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 3edr_1_A DATA FIRST_RESID 58 DATA SEQUENCE YQYNMNFEKL GKCIIINNKN FDKVTGMGVR NGTDKDAEAL FKCFRSLGFD DATA SEQUENCE VIVYNDCSCA KMQDLLKKAS EEDHTNAACF ACILLSHGEE NVIYGKDGVT DATA SEQUENCE PIKDLTAHFR GDRCKTLLEK PKLFFIQACR GTELDDGIQ 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 58 Y HA 0.000 nan 4.550 nan 0.000 0.201 58 Y C 0.000 175.841 175.900 -0.099 0.000 1.272 58 Y CA 0.000 58.056 58.100 -0.074 0.000 1.940 58 Y CB 0.000 38.433 38.460 -0.044 0.000 1.050 59 Q N -0.115 119.700 119.800 0.025 0.000 2.375 59 Q HA 0.457 4.798 4.340 0.001 0.000 0.271 59 Q C -1.351 174.648 176.000 -0.002 0.000 1.074 59 Q CA -1.141 54.670 55.803 0.014 0.000 0.808 59 Q CB 2.390 31.172 28.738 0.073 0.000 1.327 59 Q HN 0.071 nan 8.270 nan 0.000 0.441 60 Y N 1.363 121.706 120.300 0.071 0.000 2.597 60 Y HA -0.050 4.500 4.550 0.001 0.000 0.336 60 Y C 0.732 176.690 175.900 0.097 0.000 1.216 60 Y CA 0.285 58.431 58.100 0.077 0.000 1.463 60 Y CB 0.298 38.797 38.460 0.064 0.000 1.303 60 Y HN 0.564 nan 8.280 nan 0.000 0.576 61 N N 3.032 121.925 118.700 0.322 0.000 2.442 61 N HA 0.049 4.790 4.740 0.001 0.000 0.265 61 N C -0.004 175.745 175.510 0.397 0.000 1.138 61 N CA 0.043 53.266 53.050 0.287 0.000 0.956 61 N CB 0.423 39.067 38.487 0.262 0.000 1.067 61 N HN 0.495 nan 8.380 nan 0.000 0.474 62 M N 1.603 121.369 119.600 0.277 0.000 2.383 62 M HA 0.114 4.594 4.480 0.001 0.000 0.247 62 M C 0.385 176.872 176.300 0.312 0.000 1.117 62 M CA 0.054 55.516 55.300 0.271 0.000 0.995 62 M CB -0.976 31.696 32.600 0.119 0.000 1.480 62 M HN 0.568 nan 8.290 nan 0.000 0.485 63 N N 1.224 120.049 118.700 0.209 0.000 2.895 63 N HA 0.145 4.886 4.740 0.001 0.000 0.277 63 N C -1.572 173.817 175.510 -0.201 0.000 1.185 63 N CA 0.303 53.356 53.050 0.004 0.000 1.106 63 N CB 0.013 38.444 38.487 -0.094 0.000 1.422 63 N HN 0.031 nan 8.380 nan 0.000 0.521 64 F N -0.434 119.515 119.950 -0.003 0.000 2.650 64 F HA 0.295 4.822 4.527 0.001 0.000 0.320 64 F C 1.554 177.349 175.800 -0.008 0.000 1.091 64 F CA -0.853 57.149 58.000 0.002 0.000 0.962 64 F CB 1.275 40.281 39.000 0.010 0.000 1.363 64 F HN 0.122 nan 8.300 nan 0.000 0.482 65 E N 0.363 120.682 120.200 0.199 0.000 2.047 65 E HA -0.071 4.280 4.350 0.001 0.000 0.191 65 E C -0.218 176.432 176.600 0.083 0.000 0.987 65 E CA 1.066 57.528 56.400 0.103 0.000 0.799 65 E CB 0.092 29.842 29.700 0.083 0.000 0.752 65 E HN 0.352 nan 8.360 nan 0.000 0.449 66 K N 0.656 121.116 120.400 0.099 0.000 2.164 66 K HA 0.168 4.489 4.320 0.001 0.000 0.258 66 K C 0.420 177.003 176.600 -0.028 0.000 0.951 66 K CA -0.450 55.857 56.287 0.033 0.000 0.844 66 K CB 2.208 34.738 32.500 0.050 0.000 1.099 66 K HN -0.091 nan 8.250 nan 0.000 0.435 67 L N 1.405 122.545 121.223 -0.140 0.000 2.027 67 L HA 0.105 4.446 4.340 0.001 0.000 0.206 67 L C 0.590 177.287 176.870 -0.289 0.000 1.074 67 L CA 2.037 56.687 54.840 -0.317 0.000 0.745 67 L CB -0.204 41.493 42.059 -0.604 0.000 0.898 67 L HN 0.922 nan 8.230 nan 0.000 0.433 68 G N -1.249 107.466 108.800 -0.142 0.000 2.352 68 G HA2 0.091 4.052 3.960 0.001 0.000 0.302 68 G HA3 0.091 4.052 3.960 0.001 0.000 0.302 68 G C -1.581 173.525 174.900 0.343 0.000 1.370 68 G CA -0.462 44.723 45.100 0.140 0.000 0.918 68 G HN 0.195 nan 8.290 nan 0.000 0.610 69 K N -1.095 119.551 120.400 0.410 0.000 2.143 69 K HA 0.599 4.920 4.320 0.001 0.000 0.272 69 K C -0.769 175.912 176.600 0.135 0.000 1.001 69 K CA -0.554 55.941 56.287 0.348 0.000 0.915 69 K CB 1.366 34.139 32.500 0.454 0.000 1.047 69 K HN 0.781 nan 8.250 nan 0.000 0.458 70 C N 6.982 126.291 119.300 0.015 0.000 2.344 70 C HA 0.515 4.976 4.460 0.001 0.000 0.326 70 C C -0.548 174.329 174.990 -0.189 0.000 1.201 70 C CA -0.810 58.017 59.018 -0.319 0.000 1.410 70 C CB -0.740 26.768 27.740 -0.387 0.000 2.070 70 C HN 0.796 nan 8.230 nan 0.000 0.445 71 I N 7.036 127.473 120.570 -0.222 0.000 2.315 71 I HA 0.400 4.571 4.170 0.001 0.000 0.291 71 I C -0.147 175.932 176.117 -0.064 0.000 1.006 71 I CA -0.091 61.224 61.300 0.025 0.000 1.265 71 I CB 1.102 39.222 38.000 0.199 0.000 1.387 71 I HN 0.536 nan 8.210 nan 0.000 0.475 72 I N 7.651 128.220 120.570 -0.002 0.000 2.382 72 I HA 0.381 4.552 4.170 0.001 0.000 0.286 72 I C -0.279 175.881 176.117 0.071 0.000 1.002 72 I CA -0.441 60.827 61.300 -0.053 0.000 1.135 72 I CB 1.589 39.523 38.000 -0.110 0.000 1.288 72 I HN 0.394 nan 8.210 nan 0.000 0.448 73 I N 5.873 126.488 120.570 0.075 0.000 2.307 73 I HA 0.189 4.360 4.170 0.001 0.000 0.289 73 I C -0.141 176.007 176.117 0.052 0.000 1.021 73 I CA -0.304 61.064 61.300 0.113 0.000 1.224 73 I CB 1.015 39.086 38.000 0.118 0.000 1.376 73 I HN 0.508 nan 8.210 nan 0.000 0.470 74 N N 6.187 124.907 118.700 0.032 0.000 2.699 74 N HA 0.208 4.949 4.740 0.001 0.000 0.232 74 N C -0.963 174.534 175.510 -0.021 0.000 1.027 74 N CA -0.462 52.587 53.050 -0.001 0.000 0.920 74 N CB 0.365 38.837 38.487 -0.025 0.000 1.148 74 N HN 0.343 nan 8.380 nan 0.000 0.509 75 N N 2.292 120.982 118.700 -0.017 0.000 2.414 75 N HA 0.122 4.863 4.740 0.001 0.000 0.256 75 N C 0.560 176.015 175.510 -0.093 0.000 1.029 75 N CA -0.075 52.901 53.050 -0.123 0.000 0.948 75 N CB 1.905 40.330 38.487 -0.104 0.000 1.102 75 N HN 0.599 nan 8.380 nan 0.000 0.496 76 K N 1.820 122.120 120.400 -0.167 0.000 2.362 76 K HA 0.199 4.519 4.320 0.001 0.000 0.203 76 K C -0.417 176.215 176.600 0.052 0.000 1.198 76 K CA 0.193 56.477 56.287 -0.005 0.000 0.908 76 K CB 0.457 32.947 32.500 -0.016 0.000 1.236 76 K HN 0.367 nan 8.250 nan 0.000 0.487 77 N N 0.818 119.433 118.700 -0.142 0.000 2.421 77 N HA 0.246 4.987 4.740 0.001 0.000 0.285 77 N C -1.223 174.151 175.510 -0.226 0.000 1.027 77 N CA -0.136 52.900 53.050 -0.025 0.000 0.918 77 N CB 1.134 39.605 38.487 -0.027 0.000 1.152 77 N HN -0.057 nan 8.380 nan 0.000 0.485 78 F N -0.192 119.792 119.950 0.056 0.000 2.561 78 F HA 0.269 4.797 4.527 0.001 0.000 0.321 78 F C 0.642 176.470 175.800 0.047 0.000 1.065 78 F CA -1.040 56.999 58.000 0.065 0.000 0.934 78 F CB 0.926 39.972 39.000 0.077 0.000 1.215 78 F HN 0.175 nan 8.300 nan 0.000 0.471 79 D N 2.536 123.067 120.400 0.219 0.000 2.458 79 D HA 0.026 4.667 4.640 0.001 0.000 0.243 79 D C 1.161 177.542 176.300 0.134 0.000 1.146 79 D CA 0.062 54.144 54.000 0.137 0.000 0.877 79 D CB 0.933 41.801 40.800 0.113 0.000 1.176 79 D HN 0.405 nan 8.370 nan 0.000 0.461 80 K N 2.007 122.460 120.400 0.089 0.000 2.107 80 K HA -0.200 4.121 4.320 0.001 0.000 0.211 80 K C 1.900 178.533 176.600 0.056 0.000 1.049 80 K CA 1.513 57.838 56.287 0.063 0.000 0.927 80 K CB -1.541 30.985 32.500 0.044 0.000 0.714 80 K HN 0.452 nan 8.250 nan 0.000 0.452 81 V N 1.088 121.040 119.914 0.063 0.000 2.392 81 V HA -0.256 3.865 4.120 0.001 0.000 0.249 81 V C 2.638 178.773 176.094 0.069 0.000 1.059 81 V CA 2.829 65.163 62.300 0.056 0.000 1.051 81 V CB -1.905 29.951 31.823 0.056 0.000 0.658 81 V HN 0.537 nan 8.190 nan 0.000 0.455 82 T N -1.879 112.740 114.554 0.108 0.000 2.881 82 T HA 0.102 4.452 4.350 0.001 0.000 0.270 82 T C 1.915 176.642 174.700 0.044 0.000 1.068 82 T CA 1.625 63.812 62.100 0.145 0.000 1.131 82 T CB -0.807 68.217 68.868 0.260 0.000 0.871 82 T HN 1.921 nan 8.240 nan 0.000 0.479 83 G N 1.228 110.026 108.800 -0.002 0.000 2.148 83 G HA2 -0.206 3.755 3.960 0.001 0.000 0.254 83 G HA3 -0.206 3.755 3.960 0.001 0.000 0.254 83 G C 0.014 174.802 174.900 -0.186 0.000 0.981 83 G CA 0.327 45.388 45.100 -0.066 0.000 0.670 83 G HN 0.521 nan 8.290 nan 0.000 0.528 84 M N 0.809 120.240 119.600 -0.282 0.000 2.318 84 M HA 0.580 5.060 4.480 0.001 0.000 0.347 84 M C 1.086 177.211 176.300 -0.292 0.000 1.175 84 M CA -0.728 54.221 55.300 -0.586 0.000 1.075 84 M CB 0.822 32.690 32.600 -1.220 0.000 1.614 84 M HN 0.252 nan 8.290 nan 0.000 0.456 85 G N 1.429 110.092 108.800 -0.229 0.000 2.580 85 G HA2 0.473 4.434 3.960 0.001 0.000 0.278 85 G HA3 0.473 4.434 3.960 0.001 0.000 0.278 85 G C -0.564 174.446 174.900 0.183 0.000 1.212 85 G CA -0.613 44.491 45.100 0.007 0.000 0.939 85 G HN 0.523 nan 8.290 nan 0.000 0.513 86 V N 0.837 120.847 119.914 0.160 0.000 2.529 86 V HA 0.073 4.194 4.120 0.001 0.000 0.292 86 V C 0.939 177.113 176.094 0.133 0.000 1.028 86 V CA 0.193 62.602 62.300 0.182 0.000 1.074 86 V CB 0.728 32.615 31.823 0.107 0.000 0.958 86 V HN 0.602 nan 8.190 nan 0.000 0.481 87 R N 4.462 125.041 120.500 0.131 0.000 3.710 87 R HA 0.161 4.502 4.340 0.001 0.000 0.201 87 R C 0.040 176.346 176.300 0.010 0.000 1.641 87 R CA -0.316 55.788 56.100 0.007 0.000 1.390 87 R CB -0.401 29.860 30.300 -0.066 0.000 1.341 87 R HN 0.654 nan 8.270 nan 0.000 0.728 88 N N 0.598 119.306 118.700 0.015 0.000 2.454 88 N HA -0.024 4.717 4.740 0.001 0.000 0.254 88 N C 1.333 176.841 175.510 -0.004 0.000 1.228 88 N CA 1.317 54.372 53.050 0.008 0.000 0.900 88 N CB 1.223 39.717 38.487 0.010 0.000 1.089 88 N HN 0.713 nan 8.380 nan 0.000 0.449 89 G N 0.617 109.414 108.800 -0.005 0.000 2.225 89 G HA2 -0.336 3.625 3.960 0.001 0.000 0.254 89 G HA3 -0.336 3.625 3.960 0.001 0.000 0.254 89 G C 1.027 175.919 174.900 -0.014 0.000 0.988 89 G CA 0.759 45.854 45.100 -0.009 0.000 0.625 89 G HN 0.600 nan 8.290 nan 0.000 0.527 90 T N -0.048 114.497 114.554 -0.016 0.000 2.962 90 T HA 0.017 4.368 4.350 0.001 0.000 0.270 90 T C 1.885 176.571 174.700 -0.023 0.000 1.088 90 T CA 1.909 63.997 62.100 -0.020 0.000 1.127 90 T CB -0.295 68.562 68.868 -0.018 0.000 0.883 90 T HN 0.435 nan 8.240 nan 0.000 0.493 91 D N 0.538 120.924 120.400 -0.023 0.000 2.183 91 D HA -0.032 4.609 4.640 0.001 0.000 0.203 91 D C 2.088 178.372 176.300 -0.027 0.000 0.969 91 D CA 0.860 54.841 54.000 -0.031 0.000 0.842 91 D CB -0.054 40.727 40.800 -0.032 0.000 0.957 91 D HN 0.429 nan 8.370 nan 0.000 0.484 92 K N 0.771 121.160 120.400 -0.019 0.000 2.097 92 K HA -0.132 4.189 4.320 0.001 0.000 0.205 92 K C 1.455 178.048 176.600 -0.011 0.000 1.050 92 K CA 1.176 57.455 56.287 -0.013 0.000 0.938 92 K CB 0.264 32.759 32.500 -0.009 0.000 0.718 92 K HN -0.107 nan 8.250 nan 0.000 0.442 93 D N 0.484 120.874 120.400 -0.016 0.000 2.084 93 D HA -0.145 4.496 4.640 0.001 0.000 0.194 93 D C 1.847 178.131 176.300 -0.027 0.000 0.990 93 D CA 1.493 55.480 54.000 -0.021 0.000 0.826 93 D CB -0.414 40.371 40.800 -0.026 0.000 0.971 93 D HN 0.328 nan 8.370 nan 0.000 0.453 94 A N 1.021 123.822 122.820 -0.032 0.000 1.892 94 A HA -0.271 4.050 4.320 0.001 0.000 0.218 94 A C 2.135 179.724 177.584 0.008 0.000 1.188 94 A CA 2.093 54.111 52.037 -0.033 0.000 0.631 94 A CB -0.760 18.213 19.000 -0.045 0.000 0.822 94 A HN 0.294 nan 8.150 nan 0.000 0.447 95 E N -0.508 119.693 120.200 0.002 0.000 2.110 95 E HA -0.108 4.243 4.350 0.001 0.000 0.193 95 E C 2.185 178.839 176.600 0.089 0.000 0.988 95 E CA 0.908 57.329 56.400 0.036 0.000 0.804 95 E CB -0.230 29.467 29.700 -0.005 0.000 0.745 95 E HN 0.572 nan 8.360 nan 0.000 0.458 96 A N 1.021 123.867 122.820 0.044 0.000 1.877 96 A HA -0.153 4.168 4.320 0.001 0.000 0.216 96 A C 2.180 179.793 177.584 0.049 0.000 1.186 96 A CA 1.054 53.116 52.037 0.042 0.000 0.620 96 A CB -0.669 18.341 19.000 0.017 0.000 0.822 96 A HN 0.281 nan 8.150 nan 0.000 0.443 97 L N -2.108 119.121 121.223 0.010 0.000 2.083 97 L HA -0.163 4.178 4.340 0.001 0.000 0.209 97 L C 2.480 179.342 176.870 -0.014 0.000 1.083 97 L CA 1.467 56.275 54.840 -0.054 0.000 0.752 97 L CB -0.526 41.400 42.059 -0.221 0.000 0.899 97 L HN 0.504 nan 8.230 nan 0.000 0.433 98 F N 1.077 120.977 119.950 -0.084 0.000 2.102 98 F HA -0.239 4.289 4.527 0.001 0.000 0.298 98 F C 2.524 178.334 175.800 0.015 0.000 1.105 98 F CA 1.689 59.657 58.000 -0.054 0.000 1.239 98 F CB -0.092 38.870 39.000 -0.064 0.000 0.991 98 F HN -0.133 nan 8.300 nan 0.000 0.474 99 K N -0.633 119.834 120.400 0.111 0.000 2.057 99 K HA -0.182 4.139 4.320 0.001 0.000 0.207 99 K C 2.244 178.832 176.600 -0.019 0.000 1.049 99 K CA 1.501 57.811 56.287 0.038 0.000 0.931 99 K CB -0.769 31.787 32.500 0.092 0.000 0.714 99 K HN 0.338 nan 8.250 nan 0.000 0.440 100 C N 0.307 119.627 119.300 0.034 0.000 2.442 100 C HA -0.110 4.350 4.460 0.001 0.000 0.279 100 C C 2.424 177.420 174.990 0.010 0.000 1.237 100 C CA 0.614 59.652 59.018 0.034 0.000 1.722 100 C CB -0.923 26.872 27.740 0.093 0.000 2.056 100 C HN 0.360 nan 8.230 nan 0.000 0.469 101 F N 1.041 120.882 119.950 -0.182 0.000 2.269 101 F HA -0.069 4.459 4.527 0.001 0.000 0.301 101 F C 2.432 178.189 175.800 -0.072 0.000 1.082 101 F CA 1.381 59.308 58.000 -0.122 0.000 1.360 101 F CB -0.666 38.151 39.000 -0.305 0.000 1.041 101 F HN 0.121 nan 8.300 nan 0.000 0.512 102 R N 0.435 120.879 120.500 -0.093 0.000 2.062 102 R HA -0.107 4.234 4.340 0.001 0.000 0.231 102 R C 2.313 178.563 176.300 -0.083 0.000 1.136 102 R CA 1.945 57.941 56.100 -0.175 0.000 0.948 102 R CB -0.902 29.194 30.300 -0.341 0.000 0.845 102 R HN 0.074 nan 8.270 nan 0.000 0.430 103 S N 0.698 116.354 115.700 -0.073 0.000 2.374 103 S HA -0.142 4.329 4.470 0.001 0.000 0.227 103 S C 1.864 176.415 174.600 -0.081 0.000 1.037 103 S CA 1.545 59.707 58.200 -0.064 0.000 1.024 103 S CB -0.389 62.779 63.200 -0.054 0.000 0.861 103 S HN 0.280 nan 8.310 nan 0.000 0.456 104 L N 0.282 121.447 121.223 -0.097 0.000 2.079 104 L HA -0.044 4.297 4.340 0.001 0.000 0.210 104 L C 1.963 178.724 176.870 -0.181 0.000 1.081 104 L CA 1.173 55.932 54.840 -0.136 0.000 0.752 104 L CB -0.566 41.407 42.059 -0.143 0.000 0.896 104 L HN 0.601 nan 8.230 nan 0.000 0.433 105 G N -2.195 106.514 108.800 -0.152 0.000 2.200 105 G HA2 -0.174 3.787 3.960 0.001 0.000 0.145 105 G HA3 -0.174 3.787 3.960 0.001 0.000 0.145 105 G C -0.035 174.734 174.900 -0.218 0.000 1.021 105 G CA -0.791 44.197 45.100 -0.188 0.000 0.720 105 G HN 0.034 nan 8.290 nan 0.000 0.494 106 F N 1.861 121.757 119.950 -0.091 0.000 2.410 106 F HA 0.433 4.960 4.527 0.001 0.000 0.334 106 F C 0.478 176.237 175.800 -0.068 0.000 1.134 106 F CA -0.276 57.687 58.000 -0.061 0.000 1.227 106 F CB 0.815 39.800 39.000 -0.025 0.000 1.194 106 F HN -0.076 nan 8.300 nan 0.000 0.571 107 D N 2.761 123.276 120.400 0.192 0.000 2.479 107 D HA 0.220 4.861 4.640 0.001 0.000 0.218 107 D C -0.413 175.951 176.300 0.106 0.000 1.131 107 D CA 0.063 54.130 54.000 0.111 0.000 0.916 107 D CB 0.780 41.650 40.800 0.117 0.000 1.022 107 D HN 0.031 nan 8.370 nan 0.000 0.515 108 V N 2.443 122.370 119.914 0.022 0.000 2.686 108 V HA 0.452 4.572 4.120 0.001 0.000 0.295 108 V C 0.687 176.875 176.094 0.156 0.000 1.057 108 V CA -0.528 61.772 62.300 0.001 0.000 1.012 108 V CB 1.368 33.025 31.823 -0.276 0.000 1.006 108 V HN 0.295 nan 8.190 nan 0.000 0.477 109 I N 3.276 123.900 120.570 0.090 0.000 2.610 109 I HA 0.398 4.568 4.170 0.001 0.000 0.289 109 I C -1.023 174.951 176.117 -0.237 0.000 1.163 109 I CA -0.675 60.589 61.300 -0.061 0.000 1.044 109 I CB 2.354 40.272 38.000 -0.136 0.000 1.251 109 I HN 0.277 nan 8.210 nan 0.000 0.424 110 V N 6.256 125.979 119.914 -0.319 0.000 2.370 110 V HA 0.381 4.502 4.120 0.001 0.000 0.283 110 V C -0.945 174.881 176.094 -0.447 0.000 1.023 110 V CA -0.584 61.545 62.300 -0.286 0.000 0.857 110 V CB 1.068 32.792 31.823 -0.166 0.000 0.985 110 V HN 0.401 nan 8.190 nan 0.000 0.443 111 Y N 3.404 123.697 120.300 -0.010 0.000 2.330 111 Y HA 0.487 5.038 4.550 0.002 0.000 0.336 111 Y C 0.697 176.578 175.900 -0.031 0.000 1.036 111 Y CA -0.717 57.375 58.100 -0.014 0.000 1.125 111 Y CB 1.143 39.606 38.460 0.005 0.000 1.194 111 Y HN 0.544 nan 8.280 nan 0.000 0.469 112 N N 2.491 121.237 118.700 0.076 0.000 2.472 112 N HA 0.119 4.860 4.740 0.001 0.000 0.289 112 N C -1.071 174.433 175.510 -0.010 0.000 1.156 112 N CA -0.554 52.501 53.050 0.008 0.000 0.940 112 N CB 0.933 39.401 38.487 -0.030 0.000 1.200 112 N HN 0.671 nan 8.380 nan 0.000 0.511 113 D N 0.446 120.802 120.400 -0.074 0.000 2.971 113 D HA -0.168 4.473 4.640 0.001 0.000 0.212 113 D C -0.255 175.996 176.300 -0.082 0.000 1.243 113 D CA 0.777 54.691 54.000 -0.143 0.000 0.781 113 D CB -0.954 39.762 40.800 -0.140 0.000 0.894 113 D HN 0.342 nan 8.370 nan 0.000 0.392 114 C N 1.265 120.533 119.300 -0.053 0.000 2.398 114 C HA 0.538 4.999 4.460 0.001 0.000 0.364 114 C C 1.366 176.345 174.990 -0.019 0.000 1.219 114 C CA -0.683 58.326 59.018 -0.016 0.000 2.312 114 C CB 1.372 29.119 27.740 0.011 0.000 2.428 114 C HN 0.604 nan 8.230 nan 0.000 0.564 115 S N 0.548 116.246 115.700 -0.004 0.000 2.669 115 S HA 0.207 4.677 4.470 0.001 0.000 0.270 115 S C 0.854 175.470 174.600 0.025 0.000 1.225 115 S CA -0.570 57.638 58.200 0.014 0.000 0.991 115 S CB 0.325 63.531 63.200 0.011 0.000 0.987 115 S HN 0.803 nan 8.310 nan 0.000 0.552 116 C N 0.652 119.974 119.300 0.037 0.000 2.425 116 C HA 0.017 4.478 4.460 0.001 0.000 0.277 116 C C 3.173 178.178 174.990 0.025 0.000 1.280 116 C CA 1.046 60.086 59.018 0.037 0.000 1.744 116 C CB -2.110 25.648 27.740 0.029 0.000 1.989 116 C HN 0.983 nan 8.230 nan 0.000 0.491 117 A N 0.628 123.457 122.820 0.015 0.000 1.933 117 A HA -0.204 4.117 4.320 0.001 0.000 0.218 117 A C 2.080 179.659 177.584 -0.008 0.000 1.175 117 A CA 2.235 54.276 52.037 0.006 0.000 0.628 117 A CB -0.467 18.534 19.000 0.002 0.000 0.814 117 A HN 0.515 nan 8.150 nan 0.000 0.444 118 K N -0.046 120.346 120.400 -0.013 0.000 2.002 118 K HA -0.042 4.279 4.320 0.001 0.000 0.209 118 K C 1.970 178.538 176.600 -0.053 0.000 1.048 118 K CA 2.058 58.322 56.287 -0.039 0.000 0.930 118 K CB -0.495 31.986 32.500 -0.032 0.000 0.714 118 K HN 0.498 nan 8.250 nan 0.000 0.438 119 M N 0.233 119.824 119.600 -0.015 0.000 2.108 119 M HA -0.210 4.271 4.480 0.001 0.000 0.261 119 M C 2.251 178.564 176.300 0.022 0.000 1.066 119 M CA 1.572 56.877 55.300 0.008 0.000 1.107 119 M CB -0.379 32.253 32.600 0.053 0.000 1.356 119 M HN 0.168 nan 8.290 nan 0.000 0.406 120 Q N 0.366 120.184 119.800 0.030 0.000 2.050 120 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 120 Q C 1.618 177.592 176.000 -0.043 0.000 0.980 120 Q CA 1.968 57.797 55.803 0.044 0.000 0.840 120 Q CB -0.547 28.226 28.738 0.059 0.000 0.898 120 Q HN 0.538 nan 8.270 nan 0.000 0.424 121 D N -0.311 120.052 120.400 -0.060 0.000 2.144 121 D HA -0.144 4.496 4.640 0.001 0.000 0.200 121 D C 1.863 178.089 176.300 -0.123 0.000 0.978 121 D CA 0.436 54.377 54.000 -0.099 0.000 0.833 121 D CB -0.004 40.751 40.800 -0.075 0.000 0.961 121 D HN 0.035 nan 8.370 nan 0.000 0.470 122 L N 0.332 121.480 121.223 -0.124 0.000 1.989 122 L HA -0.136 4.205 4.340 0.001 0.000 0.211 122 L C 2.209 179.053 176.870 -0.045 0.000 1.071 122 L CA 1.425 56.167 54.840 -0.163 0.000 0.749 122 L CB -0.849 41.047 42.059 -0.271 0.000 0.890 122 L HN 0.250 nan 8.230 nan 0.000 0.431 123 L N -0.645 120.598 121.223 0.033 0.000 2.141 123 L HA -0.216 4.125 4.340 0.001 0.000 0.209 123 L C 2.475 179.296 176.870 -0.081 0.000 1.094 123 L CA 1.484 56.439 54.840 0.192 0.000 0.763 123 L CB -1.117 41.165 42.059 0.373 0.000 0.908 123 L HN 0.429 nan 8.230 nan 0.000 0.437 124 K N -0.088 120.088 120.400 -0.373 0.000 2.026 124 K HA -0.177 4.144 4.320 0.001 0.000 0.208 124 K C 2.139 178.542 176.600 -0.328 0.000 1.048 124 K CA 1.069 56.976 56.287 -0.633 0.000 0.929 124 K CB 0.208 32.341 32.500 -0.612 0.000 0.713 124 K HN 0.039 nan 8.250 nan 0.000 0.439 125 K N 0.469 120.754 120.400 -0.192 0.000 2.032 125 K HA -0.134 4.187 4.320 0.001 0.000 0.209 125 K C 2.149 178.705 176.600 -0.074 0.000 1.048 125 K CA 1.469 57.689 56.287 -0.113 0.000 0.927 125 K CB -0.596 31.862 32.500 -0.070 0.000 0.712 125 K HN 0.277 nan 8.250 nan 0.000 0.441 126 A N 1.768 124.583 122.820 -0.008 0.000 1.940 126 A HA -0.192 4.129 4.320 0.001 0.000 0.219 126 A C 2.341 179.939 177.584 0.025 0.000 1.176 126 A CA 2.489 54.592 52.037 0.110 0.000 0.631 126 A CB -0.668 18.518 19.000 0.309 0.000 0.814 126 A HN 0.476 nan 8.150 nan 0.000 0.446 127 S N -0.252 115.257 115.700 -0.319 0.000 2.453 127 S HA -0.089 4.382 4.470 0.001 0.000 0.231 127 S C 1.329 175.796 174.600 -0.221 0.000 1.005 127 S CA 1.150 59.004 58.200 -0.577 0.000 0.949 127 S CB -0.338 62.233 63.200 -1.048 0.000 0.774 127 S HN 0.703 nan 8.310 nan 0.000 0.510 128 E N 0.904 121.008 120.200 -0.161 0.000 2.474 128 E HA 0.171 4.522 4.350 0.001 0.000 0.194 128 E C 0.378 176.926 176.600 -0.087 0.000 1.041 128 E CA -0.077 56.259 56.400 -0.106 0.000 0.874 128 E CB 0.170 29.808 29.700 -0.104 0.000 0.914 128 E HN 0.677 nan 8.360 nan 0.000 0.498 129 E N 1.353 121.490 120.200 -0.105 0.000 2.391 129 E HA 0.036 4.387 4.350 0.001 0.000 0.255 129 E C -0.582 175.839 176.600 -0.297 0.000 1.187 129 E CA -0.080 56.202 56.400 -0.197 0.000 0.941 129 E CB 0.540 30.091 29.700 -0.249 0.000 1.010 129 E HN -0.097 nan 8.360 nan 0.000 0.458 130 D N -0.069 120.157 120.400 -0.289 0.000 2.317 130 D HA 0.081 4.722 4.640 0.001 0.000 0.234 130 D C -0.393 175.738 176.300 -0.281 0.000 1.112 130 D CA -0.186 53.696 54.000 -0.197 0.000 0.840 130 D CB 0.459 41.211 40.800 -0.080 0.000 1.078 130 D HN 0.382 nan 8.370 nan 0.000 0.486 131 H N 2.929 122.019 119.070 0.033 0.000 2.507 131 H HA 0.109 4.666 4.556 0.001 0.000 0.294 131 H C 0.963 176.318 175.328 0.046 0.000 1.064 131 H CA 0.061 56.134 56.048 0.041 0.000 1.138 131 H CB 0.327 30.110 29.762 0.034 0.000 1.515 131 H HN 0.412 nan 8.280 nan 0.000 0.547 132 T N 0.672 115.306 114.554 0.134 0.000 2.897 132 T HA -0.115 4.236 4.350 0.001 0.000 0.271 132 T C 1.606 176.448 174.700 0.237 0.000 1.084 132 T CA 1.038 63.234 62.100 0.160 0.000 1.123 132 T CB 0.116 69.051 68.868 0.112 0.000 0.865 132 T HN 0.445 nan 8.240 nan 0.000 0.496 133 N N 0.576 119.397 118.700 0.202 0.000 2.203 133 N HA 0.340 5.081 4.740 0.001 0.000 0.207 133 N C -0.051 175.601 175.510 0.236 0.000 1.130 133 N CA -0.061 53.155 53.050 0.277 0.000 0.861 133 N CB 0.630 39.216 38.487 0.166 0.000 1.005 133 N HN 0.339 nan 8.380 nan 0.000 0.507 134 A N -0.058 122.797 122.820 0.058 0.000 2.306 134 A HA 0.713 5.034 4.320 0.001 0.000 0.314 134 A C 1.064 178.267 177.584 -0.635 0.000 1.164 134 A CA -0.321 51.653 52.037 -0.105 0.000 0.822 134 A CB 1.029 20.079 19.000 0.083 0.000 1.130 134 A HN 0.144 nan 8.150 nan 0.000 0.496 135 A N 0.702 123.165 122.820 -0.596 0.000 1.975 135 A HA 0.338 4.659 4.320 0.001 0.000 0.215 135 A C 1.143 178.457 177.584 -0.449 0.000 1.170 135 A CA 1.592 53.152 52.037 -0.795 0.000 0.656 135 A CB -0.981 17.835 19.000 -0.307 0.000 0.821 135 A HN 2.081 nan 8.150 nan 0.000 0.449 136 C N -5.383 113.778 119.300 -0.232 0.000 3.266 136 C HA 0.786 5.247 4.460 0.001 0.000 0.369 136 C C -1.156 173.906 174.990 0.120 0.000 1.580 136 C CA -1.305 57.660 59.018 -0.088 0.000 1.165 136 C CB 0.509 28.203 27.740 -0.078 0.000 1.835 136 C HN 0.654 nan 8.230 nan 0.000 0.433 137 F N 1.021 120.939 119.950 -0.054 0.000 2.588 137 F HA 0.846 5.375 4.527 0.002 0.000 0.310 137 F C -0.375 175.321 175.800 -0.173 0.000 1.082 137 F CA 0.175 58.126 58.000 -0.081 0.000 0.929 137 F CB 1.862 40.701 39.000 -0.267 0.000 1.254 137 F HN 1.343 nan 8.300 nan 0.000 0.455 138 A N 3.302 125.344 122.820 -1.297 0.000 2.455 138 A HA 0.716 5.037 4.320 0.001 0.000 0.300 138 A C -1.853 174.900 177.584 -1.385 0.000 1.040 138 A CA -0.616 50.754 52.037 -1.111 0.000 0.697 138 A CB 1.135 19.606 19.000 -0.882 0.000 1.265 138 A HN 1.111 nan 8.150 nan 0.000 0.407 139 C N 3.053 121.756 119.300 -0.994 0.000 2.535 139 C HA 0.812 5.273 4.460 0.001 0.000 0.319 139 C C -1.216 173.624 174.990 -0.249 0.000 1.171 139 C CA -0.545 58.103 59.018 -0.617 0.000 1.394 139 C CB -0.223 27.230 27.740 -0.479 0.000 1.990 139 C HN 0.703 nan 8.230 nan 0.000 0.466 140 I N 6.380 126.825 120.570 -0.209 0.000 2.418 140 I HA 0.431 4.602 4.170 0.001 0.000 0.287 140 I C -0.706 175.396 176.117 -0.025 0.000 1.008 140 I CA -0.376 60.849 61.300 -0.125 0.000 1.104 140 I CB 1.465 39.242 38.000 -0.371 0.000 1.264 140 I HN 0.443 nan 8.210 nan 0.000 0.438 141 L N 7.401 128.658 121.223 0.056 0.000 2.298 141 L HA 0.561 4.902 4.340 0.001 0.000 0.284 141 L C -0.802 176.106 176.870 0.063 0.000 1.013 141 L CA -0.522 54.365 54.840 0.078 0.000 0.824 141 L CB 1.236 43.369 42.059 0.123 0.000 1.221 141 L HN 0.419 nan 8.230 nan 0.000 0.418 142 L N 3.279 124.530 121.223 0.047 0.000 2.305 142 L HA 0.757 5.098 4.340 0.001 0.000 0.284 142 L C 0.047 176.959 176.870 0.069 0.000 1.013 142 L CA -0.060 54.802 54.840 0.036 0.000 0.819 142 L CB 1.670 43.730 42.059 0.001 0.000 1.227 142 L HN 0.704 nan 8.230 nan 0.000 0.417 143 S N 0.453 116.199 115.700 0.076 0.000 2.636 143 S HA 0.346 4.817 4.470 0.001 0.000 0.266 143 S C -1.444 173.185 174.600 0.049 0.000 1.116 143 S CA -0.752 57.535 58.200 0.145 0.000 0.893 143 S CB 0.901 64.271 63.200 0.283 0.000 1.171 143 S HN 0.615 nan 8.310 nan 0.000 0.482 144 H N 0.103 119.241 119.070 0.113 0.000 2.551 144 H HA 0.660 5.216 4.556 0.001 0.000 0.358 144 H C 0.583 175.995 175.328 0.140 0.000 1.151 144 H CA 0.868 56.843 56.048 -0.123 0.000 1.374 144 H CB 1.130 30.463 29.762 -0.715 0.000 1.473 144 H HN 0.932 nan 8.280 nan 0.000 0.574 145 G N 0.663 109.637 108.800 0.289 0.000 2.559 145 G HA2 0.445 4.406 3.960 0.001 0.000 0.291 145 G HA3 0.445 4.406 3.960 0.001 0.000 0.291 145 G C -1.325 173.718 174.900 0.238 0.000 1.424 145 G CA -0.654 44.648 45.100 0.337 0.000 0.786 145 G HN 0.524 nan 8.290 nan 0.000 0.485 146 E N -0.936 119.368 120.200 0.173 0.000 2.458 146 E HA 0.373 4.724 4.350 0.001 0.000 0.278 146 E C -1.168 175.467 176.600 0.058 0.000 1.004 146 E CA -1.029 55.435 56.400 0.106 0.000 0.823 146 E CB 2.216 31.980 29.700 0.107 0.000 1.396 146 E HN 0.451 nan 8.360 nan 0.000 0.463 147 E N 1.644 121.866 120.200 0.037 0.000 2.905 147 E HA -0.152 4.199 4.350 0.001 0.000 0.240 147 E C -0.347 176.258 176.600 0.008 0.000 0.990 147 E CA 0.881 57.292 56.400 0.019 0.000 0.954 147 E CB -0.407 29.300 29.700 0.012 0.000 0.908 147 E HN 0.564 nan 8.360 nan 0.000 0.532 148 N N 0.932 119.635 118.700 0.005 0.000 2.955 148 N HA -0.200 4.541 4.740 0.001 0.000 0.230 148 N C -0.346 175.158 175.510 -0.010 0.000 0.891 148 N CA 1.337 54.382 53.050 -0.008 0.000 1.002 148 N CB -1.683 36.795 38.487 -0.016 0.000 1.063 148 N HN 0.384 nan 8.380 nan 0.000 0.601 149 V N -2.135 117.780 119.914 0.001 0.000 3.141 149 V HA 0.867 4.988 4.120 0.001 0.000 0.312 149 V C 0.046 176.161 176.094 0.036 0.000 1.157 149 V CA -1.016 61.279 62.300 -0.008 0.000 1.041 149 V CB 3.132 34.919 31.823 -0.059 0.000 1.071 149 V HN 0.116 nan 8.190 nan 0.000 0.441 150 I N 0.641 121.234 120.570 0.039 0.000 2.769 150 I HA 0.608 4.779 4.170 0.001 0.000 0.298 150 I C -1.536 174.666 176.117 0.142 0.000 1.128 150 I CA -0.903 60.480 61.300 0.137 0.000 1.031 150 I CB 2.421 40.504 38.000 0.137 0.000 1.235 150 I HN 0.795 nan 8.210 nan 0.000 0.423 151 Y N 4.039 124.440 120.300 0.170 0.000 2.304 151 Y HA 0.552 5.103 4.550 0.002 0.000 0.328 151 Y C 0.892 176.976 175.900 0.307 0.000 1.123 151 Y CA 0.190 58.437 58.100 0.246 0.000 1.218 151 Y CB 1.583 40.225 38.460 0.303 0.000 1.207 151 Y HN 0.557 nan 8.280 nan 0.000 0.495 152 G N 1.602 110.620 108.800 0.363 0.000 2.491 152 G HA2 0.287 4.248 3.960 0.001 0.000 0.327 152 G HA3 0.287 4.248 3.960 0.001 0.000 0.327 152 G C 0.221 175.276 174.900 0.259 0.000 1.189 152 G CA -0.941 44.292 45.100 0.222 0.000 0.956 152 G HN 0.772 nan 8.290 nan 0.000 0.491 153 K N -1.155 119.255 120.400 0.016 0.000 2.442 153 K HA -0.073 4.248 4.320 0.001 0.000 0.198 153 K C 0.494 177.194 176.600 0.167 0.000 1.044 153 K CA 1.770 58.023 56.287 -0.057 0.000 0.948 153 K CB 0.156 32.534 32.500 -0.203 0.000 0.762 153 K HN 0.461 nan 8.250 nan 0.000 0.472 154 D N -0.621 119.875 120.400 0.161 0.000 2.501 154 D HA 0.218 4.859 4.640 0.001 0.000 0.224 154 D C 0.597 176.981 176.300 0.141 0.000 1.202 154 D CA 0.129 54.212 54.000 0.138 0.000 0.829 154 D CB 0.834 41.678 40.800 0.074 0.000 1.023 154 D HN 0.327 nan 8.370 nan 0.000 0.499 155 G N -0.112 108.807 108.800 0.198 0.000 2.332 155 G HA2 0.302 4.263 3.960 0.001 0.000 0.265 155 G HA3 0.302 4.263 3.960 0.001 0.000 0.265 155 G C -1.331 173.497 174.900 -0.121 0.000 1.329 155 G CA -0.289 44.851 45.100 0.067 0.000 0.949 155 G HN 0.602 nan 8.290 nan 0.000 0.476 156 V N -2.526 117.218 119.914 -0.284 0.000 2.769 156 V HA 0.964 5.085 4.120 0.001 0.000 0.312 156 V C -0.096 175.907 176.094 -0.151 0.000 1.058 156 V CA 0.274 62.349 62.300 -0.374 0.000 0.952 156 V CB 1.622 33.119 31.823 -0.544 0.000 1.019 156 V HN 1.725 nan 8.190 nan 0.000 0.445 157 T N 3.460 117.956 114.554 -0.097 0.000 2.933 157 T HA 0.635 4.985 4.350 0.001 0.000 0.305 157 T C -3.127 171.556 174.700 -0.028 0.000 1.092 157 T CA -1.452 60.625 62.100 -0.038 0.000 1.008 157 T CB 2.201 71.073 68.868 0.005 0.000 1.102 157 T HN 0.759 nan 8.240 nan 0.000 0.469 158 P HA 0.304 nan 4.420 nan 0.000 0.271 158 P C 0.834 178.124 177.300 -0.017 0.000 1.220 158 P CA -0.112 62.972 63.100 -0.026 0.000 0.768 158 P CB 0.362 32.043 31.700 -0.032 0.000 0.848 159 I N 2.705 123.262 120.570 -0.022 0.000 2.493 159 I HA -0.240 3.931 4.170 0.001 0.000 0.254 159 I C 2.259 178.330 176.117 -0.076 0.000 1.160 159 I CA 1.345 62.626 61.300 -0.033 0.000 1.445 159 I CB -0.283 37.695 38.000 -0.036 0.000 1.086 159 I HN 0.470 nan 8.210 nan 0.000 0.433 160 K N 1.135 121.489 120.400 -0.076 0.000 2.057 160 K HA -0.230 4.091 4.320 0.001 0.000 0.207 160 K C 1.592 178.131 176.600 -0.101 0.000 1.049 160 K CA 1.867 58.096 56.287 -0.098 0.000 0.931 160 K CB -0.038 32.416 32.500 -0.077 0.000 0.714 160 K HN 0.225 nan 8.250 nan 0.000 0.440 161 D N 0.952 121.307 120.400 -0.074 0.000 2.144 161 D HA -0.161 4.480 4.640 0.001 0.000 0.199 161 D C 2.001 178.272 176.300 -0.049 0.000 0.984 161 D CA 1.034 54.979 54.000 -0.092 0.000 0.834 161 D CB -0.070 40.711 40.800 -0.032 0.000 0.955 161 D HN 0.293 nan 8.370 nan 0.000 0.465 162 L N 0.625 121.882 121.223 0.056 0.000 2.093 162 L HA -0.112 4.229 4.340 0.001 0.000 0.208 162 L C 2.617 179.654 176.870 0.278 0.000 1.085 162 L CA 1.527 56.497 54.840 0.217 0.000 0.755 162 L CB -0.625 41.531 42.059 0.163 0.000 0.904 162 L HN 0.133 nan 8.230 nan 0.000 0.435 163 T N -3.516 111.036 114.554 -0.003 0.000 3.035 163 T HA 0.117 4.468 4.350 0.001 0.000 0.259 163 T C 1.953 176.719 174.700 0.111 0.000 1.078 163 T CA 0.531 62.572 62.100 -0.100 0.000 1.132 163 T CB -0.062 68.397 68.868 -0.681 0.000 0.900 163 T HN 0.216 nan 8.240 nan 0.000 0.480 164 A N 1.944 124.736 122.820 -0.047 0.000 1.978 164 A HA -0.191 4.130 4.320 0.001 0.000 0.220 164 A C 2.157 179.700 177.584 -0.068 0.000 1.170 164 A CA 1.466 53.449 52.037 -0.090 0.000 0.636 164 A CB -1.155 17.729 19.000 -0.194 0.000 0.810 164 A HN 0.693 nan 8.150 nan 0.000 0.448 165 H N -1.940 117.153 119.070 0.038 0.000 2.518 165 H HA -0.114 4.443 4.556 0.001 0.000 0.292 165 H C 0.688 175.798 175.328 -0.363 0.000 1.068 165 H CA 1.259 57.205 56.048 -0.171 0.000 1.275 165 H CB -0.201 29.398 29.762 -0.271 0.000 1.375 165 H HN 0.649 nan 8.280 nan 0.000 0.563 166 F N 0.299 120.303 119.950 0.091 0.000 2.664 166 F HA 0.190 4.717 4.527 0.002 0.000 0.303 166 F C 1.155 176.973 175.800 0.030 0.000 1.092 166 F CA -0.333 57.694 58.000 0.044 0.000 1.305 166 F CB 0.266 39.326 39.000 0.099 0.000 1.054 166 F HN -0.204 nan 8.300 nan 0.000 0.565 167 R N 0.280 120.855 120.500 0.125 0.000 2.623 167 R HA 0.094 4.435 4.340 0.001 0.000 0.271 167 R C 1.735 178.069 176.300 0.057 0.000 1.043 167 R CA 0.486 56.632 56.100 0.077 0.000 1.083 167 R CB 0.163 30.479 30.300 0.028 0.000 0.974 167 R HN 0.340 nan 8.270 nan 0.000 0.436 168 G N 2.286 111.121 108.800 0.060 0.000 2.550 168 G HA2 -0.324 3.637 3.960 0.001 0.000 0.222 168 G HA3 -0.324 3.637 3.960 0.001 0.000 0.222 168 G C 0.812 175.730 174.900 0.031 0.000 1.113 168 G CA 1.232 46.361 45.100 0.050 0.000 0.748 168 G HN 0.827 nan 8.290 nan 0.000 0.585 169 D N -0.592 119.820 120.400 0.020 0.000 2.319 169 D HA 0.047 4.688 4.640 0.001 0.000 0.230 169 D C 1.609 177.908 176.300 -0.001 0.000 1.094 169 D CA -0.020 53.986 54.000 0.010 0.000 0.856 169 D CB -0.098 40.706 40.800 0.007 0.000 0.915 169 D HN 0.387 nan 8.370 nan 0.000 0.517 170 R N -1.003 119.493 120.500 -0.007 0.000 2.538 170 R HA 0.230 4.571 4.340 0.001 0.000 0.372 170 R C -0.459 175.807 176.300 -0.057 0.000 0.950 170 R CA -0.161 55.921 56.100 -0.029 0.000 1.168 170 R CB 0.757 31.037 30.300 -0.034 0.000 1.542 170 R HN 0.130 nan 8.270 nan 0.000 0.536 171 C N 1.715 120.995 119.300 -0.033 0.000 3.238 171 C HA 0.239 4.700 4.460 0.001 0.000 0.308 171 C C 0.951 175.952 174.990 0.018 0.000 0.971 171 C CA -0.702 58.295 59.018 -0.035 0.000 1.207 171 C CB 0.251 27.933 27.740 -0.097 0.000 1.696 171 C HN 0.233 nan 8.230 nan 0.000 0.609 172 K N 0.993 121.408 120.400 0.025 0.000 2.152 172 K HA -0.104 4.217 4.320 0.001 0.000 0.206 172 K C 1.851 178.488 176.600 0.063 0.000 1.048 172 K CA 2.151 58.462 56.287 0.041 0.000 0.933 172 K CB -0.443 32.078 32.500 0.034 0.000 0.721 172 K HN 0.903 nan 8.250 nan 0.000 0.447 173 T N -0.512 114.091 114.554 0.082 0.000 3.051 173 T HA 0.005 4.356 4.350 0.001 0.000 0.269 173 T C 1.605 176.371 174.700 0.109 0.000 1.127 173 T CA 0.572 62.744 62.100 0.120 0.000 1.107 173 T CB -0.026 68.943 68.868 0.168 0.000 0.898 173 T HN 0.086 nan 8.240 nan 0.000 0.517 174 L N 0.026 121.286 121.223 0.063 0.000 3.014 174 L HA 0.469 4.810 4.340 0.001 0.000 0.263 174 L C 0.066 176.960 176.870 0.039 0.000 1.207 174 L CA -0.499 54.348 54.840 0.012 0.000 1.017 174 L CB 0.390 42.426 42.059 -0.038 0.000 1.360 174 L HN 0.203 nan 8.230 nan 0.000 0.560 175 L N 0.941 122.201 121.223 0.061 0.000 2.416 175 L HA 0.056 4.397 4.340 0.001 0.000 0.272 175 L C 0.966 177.891 176.870 0.090 0.000 1.161 175 L CA 0.900 55.784 54.840 0.073 0.000 0.845 175 L CB 0.121 42.222 42.059 0.070 0.000 1.119 175 L HN 0.265 nan 8.230 nan 0.000 0.464 176 E N 0.622 120.889 120.200 0.111 0.000 3.673 176 E HA -0.266 4.085 4.350 0.001 0.000 0.309 176 E C -0.461 176.256 176.600 0.196 0.000 0.819 176 E CA 0.777 57.278 56.400 0.168 0.000 1.111 176 E CB -1.075 28.717 29.700 0.154 0.000 1.561 176 E HN 0.583 nan 8.360 nan 0.000 0.450 177 K N 0.993 121.430 120.400 0.061 0.000 2.259 177 K HA 0.384 4.705 4.320 0.001 0.000 0.252 177 K C -2.507 173.962 176.600 -0.219 0.000 0.936 177 K CA -2.076 54.148 56.287 -0.105 0.000 0.810 177 K CB 1.758 34.183 32.500 -0.125 0.000 1.143 177 K HN -0.157 nan 8.250 nan 0.000 0.427 178 P HA 0.076 nan 4.420 nan 0.000 0.271 178 P C -1.262 175.952 177.300 -0.144 0.000 1.216 178 P CA -0.206 62.652 63.100 -0.404 0.000 0.776 178 P CB 0.651 31.969 31.700 -0.637 0.000 0.881 179 K N 2.894 123.268 120.400 -0.044 0.000 2.483 179 K HA 0.459 4.779 4.320 0.001 0.000 0.256 179 K C -0.510 176.058 176.600 -0.054 0.000 0.961 179 K CA -0.379 55.915 56.287 0.012 0.000 0.873 179 K CB 0.970 33.572 32.500 0.171 0.000 1.107 179 K HN 0.403 nan 8.250 nan 0.000 0.432 180 L N 4.002 125.062 121.223 -0.273 0.000 2.307 180 L HA 0.574 4.915 4.340 0.001 0.000 0.284 180 L C -0.825 175.673 176.870 -0.619 0.000 1.023 180 L CA -0.809 53.840 54.840 -0.320 0.000 0.810 180 L CB 0.592 42.553 42.059 -0.164 0.000 1.231 180 L HN 0.413 nan 8.230 nan 0.000 0.423 181 F N 2.588 122.350 119.950 -0.313 0.000 2.507 181 F HA 0.504 5.031 4.527 0.001 0.000 0.328 181 F C -0.486 175.128 175.800 -0.310 0.000 1.136 181 F CA -0.424 57.457 58.000 -0.198 0.000 0.930 181 F CB 1.470 40.396 39.000 -0.123 0.000 1.166 181 F HN 0.142 nan 8.300 nan 0.000 0.436 182 F N 4.440 124.402 119.950 0.020 0.000 2.411 182 F HA 0.628 5.156 4.527 0.002 0.000 0.352 182 F C -0.472 175.337 175.800 0.015 0.000 1.123 182 F CA -0.970 57.033 58.000 0.006 0.000 1.044 182 F CB 1.218 40.182 39.000 -0.060 0.000 1.135 182 F HN 0.118 nan 8.300 nan 0.000 0.461 183 I N 2.927 123.598 120.570 0.169 0.000 2.410 183 I HA 0.279 4.450 4.170 0.001 0.000 0.286 183 I C -0.564 175.609 176.117 0.094 0.000 1.009 183 I CA -0.696 60.676 61.300 0.120 0.000 1.111 183 I CB 1.703 39.758 38.000 0.092 0.000 1.262 183 I HN 0.401 nan 8.210 nan 0.000 0.443 184 Q N 6.205 126.051 119.800 0.077 0.000 2.430 184 Q HA 0.853 5.194 4.340 0.001 0.000 0.245 184 Q C -1.252 174.778 176.000 0.049 0.000 1.021 184 Q CA -0.338 55.497 55.803 0.054 0.000 0.867 184 Q CB 1.103 29.860 28.738 0.032 0.000 1.210 184 Q HN 0.777 nan 8.270 nan 0.000 0.487 185 A N 2.270 125.122 122.820 0.054 0.000 2.590 185 A HA 0.520 4.841 4.320 0.001 0.000 0.294 185 A C -0.786 176.836 177.584 0.064 0.000 1.046 185 A CA -0.764 51.311 52.037 0.064 0.000 0.684 185 A CB 0.410 19.469 19.000 0.099 0.000 1.279 185 A HN 0.675 nan 8.150 nan 0.000 0.415 186 C N 0.296 119.639 119.300 0.071 0.000 2.700 186 C HA 0.473 4.934 4.460 0.001 0.000 0.397 186 C C 1.508 176.537 174.990 0.065 0.000 1.301 186 C CA 0.019 59.074 59.018 0.062 0.000 2.219 186 C CB -0.133 27.644 27.740 0.061 0.000 2.699 186 C HN 0.821 nan 8.230 nan 0.000 0.669 187 R N 0.776 121.304 120.500 0.048 0.000 2.616 187 R HA 0.427 4.768 4.340 0.001 0.000 0.427 187 R C 0.361 176.681 176.300 0.033 0.000 1.030 187 R CA 0.315 56.439 56.100 0.041 0.000 1.133 187 R CB 0.656 30.974 30.300 0.031 0.000 1.444 187 R HN 1.028 nan 8.270 nan 0.000 0.578 188 G N -0.142 108.678 108.800 0.034 0.000 2.350 188 G HA2 -0.072 3.888 3.960 0.001 0.000 0.276 188 G HA3 -0.072 3.888 3.960 0.001 0.000 0.276 188 G C -0.182 174.730 174.900 0.020 0.000 1.313 188 G CA -0.125 44.989 45.100 0.025 0.000 0.903 188 G HN -0.025 nan 8.290 nan 0.000 0.490 189 T N -1.778 112.784 114.554 0.013 0.000 3.288 189 T HA 0.480 4.831 4.350 0.001 0.000 0.293 189 T C 0.183 174.886 174.700 0.005 0.000 1.008 189 T CA 0.096 62.200 62.100 0.007 0.000 0.929 189 T CB 0.559 69.428 68.868 0.003 0.000 1.152 189 T HN 0.471 nan 8.240 nan 0.000 0.517 190 E N 1.170 121.375 120.200 0.007 0.000 2.349 190 E HA 0.567 4.918 4.350 0.001 0.000 0.265 190 E C -0.722 175.882 176.600 0.006 0.000 1.064 190 E CA -0.496 55.908 56.400 0.006 0.000 0.886 190 E CB 1.087 30.791 29.700 0.007 0.000 1.036 190 E HN 0.366 nan 8.360 nan 0.000 0.413 191 L N 1.563 122.789 121.223 0.005 0.000 2.333 191 L HA 0.358 4.699 4.340 0.001 0.000 0.269 191 L C -0.338 176.535 176.870 0.006 0.000 1.010 191 L CA -0.805 54.038 54.840 0.005 0.000 0.818 191 L CB 1.753 43.814 42.059 0.004 0.000 1.306 191 L HN 0.438 nan 8.230 nan 0.000 0.430 192 D N 1.020 121.424 120.400 0.006 0.000 2.392 192 D HA 0.125 4.766 4.640 0.001 0.000 0.228 192 D C -0.304 175.999 176.300 0.005 0.000 1.074 192 D CA -0.277 53.727 54.000 0.006 0.000 0.838 192 D CB 1.674 42.478 40.800 0.008 0.000 1.067 192 D HN 0.461 nan 8.370 nan 0.000 0.511 193 D N 2.391 122.794 120.400 0.005 0.000 2.355 193 D HA 0.149 4.790 4.640 0.001 0.000 0.218 193 D C 1.246 177.549 176.300 0.004 0.000 1.004 193 D CA 0.514 54.516 54.000 0.004 0.000 0.880 193 D CB 0.065 40.867 40.800 0.003 0.000 0.911 193 D HN 0.746 nan 8.370 nan 0.000 0.528 194 G N 0.484 109.287 108.800 0.005 0.000 2.860 194 G HA2 -0.159 3.802 3.960 0.001 0.000 0.553 194 G HA3 -0.159 3.802 3.960 0.001 0.000 0.553 194 G C -0.685 174.217 174.900 0.004 0.000 1.439 194 G CA -0.212 44.891 45.100 0.005 0.000 0.879 194 G HN 0.264 nan 8.290 nan 0.000 0.545 195 I N -0.278 120.295 120.570 0.004 0.000 3.006 195 I HA 0.660 4.831 4.170 0.001 0.000 0.306 195 I C 0.016 176.135 176.117 0.004 0.000 1.250 195 I CA 0.860 62.162 61.300 0.004 0.000 0.996 195 I CB 2.028 40.030 38.000 0.004 0.000 1.261 195 I HN 2.220 nan 8.210 nan 0.000 0.442 196 Q N 0.000 119.802 119.800 0.003 0.000 2.315 196 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 196 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 196 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481