 -0.042 0.000 2.069 279 N HA -0.164 4.577 4.740 0.001 0.000 0.191 279 N C 2.085 177.592 175.510 -0.004 0.000 1.031 279 N CA 0.907 53.956 53.050 -0.001 0.000 0.852 279 N CB -0.113 38.392 38.487 0.030 0.000 1.018 279 N HN 0.166 nan 8.380 nan 0.000 0.423 280 L N 1.378 122.578 121.223 -0.038 0.000 2.012 280 L HA -0.159 4.181 4.340 0.001 0.000 0.210 280 L C 1.960 178.791 176.870 -0.065 0.000 1.073 280 L CA 1.433 56.257 54.840 -0.027 0.000 0.748 280 L CB -0.379 41.649 42.059 -0.053 0.000 0.891 280 L HN 0.292 nan 8.230 nan 0.000 0.431 281 L N -0.032 121.104 121.223 -0.144 0.000 2.127 281 L HA -0.259 4.081 4.340 0.001 0.000 0.211 281 L C 2.508 179.373 176.870 -0.008 0.000 1.089 281 L CA 1.287 56.054 54.840 -0.122 0.000 0.757 281 L CB -0.374 41.608 42.059 -0.128 0.000 0.899 281 L HN 0.266 nan 8.230 nan 0.000 0.434 282 K N -0.123 120.297 120.400 0.033 0.000 2.442 282 K HA -0.125 4.195 4.320 0.001 0.000 0.198 282 K C 1.675 178.316 176.600 0.069 0.000 1.042 282 K CA 0.781 57.113 56.287 0.074 0.000 0.958 282 K CB 0.140 32.673 32.500 0.054 0.000 0.766 282 K HN 0.320 nan 8.250 nan 0.000 0.474 283 K N -0.220 120.212 120.400 0.053 0.000 2.352 283 K HA 0.116 4.436 4.320 0.001 0.000 0.194 283 K C 1.519 178.165 176.600 0.077 0.000 1.038 283 K CA 0.235 56.563 56.287 0.069 0.000 1.023 283 K CB 0.477 33.020 32.500 0.071 0.000 0.840 283 K HN 0.030 nan 8.250 nan 0.000 0.519 284 L N 0.071 121.319 121.223 0.041 0.000 2.347 284 L HA 0.131 4.471 4.340 0.001 0.000 0.196 284 L C 1.025 177.877 176.870 -0.030 0.000 1.072 284 L CA 0.191 55.048 54.840 0.029 0.000 0.817 284 L CB -0.021 42.032 42.059 -0.009 0.000 1.029 284 L HN 0.005 nan 8.230 nan 0.000 0.478 285 L N 2.788 123.906 121.223 -0.175 0.000 2.533 285 L HA 0.186 4.526 4.340 0.001 0.000 0.239 285 L C -0.331 176.566 176.870 0.046 0.000 1.376 285 L CA -0.266 54.290 54.840 -0.474 0.000 1.240 285 L CB 0.044 41.699 42.059 -0.674 0.000 1.487 285 L HN 0.051 nan 8.230 nan 0.000 0.419 286 V N 0.307 120.433 119.914 0.354 0.000 2.495 286 V HA 0.289 4.409 4.120 0.001 0.000 0.298 286 V C 0.879 177.262 176.094 0.482 0.000 1.031 286 V CA -0.504 62.027 62.300 0.386 0.000 0.871 286 V CB 2.186 34.136 31.823 0.212 0.000 0.988 286 V HN 0.455 nan 8.190 nan 0.000 0.432 287 L N 3.650 125.075 121.223 0.337 0.000 2.017 287 L HA -0.013 4.327 4.340 0.001 0.000 0.208 287 L C 1.409 178.287 176.870 0.014 0.000 1.073 287 L CA 1.693 56.602 54.840 0.114 0.000 0.745 287 L CB -0.236 41.847 42.059 0.040 0.000 0.894 287 L HN 0.944 nan 8.230 nan 0.000 0.432 288 N N 0.282 119.010 118.700 0.046 0.000 2.422 288 N HA 0.077 4.817 4.740 0.001 0.000 0.264 288 N C -2.024 173.506 175.510 0.034 0.000 1.063 288 N CA -1.672 51.385 53.050 0.012 0.000 0.959 288 N CB 1.263 39.755 38.487 0.009 0.000 1.087 288 N HN -0.190 nan 8.380 nan 0.000 0.483 289 P HA -0.069 nan 4.420 nan 0.000 0.222 289 P C 1.171 178.488 177.300 0.027 0.000 1.147 289 P CA 0.594 63.708 63.100 0.023 0.000 0.790 289 P CB -0.025 31.664 31.700 -0.018 0.000 0.780 290 I N -1.828 118.751 120.570 0.015 0.000 2.928 290 I HA 0.004 4.174 4.170 0.001 0.000 0.266 290 I C 1.347 177.481 176.117 0.029 0.000 1.234 290 I CA 1.305 62.614 61.300 0.015 0.000 1.483 290 I CB -0.678 37.324 38.000 0.003 0.000 1.097 290 I HN -0.270 nan 8.210 nan 0.000 0.455 291 K N 1.095 121.521 120.400 0.044 0.000 2.487 291 K HA 0.127 4.448 4.320 0.001 0.000 0.192 291 K C 0.270 176.910 176.600 0.068 0.000 1.027 291 K CA 0.009 56.327 56.287 0.052 0.000 1.054 291 K CB 0.014 32.548 32.500 0.057 0.000 0.824 291 K HN 0.387 nan 8.250 nan 0.000 0.510 292 R N 0.943 121.490 120.500 0.078 0.000 2.438 292 R HA 0.116 4.456 4.340 0.001 0.000 0.287 292 R C 0.576 176.919 176.300 0.071 0.000 1.077 292 R CA -0.317 55.840 56.100 0.094 0.000 1.034 292 R CB 0.585 30.956 30.300 0.120 0.000 0.993 292 R HN 0.029 nan 8.270 nan 0.000 0.459 293 G N 1.372 110.218 108.800 0.076 0.000 2.484 293 G HA2 0.000 3.960 3.960 0.001 0.000 0.235 293 G HA3 0.000 3.960 3.960 0.001 0.000 0.235 293 G C 0.355 175.288 174.900 0.056 0.000 1.282 293 G CA -0.440 44.699 45.100 0.065 0.000 0.857 293 G HN 0.653 nan 8.290 nan 0.000 0.571 294 S N 1.336 117.059 115.700 0.039 0.000 2.608 294 S HA 0.181 4.651 4.470 0.001 0.000 0.261 294 S C 1.595 176.215 174.600 0.033 0.000 1.314 294 S CA -0.727 57.486 58.200 0.022 0.000 0.992 294 S CB 0.926 64.133 63.200 0.012 0.000 0.935 294 S HN 0.429 nan 8.310 nan 0.000 0.564 295 L N 0.275 121.510 121.223 0.021 0.000 2.131 295 L HA -0.081 4.259 4.340 0.001 0.000 0.210 295 L C 2.517 179.410 176.870 0.038 0.000 1.092 295 L CA 1.375 56.234 54.840 0.031 0.000 0.759 295 L CB -0.691 41.389 42.059 0.035 0.000 0.903 295 L HN 0.657 nan 8.230 nan 0.000 0.435 296 E N -0.024 120.196 120.200 0.034 0.000 2.112 296 E HA -0.159 4.191 4.350 0.001 0.000 0.190 296 E C 2.562 179.189 176.600 0.044 0.000 0.979 296 E CA 1.344 57.768 56.400 0.041 0.000 0.814 296 E CB -0.518 29.203 29.700 0.035 0.000 0.762 296 E HN 0.492 nan 8.360 nan 0.000 0.460 297 Q N 0.960 120.785 119.800 0.043 0.000 2.084 297 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 297 Q C 2.098 178.137 176.000 0.065 0.000 0.978 297 Q CA 1.633 57.466 55.803 0.050 0.000 0.844 297 Q CB -0.870 27.895 28.738 0.045 0.000 0.898 297 Q HN 0.199 nan 8.270 nan 0.000 0.426 298 I N 0.600 121.213 120.570 0.071 0.000 2.208 298 I HA -0.271 3.899 4.170 0.001 0.000 0.245 298 I C 2.544 178.722 176.117 0.102 0.000 1.097 298 I CA 1.619 62.979 61.300 0.100 0.000 1.363 298 I CB -1.241 36.821 38.000 0.102 0.000 1.051 298 I HN 0.453 nan 8.210 nan 0.000 0.413 299 M N -0.058 119.584 119.600 0.070 0.000 2.267 299 M HA -0.228 4.252 4.480 0.001 0.000 0.263 299 M C 1.933 178.271 176.300 0.064 0.000 1.063 299 M CA 1.620 56.956 55.300 0.059 0.000 1.090 299 M CB -0.388 32.239 32.600 0.045 0.000 1.392 299 M HN 0.149 nan 8.290 nan 0.000 0.422 300 K N 0.055 120.495 120.400 0.067 0.000 2.418 300 K HA -0.033 4.287 4.320 0.001 0.000 0.195 300 K C 0.612 177.261 176.600 0.081 0.000 1.035 300 K CA 0.038 56.363 56.287 0.064 0.000 1.003 300 K CB -0.102 32.430 32.500 0.054 0.000 0.793 300 K HN 0.365 nan 8.250 nan 0.000 0.494 301 D N 0.826 121.292 120.400 0.110 0.000 2.390 301 D HA -0.090 4.550 4.640 0.001 0.000 0.236 301 D C 0.761 177.147 176.300 0.143 0.000 1.189 301 D CA 0.346 54.426 54.000 0.135 0.000 0.887 301 D CB 0.972 41.875 40.800 0.172 0.000 1.198 301 D HN -0.036 nan 8.370 nan 0.000 0.444 302 R N 1.689 122.279 120.500 0.149 0.000 2.062 302 R HA -0.112 4.228 4.340 0.001 0.000 0.229 302 R C 2.198 178.591 176.300 0.155 0.000 1.128 302 R CA 1.222 57.398 56.100 0.127 0.000 0.960 302 R CB -0.404 29.964 30.300 0.114 0.000 0.855 302 R HN 0.677 nan 8.270 nan 0.000 0.432 303 W N 0.911 122.233 121.300 0.037 0.000 2.338 303 W HA -0.237 4.423 4.660 0.001 0.000 0.304 303 W C 1.720 178.271 176.519 0.054 0.000 1.212 303 W CA 1.535 58.900 57.345 0.032 0.000 1.264 303 W CB -0.034 29.430 29.460 0.006 0.000 1.142 303 W HN 0.062 nan 8.180 nan 0.000 0.512 304 M N 0.125 119.863 119.600 0.230 0.000 2.202 304 M HA -0.218 4.263 4.480 0.001 0.000 0.262 304 M C 0.967 177.214 176.300 -0.088 0.000 1.063 304 M CA 1.579 56.931 55.300 0.086 0.000 1.097 304 M CB -1.100 31.608 32.600 0.180 0.000 1.382 304 M HN 0.088 nan 8.290 nan 0.000 0.413 305 N N 0.085 118.771 118.700 -0.023 0.000 2.236 305 N HA 0.086 4.826 4.740 0.001 0.000 0.196 305 N C -0.212 175.334 175.510 0.060 0.000 1.114 305 N CA 0.049 53.117 53.050 0.029 0.000 0.859 305 N CB 0.914 39.430 38.487 0.048 0.000 0.982 305 N HN 0.099 nan 8.380 nan 0.000 0.493 306 V N 1.249 121.133 119.914 -0.050 0.000 2.506 306 V HA 0.070 4.190 4.120 0.001 0.000 0.296 306 V C 1.459 177.525 176.094 -0.048 0.000 1.004 306 V CA 1.145 63.397 62.300 -0.080 0.000 1.150 306 V CB -0.083 31.632 31.823 -0.181 0.000 0.911 306 V HN 0.623 nan 8.190 nan 0.000 0.476 307 G N 4.159 112.891 108.800 -0.115 0.000 2.157 307 G HA2 -0.217 3.743 3.960 0.001 0.000 0.239 307 G HA3 -0.217 3.743 3.960 0.001 0.000 0.239 307 G C 0.291 174.859 174.900 -0.553 0.000 0.982 307 G CA 0.198 45.120 45.100 -0.298 0.000 0.650 307 G HN 0.856 nan 8.290 nan 0.000 0.527 308 H N -0.496 118.534 119.070 -0.066 0.000 2.665 308 H HA 0.246 4.802 4.556 0.001 0.000 0.248 308 H C 1.500 176.809 175.328 -0.032 0.000 1.175 308 H CA 0.276 56.295 56.048 -0.048 0.000 0.952 308 H CB 0.601 30.332 29.762 -0.051 0.000 1.883 308 H HN 0.436 nan 8.280 nan 0.000 0.623 309 E N 1.174 121.386 120.200 0.020 0.000 2.219 309 E HA -0.164 4.187 4.350 0.001 0.000 0.198 309 E C 1.622 178.233 176.600 0.018 0.000 0.998 309 E CA 1.284 57.694 56.400 0.018 0.000 0.818 309 E CB 0.297 29.995 29.700 -0.003 0.000 0.741 309 E HN 0.612 nan 8.360 nan 0.000 0.477 310 E N 0.522 120.728 120.200 0.010 0.000 2.024 310 E HA -0.092 4.258 4.350 0.001 0.000 0.190 310 E C 0.412 177.030 176.600 0.031 0.000 0.974 310 E CA 0.777 57.185 56.400 0.013 0.000 0.810 310 E CB -0.028 29.672 29.700 -0.000 0.000 0.775 310 E HN 0.365 nan 8.360 nan 0.000 0.453 311 E N 2.528 122.759 120.200 0.052 0.000 2.222 311 E HA 0.034 4.384 4.350 0.001 0.000 0.312 311 E C -0.554 176.097 176.600 0.085 0.000 1.263 311 E CA -0.060 56.383 56.400 0.073 0.000 1.356 311 E CB -0.306 29.451 29.700 0.096 0.000 1.180 311 E HN 0.127 nan 8.360 nan 0.000 0.494 312 E N 2.730 122.963 120.200 0.055 0.000 2.417 312 E HA -0.007 4.343 4.350 0.001 0.000 0.261 312 E C -0.238 176.377 176.600 0.024 0.000 1.000 312 E CA -0.749 55.678 56.400 0.044 0.000 0.919 312 E CB 0.509 30.231 29.700 0.037 0.000 0.955 312 E HN 0.430 nan 8.360 nan 0.000 0.455 313 L N 5.034 126.256 121.223 -0.002 0.000 2.593 313 L HA 0.009 4.350 4.340 0.001 0.000 0.287 313 L C -0.275 176.611 176.870 0.026 0.000 1.243 313 L CA 1.390 56.226 54.840 -0.007 0.000 0.890 313 L CB 0.159 42.199 42.059 -0.033 0.000 1.134 313 L HN 0.602 nan 8.230 nan 0.000 0.502 314 K N 4.722 125.148 120.400 0.044 0.000 2.546 314 K HA 0.445 4.765 4.320 0.001 0.000 0.264 314 K C -2.683 173.973 176.600 0.093 0.000 0.937 314 K CA -1.772 54.549 56.287 0.057 0.000 0.833 314 K CB 2.061 34.587 32.500 0.042 0.000 1.378 314 K HN 0.272 nan 8.250 nan 0.000 0.432 315 P HA -0.097 nan 4.420 nan 0.000 0.264 315 P C -1.065 176.358 177.300 0.205 0.000 1.179 315 P CA 0.193 63.384 63.100 0.152 0.000 0.763 315 P CB 0.100 31.871 31.700 0.119 0.000 0.806 316 Y N 2.870 123.272 120.300 0.170 0.000 2.359 316 Y HA 0.305 4.855 4.550 0.001 0.000 0.330 316 Y C 0.485 176.496 175.900 0.185 0.000 1.143 316 Y CA 0.230 58.422 58.100 0.154 0.000 1.318 316 Y CB 0.429 39.003 38.460 0.190 0.000 1.234 316 Y HN 0.322 nan 8.280 nan 0.000 0.522 317 T N 3.536 117.809 114.554 -0.468 0.000 2.792 317 T HA 0.380 4.731 4.350 0.001 0.000 0.280 317 T C -0.743 173.532 174.700 -0.708 0.000 0.990 317 T CA -1.025 60.865 62.100 -0.350 0.000 0.960 317 T CB 0.715 69.484 68.868 -0.166 0.000 0.939 317 T HN 0.722 nan 8.240 nan 0.000 0.439 318 E N 4.724 124.726 120.200 -0.331 0.000 2.558 318 E HA 0.127 4.477 4.350 0.001 0.000 0.255 318 E C -1.565 174.932 176.600 -0.171 0.000 0.968 318 E CA -0.979 55.319 56.400 -0.170 0.000 0.939 318 E CB 0.175 29.935 29.700 0.100 0.000 0.921 318 E HN 0.576 nan 8.360 nan 0.000 0.477 319 P HA -0.017 nan 4.420 nan 0.000 0.273 319 P C -0.511 176.740 177.300 -0.081 0.000 1.250 319 P CA -0.165 62.872 63.100 -0.106 0.000 0.793 319 P CB 0.573 32.229 31.700 -0.074 0.000 1.011 320 D N 1.345 121.690 120.400 -0.091 0.000 2.425 320 D HA 0.139 4.780 4.640 0.001 0.000 0.247 320 D C -1.882 174.309 176.300 -0.181 0.000 1.147 320 D CA -0.405 53.522 54.000 -0.121 0.000 0.879 320 D CB -0.152 40.581 40.800 -0.111 0.000 1.179 320 D HN 0.259 nan 8.370 nan 0.000 0.456 321 P HA 0.112 nan 4.420 nan 0.000 0.279 321 P C -0.485 176.492 177.300 -0.537 0.000 1.239 321 P CA -0.399 62.452 63.100 -0.415 0.000 0.789 321 P CB 0.661 31.991 31.700 -0.618 0.000 0.933 322 D N 2.064 122.315 120.400 -0.250 0.000 2.393 322 D HA 0.132 4.772 4.640 0.001 0.000 0.232 322 D C -0.258 176.119 176.300 0.128 0.000 1.192 322 D CA -0.181 53.761 54.000 -0.097 0.000 0.882 322 D CB -0.343 40.479 40.800 0.037 0.000 1.038 322 D HN 0.298 nan 8.370 nan 0.000 0.499 323 F N 1.853 121.817 119.950 0.024 0.000 2.664 323 F HA 0.203 4.730 4.527 0.001 0.000 0.303 323 F C 0.862 176.628 175.800 -0.057 0.000 1.092 323 F CA -0.428 57.485 58.000 -0.145 0.000 1.305 323 F CB 0.366 39.240 39.000 -0.209 0.000 1.054 323 F HN 0.174 nan 8.300 nan 0.000 0.565 324 N N -0.022 118.822 118.700 0.240 0.000 2.416 324 N HA -0.008 4.732 4.740 0.001 0.000 0.267 324 N C -0.821 174.807 175.510 0.196 0.000 1.294 324 N CA -0.204 52.955 53.050 0.182 0.000 0.891 324 N CB 0.207 38.756 38.487 0.104 0.000 1.238 324 N HN -0.037 nan 8.380 nan 0.000 0.508 325 D N 0.620 121.200 120.400 0.299 0.000 2.358 325 D HA -0.035 4.605 4.640 0.001 0.000 0.258 325 D C 1.451 177.832 176.300 0.136 0.000 1.223 325 D CA 0.270 54.366 54.000 0.161 0.000 0.886 325 D CB 1.053 41.904 40.800 0.086 0.000 1.120 325 D HN 0.211 nan 8.370 nan 0.000 0.482 326 T N 2.620 117.225 114.554 0.085 0.000 2.867 326 T HA -0.150 4.200 4.350 0.001 0.000 0.268 326 T C 1.607 176.339 174.700 0.053 0.000 1.057 326 T CA 1.326 63.468 62.100 0.072 0.000 1.136 326 T CB -0.060 68.838 68.868 0.050 0.000 0.874 326 T HN 0.373 nan 8.240 nan 0.000 0.466 327 K N 0.164 120.581 120.400 0.028 0.000 2.002 327 K HA 0.015 4.335 4.320 0.001 0.000 0.209 327 K C 2.840 179.441 176.600 0.001 0.000 1.048 327 K CA 1.425 57.717 56.287 0.007 0.000 0.930 327 K CB -0.127 32.365 32.500 -0.012 0.000 0.714 327 K HN 0.294 nan 8.250 nan 0.000 0.438 328 R N 0.352 120.833 120.500 -0.031 0.000 2.092 328 R HA -0.045 4.295 4.340 0.001 0.000 0.231 328 R C 2.311 178.649 176.300 0.063 0.000 1.119 328 R CA 1.171 57.231 56.100 -0.067 0.000 0.970 328 R CB -0.272 29.823 30.300 -0.342 0.000 0.864 328 R HN 0.160 nan 8.270 nan 0.000 0.440 329 I N 0.997 121.649 120.570 0.138 0.000 2.142 329 I HA -0.289 3.881 4.170 0.001 0.000 0.240 329 I C 1.638 177.821 176.117 0.110 0.000 1.078 329 I CA 1.376 62.772 61.300 0.160 0.000 1.343 329 I CB -0.268 37.824 38.000 0.153 0.000 1.046 329 I HN 0.075 nan 8.210 nan 0.000 0.405 330 D N 0.792 121.238 120.400 0.077 0.000 2.158 330 D HA -0.196 4.444 4.640 0.001 0.000 0.197 330 D C 2.206 178.541 176.300 0.060 0.000 0.995 330 D CA 1.477 55.512 54.000 0.058 0.000 0.846 330 D CB -0.255 40.568 40.800 0.039 0.000 0.941 330 D HN 0.370 nan 8.370 nan 0.000 0.456 331 I N -0.015 120.591 120.570 0.060 0.000 2.315 331 I HA -0.218 3.952 4.170 0.001 0.000 0.248 331 I C 2.396 178.576 176.117 0.105 0.000 1.117 331 I CA 0.783 62.119 61.300 0.060 0.000 1.404 331 I CB -0.103 37.921 38.000 0.041 0.000 1.071 331 I HN -0.036 nan 8.210 nan 0.000 0.419 332 M N -0.534 119.163 119.600 0.161 0.000 2.288 332 M HA -0.116 4.365 4.480 0.001 0.000 0.266 332 M C 2.267 178.724 176.300 0.261 0.000 1.072 332 M CA 1.103 56.593 55.300 0.316 0.000 1.132 332 M CB -0.058 32.744 32.600 0.335 0.000 1.386 332 M HN 0.065 nan 8.290 nan 0.000 0.432 333 V N -0.025 119.984 119.914 0.158 0.000 2.307 333 V HA -0.227 3.893 4.120 0.001 0.000 0.245 333 V C 2.233 178.358 176.094 0.052 0.000 1.045 333 V CA 2.222 64.585 62.300 0.105 0.000 1.024 333 V CB -1.042 30.827 31.823 0.076 0.000 0.651 333 V HN 0.472 nan 8.190 nan 0.000 0.449 334 T N 0.451 115.030 114.554 0.042 0.000 2.822 334 T HA -0.228 4.123 4.350 0.001 0.000 0.270 334 T C 1.690 176.376 174.700 -0.025 0.000 1.064 334 T CA 1.775 63.879 62.100 0.007 0.000 1.131 334 T CB -0.339 68.534 68.868 0.009 0.000 0.858 334 T HN 0.418 nan 8.240 nan 0.000 0.483 335 M N 0.048 119.633 119.600 -0.024 0.000 2.492 335 M HA 0.234 4.715 4.480 0.001 0.000 0.262 335 M C 2.054 178.192 176.300 -0.270 0.000 1.090 335 M CA 1.023 56.248 55.300 -0.124 0.000 1.110 335 M CB 0.176 32.722 32.600 -0.090 0.000 1.407 335 M HN 0.477 nan 8.290 nan 0.000 0.470 336 G N 0.024 108.694 108.800 -0.216 0.000 2.260 336 G HA2 -0.147 3.813 3.960 0.001 0.000 0.179 336 G HA3 -0.147 3.813 3.960 0.001 0.000 0.179 336 G C -0.042 174.721 174.900 -0.227 0.000 1.002 336 G CA -0.781 44.161 45.100 -0.264 0.000 0.677 336 G HN 0.339 nan 8.290 nan 0.000 0.486 337 F N 1.749 121.699 119.950 0.000 0.000 2.371 337 F HA 0.665 5.192 4.527 0.001 0.000 0.329 337 F C 0.969 176.770 175.800 0.001 0.000 1.107 337 F CA -0.164 57.837 58.000 0.002 0.000 1.137 337 F CB 1.439 40.446 39.000 0.011 0.000 1.214 337 F HN 0.232 nan 8.300 nan 0.000 0.536 338 A N 2.708 125.661 122.820 0.221 0.000 2.306 338 A HA 0.403 4.723 4.320 0.001 0.000 0.314 338 A C 1.077 178.712 177.584 0.085 0.000 1.164 338 A CA -0.732 51.373 52.037 0.114 0.000 0.822 338 A CB 0.752 19.797 19.000 0.075 0.000 1.130 338 A HN 0.958 nan 8.150 nan 0.000 0.496 339 R N 0.896 121.431 120.500 0.058 0.000 2.119 339 R HA -0.180 4.161 4.340 0.001 0.000 0.246 339 R C 0.675 176.974 176.300 -0.002 0.000 1.146 339 R CA 1.950 58.068 56.100 0.029 0.000 0.962 339 R CB -0.261 30.055 30.300 0.027 0.000 0.863 339 R HN 0.774 nan 8.270 nan 0.000 0.442 340 D N 0.477 120.878 120.400 0.002 0.000 2.104 340 D HA -0.183 4.457 4.640 0.001 0.000 0.194 340 D C 1.779 178.058 176.300 -0.035 0.000 0.994 340 D CA 1.123 55.114 54.000 -0.015 0.000 0.830 340 D CB -0.257 40.541 40.800 -0.004 0.000 0.959 340 D HN 0.331 nan 8.370 nan 0.000 0.452 341 E N 0.005 120.196 120.200 -0.014 0.000 2.097 341 E HA -0.186 4.165 4.350 0.001 0.000 0.196 341 E C 2.237 178.770 176.600 -0.110 0.000 1.000 341 E CA 0.805 57.187 56.400 -0.030 0.000 0.804 341 E CB -0.119 29.607 29.700 0.044 0.000 0.740 341 E HN 0.261 nan 8.360 nan 0.000 0.454 342 I N 1.203 121.702 120.570 -0.117 0.000 2.202 342 I HA -0.267 3.903 4.170 0.001 0.000 0.242 342 I C 2.595 178.544 176.117 -0.280 0.000 1.091 342 I CA 0.995 62.166 61.300 -0.215 0.000 1.368 342 I CB -0.368 37.540 38.000 -0.153 0.000 1.058 342 I HN 0.219 nan 8.210 nan 0.000 0.410 343 N N 0.559 119.138 118.700 -0.202 0.000 2.188 343 N HA -0.189 4.551 4.740 0.001 0.000 0.184 343 N C 1.310 176.674 175.510 -0.242 0.000 1.018 343 N CA 1.411 54.329 53.050 -0.219 0.000 0.858 343 N CB 0.057 38.480 38.487 -0.106 0.000 0.989 343 N HN 0.269 nan 8.380 nan 0.000 0.426 344 D N 0.765 121.058 120.400 -0.177 0.000 2.117 344 D HA -0.045 4.596 4.640 0.001 0.000 0.198 344 D C 1.883 178.056 176.300 -0.210 0.000 0.982 344 D CA 0.922 54.831 54.000 -0.152 0.000 0.828 344 D CB -0.472 40.271 40.800 -0.095 0.000 0.967 344 D HN 0.310 nan 8.370 nan 0.000 0.464 345 A N 0.675 123.351 122.820 -0.240 0.000 1.908 345 A HA -0.146 4.175 4.320 0.001 0.000 0.218 345 A C 2.359 179.712 177.584 -0.384 0.000 1.181 345 A CA 1.048 52.928 52.037 -0.261 0.000 0.627 345 A CB -0.749 18.093 19.000 -0.264 0.000 0.818 345 A HN 0.197 nan 8.150 nan 0.000 0.445 346 L N -0.147 120.730 121.223 -0.576 0.000 2.023 346 L HA -0.107 4.233 4.340 0.001 0.000 0.205 346 L C 2.666 178.964 176.870 -0.954 0.000 1.073 346 L CA 1.551 55.774 54.840 -1.028 0.000 0.745 346 L CB -0.559 40.541 42.059 -1.597 0.000 0.900 346 L HN 0.660 nan 8.230 nan 0.000 0.435 347 I N -2.338 117.871 120.570 -0.602 0.000 2.493 347 I HA -0.188 3.982 4.170 0.001 0.000 0.254 347 I C 1.296 177.352 176.117 -0.101 0.000 1.160 347 I CA 1.638 62.825 61.300 -0.188 0.000 1.445 347 I CB -0.439 37.547 38.000 -0.024 0.000 1.086 347 I HN 0.329 nan 8.210 nan 0.000 0.433 348 N N 1.711 120.325 118.700 -0.144 0.000 2.268 348 N HA 0.015 4.755 4.740 0.001 0.000 0.204 348 N C -0.296 175.173 175.510 -0.069 0.000 1.124 348 N CA 0.025 53.030 53.050 -0.075 0.000 0.838 348 N CB 0.165 38.610 38.487 -0.070 0.000 0.994 348 N HN 0.401 nan 8.380 nan 0.000 0.489 349 Q N 0.563 120.285 119.800 -0.130 0.000 2.402 349 Q HA -0.211 4.129 4.340 0.001 0.000 0.356 349 Q C 0.415 176.361 176.000 -0.089 0.000 1.344 349 Q CA 0.695 56.405 55.803 -0.156 0.000 1.062 349 Q CB -1.166 27.556 28.738 -0.025 0.000 1.268 349 Q HN 0.498 nan 8.270 nan 0.000 0.383 350 K N -0.646 119.685 120.400 -0.115 0.000 2.439 350 K HA -0.087 4.233 4.320 0.001 0.000 0.197 350 K C 0.039 176.700 176.600 0.102 0.000 1.041 350 K CA 0.349 56.635 56.287 -0.002 0.000 0.970 350 K CB -0.015 32.467 32.500 -0.030 0.000 0.773 350 K HN 0.370 nan 8.250 nan 0.000 0.479 351 Y N 1.709 122.010 120.300 0.002 0.000 3.396 351 Y HA -0.288 4.262 4.550 0.001 0.000 0.214 351 Y C 0.205 176.136 175.900 0.051 0.000 1.203 351 Y CA 0.476 58.600 58.100 0.040 0.000 1.401 351 Y CB -2.322 36.170 38.460 0.053 0.000 1.409 351 Y HN 0.408 nan 8.280 nan 0.000 0.594 352 D N -0.697 119.758 120.400 0.091 0.000 2.549 352 D HA 0.185 4.825 4.640 0.001 0.000 0.270 352 D C 1.378 177.733 176.300 0.092 0.000 1.181 352 D CA -0.100 53.959 54.000 0.098 0.000 1.070 352 D CB 0.150 40.980 40.800 0.050 0.000 1.154 352 D HN 0.439 nan 8.370 nan 0.000 0.602 353 E N -0.584 119.687 120.200 0.118 0.000 2.187 353 E HA -0.237 4.113 4.350 0.001 0.000 0.199 353 E C 1.451 178.063 176.600 0.021 0.000 1.004 353 E CA 1.590 58.077 56.400 0.145 0.000 0.813 353 E CB -0.278 29.542 29.700 0.200 0.000 0.736 353 E HN 0.243 nan 8.360 nan 0.000 0.468 354 V N 1.421 121.249 119.914 -0.144 0.000 2.273 354 V HA -0.220 3.900 4.120 0.001 0.000 0.242 354 V C 2.624 178.515 176.094 -0.338 0.000 1.035 354 V CA 1.888 63.885 62.300 -0.504 0.000 1.013 354 V CB -0.551 30.983 31.823 -0.481 0.000 0.652 354 V HN 0.390 nan 8.190 nan 0.000 0.452 355 M N 0.684 120.146 119.600 -0.230 0.000 2.149 355 M HA -0.165 4.316 4.480 0.001 0.000 0.261 355 M C 2.038 178.287 176.300 -0.085 0.000 1.064 355 M CA 2.317 57.496 55.300 -0.201 0.000 1.102 355 M CB -0.303 32.136 32.600 -0.269 0.000 1.369 355 M HN 0.306 nan 8.290 nan 0.000 0.408 356 A N -0.145 122.654 122.820 -0.035 0.000 1.930 356 A HA -0.116 4.204 4.320 0.001 0.000 0.217 356 A C 2.078 179.607 177.584 -0.091 0.000 1.175 356 A CA 2.140 54.182 52.037 0.009 0.000 0.627 356 A CB -1.261 17.801 19.000 0.103 0.000 0.815 356 A HN 0.600 nan 8.150 nan 0.000 0.443 357 T N -1.453 113.076 114.554 -0.042 0.000 2.652 357 T HA -0.220 4.130 4.350 0.001 0.000 0.267 357 T C 1.791 176.496 174.700 0.009 0.000 1.039 357 T CA 1.804 63.922 62.100 0.031 0.000 1.153 357 T CB -0.517 68.418 68.868 0.110 0.000 0.863 357 T HN 0.569 nan 8.240 nan 0.000 0.428 358 Y N 1.347 121.568 120.300 -0.131 0.000 2.207 358 Y HA -0.139 4.412 4.550 0.001 0.000 0.287 358 Y C 2.029 177.893 175.900 -0.061 0.000 1.156 358 Y CA 1.087 59.135 58.100 -0.088 0.000 1.182 358 Y CB -0.386 38.006 38.460 -0.113 0.000 0.979 358 Y HN 0.211 nan 8.280 nan 0.000 0.521 359 I N -0.644 119.972 120.570 0.077 0.000 2.233 359 I HA -0.306 3.864 4.170 0.001 0.000 0.243 359 I C 2.167 178.185 176.117 -0.165 0.000 1.093 359 I CA 1.162 62.473 61.300 0.018 0.000 1.380 359 I CB -0.427 37.632 38.000 0.098 0.000 1.067 359 I HN 0.212 nan 8.210 nan 0.000 0.413 360 L N 0.315 121.366 121.223 -0.285 0.000 2.131 360 L HA -0.193 4.147 4.340 0.001 0.000 0.210 360 L C 2.403 179.168 176.870 -0.176 0.000 1.092 360 L CA 1.113 55.743 54.840 -0.350 0.000 0.759 360 L CB -0.423 41.385 42.059 -0.418 0.000 0.903 360 L HN 0.273 nan 8.230 nan 0.000 0.435 361 L N -0.463 120.677 121.223 -0.139 0.000 2.456 361 L HA -0.091 4.250 4.340 0.001 0.000 0.224 361 L C 2.179 178.964 176.870 -0.141 0.000 1.148 361 L CA 0.822 55.592 54.840 -0.117 0.000 0.825 361 L CB -0.628 41.355 42.059 -0.127 0.000 0.937 361 L HN 0.292 nan 8.230 nan 0.000 0.450 362 G N -0.404 108.300 108.800 -0.161 0.000 3.088 362 G HA2 0.119 4.079 3.960 0.001 0.000 0.217 362 G HA3 0.119 4.079 3.960 0.001 0.000 0.217 362 G C 0.572 175.435 174.900 -0.063 0.000 1.159 362 G CA -0.322 44.702 45.100 -0.127 0.000 0.760 362 G HN 0.233 nan 8.290 nan 0.000 0.550 363 R N 0.143 120.608 120.500 -0.059 0.000 2.803 363 R HA 0.542 4.883 4.340 0.001 0.000 0.276 363 R C -0.049 176.243 176.300 -0.013 0.000 0.978 363 R CA -0.811 55.277 56.100 -0.019 0.000 0.939 363 R CB 1.825 32.124 30.300 -0.002 0.000 1.179 363 R HN 0.228 nan 8.270 nan 0.000 0.472 364 K N 0.000 120.403 120.400 0.004 0.000 2.780 364 K HA 0.000 4.320 4.320 0.001 0.000 0.191 364 K CA 0.000 56.297 56.287 0.016 0.000 0.838 364 K CB 0.000 32.524 32.500 0.040 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543