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 2d2c_1_D DATA FIRST_RESID 12 DATA SEQUENCE DMGRRQFMNL LAFGTVTGVA LGALYPLVKY FIPPSGGAVG GGTTAKDKLG DATA SEQUENCE NNVKVSKFLE SHNAGDRVLV QGLKGDPTYI VVESKEAIRD YGINAVCTHL DATA SEQUENCE GCVVPWNAAE NKFKCPCHGS QYDETGRVIR GPAPLSLALC HATVQDDNIV DATA SEQUENCE LTPWTETDFR TGEKPWWV 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.304 176.300 0.007 0.000 2.045 12 D CA 0.000 54.004 54.000 0.006 0.000 0.868 12 D CB 0.000 40.803 40.800 0.006 0.000 0.688 13 M N 1.023 120.628 119.600 0.009 0.000 2.207 13 M HA 0.464 4.944 4.480 -0.000 0.000 0.311 13 M C 1.308 177.615 176.300 0.012 0.000 1.127 13 M CA 0.908 56.214 55.300 0.010 0.000 1.181 13 M CB 0.908 33.514 32.600 0.011 0.000 1.409 13 M HN 0.301 nan 8.290 nan 0.000 0.461 14 G N -0.537 108.269 108.800 0.010 0.000 2.756 14 G HA2 0.299 4.259 3.960 -0.000 0.000 0.203 14 G HA3 0.299 4.259 3.960 -0.000 0.000 0.203 14 G C 0.599 175.508 174.900 0.015 0.000 2.015 14 G CA 0.182 45.288 45.100 0.010 0.000 0.835 14 G HN 0.591 nan 8.290 nan 0.000 0.648 15 R N -0.598 119.904 120.500 0.004 0.000 1.254 15 R HA -0.180 4.160 4.340 -0.000 0.000 0.021 15 R C 1.354 177.653 176.300 -0.003 0.000 0.960 15 R CA 1.993 58.095 56.100 0.005 0.000 1.975 15 R CB -1.472 28.844 30.300 0.027 0.000 0.151 15 R HN 0.551 nan 8.270 nan 0.000 0.730 16 R N 2.829 123.365 120.500 0.059 0.000 4.576 16 R HA 0.097 4.437 4.340 -0.000 0.000 0.185 16 R C 0.176 176.541 176.300 0.108 0.000 1.837 16 R CA 0.125 56.319 56.100 0.156 0.000 1.520 16 R CB -0.204 30.245 30.300 0.248 0.000 1.403 16 R HN 0.334 nan 8.270 nan 0.000 0.831 17 Q N 0.543 120.302 119.800 -0.070 0.000 2.639 17 Q HA 0.073 4.413 4.340 -0.000 0.000 0.301 17 Q C -0.023 175.919 176.000 -0.097 0.000 1.029 17 Q CA 0.163 55.928 55.803 -0.062 0.000 0.936 17 Q CB -0.078 28.611 28.738 -0.081 0.000 1.354 17 Q HN 0.475 nan 8.270 nan 0.000 0.417 18 F N 0.344 120.303 119.950 0.014 0.000 2.094 18 F HA -0.193 4.334 4.527 -0.000 0.000 0.291 18 F C 2.040 177.851 175.800 0.017 0.000 1.109 18 F CA 0.808 58.818 58.000 0.017 0.000 1.221 18 F CB -0.453 38.554 39.000 0.012 0.000 1.014 18 F HN 0.312 nan 8.300 nan 0.000 0.473 19 M N 1.763 121.493 119.600 0.217 0.000 2.221 19 M HA -0.355 4.125 4.480 -0.000 0.000 0.247 19 M C 1.207 177.550 176.300 0.072 0.000 1.077 19 M CA 2.308 57.674 55.300 0.111 0.000 1.064 19 M CB -2.493 30.149 32.600 0.071 0.000 1.325 19 M HN 0.327 nan 8.290 nan 0.000 0.405 20 N N 0.950 119.682 118.700 0.054 0.000 2.717 20 N HA -0.091 4.649 4.740 -0.000 0.000 0.197 20 N C 0.910 176.462 175.510 0.071 0.000 1.215 20 N CA 1.083 54.147 53.050 0.025 0.000 0.949 20 N CB -0.947 37.552 38.487 0.019 0.000 0.999 20 N HN 0.711 nan 8.380 nan 0.000 0.448 21 L N -0.419 120.860 121.223 0.092 0.000 2.610 21 L HA 0.059 4.399 4.340 -0.000 0.000 0.232 21 L C 1.902 178.822 176.870 0.084 0.000 1.149 21 L CA 0.359 55.265 54.840 0.109 0.000 0.872 21 L CB -0.342 41.784 42.059 0.111 0.000 0.992 21 L HN 0.471 nan 8.230 nan 0.000 0.447 22 L N -3.729 117.523 121.223 0.049 0.000 2.500 22 L HA 0.391 4.731 4.340 -0.000 0.000 0.219 22 L C 2.562 179.423 176.870 -0.015 0.000 1.057 22 L CA 0.742 55.596 54.840 0.023 0.000 0.854 22 L CB -0.403 41.661 42.059 0.009 0.000 1.078 22 L HN -0.041 nan 8.230 nan 0.000 0.480 23 A N 1.051 123.833 122.820 -0.064 0.000 1.873 23 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 23 A C 1.803 179.215 177.584 -0.287 0.000 1.193 23 A CA 2.269 54.171 52.037 -0.224 0.000 0.629 23 A CB -0.915 17.891 19.000 -0.324 0.000 0.826 23 A HN 0.543 nan 8.150 nan 0.000 0.447 24 F N -0.906 119.050 119.950 0.010 0.000 2.717 24 F HA 0.246 4.773 4.527 -0.000 0.000 0.295 24 F C 2.425 178.230 175.800 0.009 0.000 1.117 24 F CA 0.050 58.055 58.000 0.008 0.000 1.361 24 F CB -0.523 38.481 39.000 0.006 0.000 1.112 24 F HN 0.248 nan 8.300 nan 0.000 0.594 25 G N -0.248 108.652 108.800 0.166 0.000 2.470 25 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 25 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 25 G C 1.669 176.612 174.900 0.072 0.000 1.121 25 G CA 1.692 46.854 45.100 0.104 0.000 0.766 25 G HN 0.408 nan 8.290 nan 0.000 0.553 26 T N -2.105 112.485 114.554 0.059 0.000 3.004 26 T HA 0.069 4.419 4.350 -0.000 0.000 0.243 26 T C 2.271 177.004 174.700 0.056 0.000 1.020 26 T CA 0.834 62.956 62.100 0.037 0.000 1.145 26 T CB -0.334 68.538 68.868 0.007 0.000 0.876 26 T HN -0.056 nan 8.240 nan 0.000 0.449 27 V N 3.403 123.367 119.914 0.083 0.000 2.220 27 V HA -0.173 3.946 4.120 -0.000 0.000 0.250 27 V C 2.775 178.941 176.094 0.119 0.000 1.056 27 V CA 2.433 64.807 62.300 0.124 0.000 1.016 27 V CB -1.508 30.478 31.823 0.271 0.000 0.639 27 V HN 0.862 nan 8.190 nan 0.000 0.446 28 T N -1.809 112.828 114.554 0.138 0.000 3.802 28 T HA 0.296 4.646 4.350 -0.000 0.000 0.243 28 T C 0.900 175.636 174.700 0.060 0.000 0.934 28 T CA 0.683 62.834 62.100 0.085 0.000 0.931 28 T CB -0.219 68.690 68.868 0.070 0.000 1.167 28 T HN 0.564 nan 8.240 nan 0.000 0.655 29 G N -0.030 108.803 108.800 0.056 0.000 2.571 29 G HA2 0.114 4.074 3.960 -0.000 0.000 0.204 29 G HA3 0.114 4.074 3.960 -0.000 0.000 0.204 29 G C 1.060 175.981 174.900 0.036 0.000 1.315 29 G CA 0.193 45.315 45.100 0.037 0.000 0.593 29 G HN 0.416 nan 8.290 nan 0.000 1.002 30 V N 2.255 122.194 119.914 0.041 0.000 2.867 30 V HA -0.030 4.090 4.120 -0.000 0.000 0.260 30 V C 3.009 179.128 176.094 0.042 0.000 1.099 30 V CA 2.054 64.376 62.300 0.038 0.000 1.122 30 V CB -0.588 31.259 31.823 0.039 0.000 0.708 30 V HN 0.474 nan 8.190 nan 0.000 0.490 31 A N 0.604 123.451 122.820 0.045 0.000 1.826 31 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 31 A C 2.141 179.755 177.584 0.049 0.000 1.212 31 A CA 1.437 53.500 52.037 0.044 0.000 0.605 31 A CB -0.597 18.428 19.000 0.042 0.000 0.861 31 A HN 0.423 nan 8.150 nan 0.000 0.447 32 L N -0.206 121.044 121.223 0.045 0.000 2.064 32 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 32 L C 2.787 179.698 176.870 0.068 0.000 1.077 32 L CA 1.427 56.297 54.840 0.051 0.000 0.766 32 L CB -1.315 40.757 42.059 0.022 0.000 0.890 32 L HN 0.538 nan 8.230 nan 0.000 0.435 33 G N -0.077 108.754 108.800 0.052 0.000 2.459 33 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 33 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 33 G C 0.973 175.925 174.900 0.088 0.000 1.183 33 G CA 0.632 45.770 45.100 0.063 0.000 0.776 33 G HN 0.479 nan 8.290 nan 0.000 0.552 34 A N -0.255 122.606 122.820 0.067 0.000 3.056 34 A HA 0.684 5.004 4.320 -0.000 0.000 0.274 34 A C 0.534 178.159 177.584 0.067 0.000 1.661 34 A CA 0.237 52.311 52.037 0.061 0.000 1.363 34 A CB -0.282 18.743 19.000 0.041 0.000 1.139 34 A HN 0.851 nan 8.150 nan 0.000 0.598 35 L N -0.313 120.970 121.223 0.099 0.000 1.326 35 L HA 0.029 4.369 4.340 -0.000 0.000 0.115 35 L C 1.537 178.502 176.870 0.158 0.000 1.379 35 L CA 0.156 55.059 54.840 0.105 0.000 1.199 35 L CB -0.665 41.451 42.059 0.095 0.000 2.485 35 L HN 0.390 nan 8.230 nan 0.000 0.472 36 Y N 3.711 124.038 120.300 0.045 0.000 2.181 36 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 36 Y C -1.058 174.882 175.900 0.066 0.000 1.179 36 Y CA 2.653 60.784 58.100 0.052 0.000 1.179 36 Y CB -1.394 37.090 38.460 0.041 0.000 0.973 36 Y HN 0.236 nan 8.280 nan 0.000 0.519 37 P HA -0.198 nan 4.420 nan 0.000 0.215 37 P C 1.933 179.244 177.300 0.019 0.000 1.157 37 P CA 1.594 64.700 63.100 0.009 0.000 0.863 37 P CB -0.229 31.506 31.700 0.059 0.000 0.787 38 L N 0.584 121.832 121.223 0.041 0.000 1.988 38 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 38 L C 2.405 179.378 176.870 0.171 0.000 1.071 38 L CA 1.828 56.687 54.840 0.032 0.000 0.744 38 L CB -1.584 40.481 42.059 0.009 0.000 0.893 38 L HN -0.245 nan 8.230 nan 0.000 0.433 39 V N 0.139 120.150 119.914 0.162 0.000 2.453 39 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 39 V C 2.776 178.961 176.094 0.151 0.000 1.068 39 V CA 1.753 64.169 62.300 0.194 0.000 1.070 39 V CB -1.027 30.875 31.823 0.131 0.000 0.664 39 V HN 0.424 nan 8.190 nan 0.000 0.461 40 K N -0.581 119.821 120.400 0.004 0.000 2.097 40 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 40 K C 2.054 178.678 176.600 0.040 0.000 1.049 40 K CA 1.716 57.943 56.287 -0.100 0.000 0.933 40 K CB -0.499 31.800 32.500 -0.336 0.000 0.717 40 K HN 0.687 nan 8.250 nan 0.000 0.442 41 Y N 0.327 120.589 120.300 -0.063 0.000 2.030 41 Y HA -0.285 4.265 4.550 -0.000 0.000 0.274 41 Y C 1.921 177.764 175.900 -0.096 0.000 1.153 41 Y CA 1.911 59.945 58.100 -0.110 0.000 1.115 41 Y CB -0.615 37.736 38.460 -0.181 0.000 0.969 41 Y HN -0.079 nan 8.280 nan 0.000 0.488 42 F N 0.742 120.942 119.950 0.417 0.000 2.529 42 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 42 F C 0.585 176.408 175.800 0.039 0.000 1.114 42 F CA 0.271 58.404 58.000 0.221 0.000 1.467 42 F CB -0.314 38.799 39.000 0.189 0.000 1.096 42 F HN -0.025 nan 8.300 nan 0.000 0.586 43 I N 3.314 123.977 120.570 0.155 0.000 2.396 43 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 43 I C -1.825 174.284 176.117 -0.014 0.000 1.056 43 I CA -2.556 58.782 61.300 0.062 0.000 1.365 43 I CB 0.170 38.190 38.000 0.033 0.000 1.407 43 I HN -0.160 nan 8.210 nan 0.000 0.509 44 P HA 0.285 nan 4.420 nan 0.000 0.271 44 P C -2.508 174.772 177.300 -0.034 0.000 1.216 44 P CA -0.657 62.426 63.100 -0.029 0.000 0.771 44 P CB 0.360 32.057 31.700 -0.005 0.000 0.864 45 P HA 0.458 nan 4.420 nan 0.000 0.325 45 P C -0.698 176.584 177.300 -0.030 0.000 1.382 45 P CA -0.502 62.573 63.100 -0.042 0.000 0.863 45 P CB 0.477 32.143 31.700 -0.056 0.000 2.140 46 S N -2.375 113.307 115.700 -0.030 0.000 2.740 46 S HA 0.440 4.910 4.470 -0.000 0.000 0.320 46 S C -0.929 173.656 174.600 -0.024 0.000 0.781 46 S CA -0.417 57.768 58.200 -0.025 0.000 0.746 46 S CB -0.686 62.501 63.200 -0.021 0.000 0.982 46 S HN 0.651 nan 8.310 nan 0.000 0.525 47 G N 2.335 111.122 108.800 -0.023 0.000 2.741 47 G HA2 0.581 4.541 3.960 -0.000 0.000 0.336 47 G HA3 0.581 4.541 3.960 -0.000 0.000 0.336 47 G C 0.958 175.847 174.900 -0.018 0.000 1.022 47 G CA 0.325 45.413 45.100 -0.021 0.000 1.193 47 G HN 1.695 nan 8.290 nan 0.000 0.455 48 G N 0.982 109.771 108.800 -0.018 0.000 2.539 48 G HA2 0.343 4.303 3.960 -0.000 0.000 0.230 48 G HA3 0.343 4.303 3.960 -0.000 0.000 0.230 48 G C 0.400 175.288 174.900 -0.020 0.000 1.758 48 G CA 1.087 46.176 45.100 -0.017 0.000 1.433 48 G HN 2.073 nan 8.290 nan 0.000 0.494 49 A N -2.311 120.496 122.820 -0.022 0.000 3.347 49 A HA 0.683 5.003 4.320 -0.000 0.000 0.100 49 A C -0.115 177.451 177.584 -0.029 0.000 1.449 49 A CA 1.258 53.279 52.037 -0.027 0.000 2.562 49 A CB -0.568 18.415 19.000 -0.028 0.000 2.850 49 A HN 2.119 nan 8.150 nan 0.000 1.227 50 V N -1.181 118.713 119.914 -0.033 0.000 2.258 50 V HA 0.693 4.813 4.120 -0.000 0.000 0.258 50 V C 0.460 176.540 176.094 -0.023 0.000 1.121 50 V CA 0.716 62.995 62.300 -0.035 0.000 0.942 50 V CB -0.387 31.406 31.823 -0.049 0.000 1.170 50 V HN 2.126 nan 8.190 nan 0.000 0.487 51 G N 2.431 111.220 108.800 -0.018 0.000 4.496 51 G HA2 0.271 4.231 3.960 -0.000 0.000 0.211 51 G HA3 0.271 4.231 3.960 -0.000 0.000 0.211 51 G C 0.421 175.317 174.900 -0.006 0.000 0.831 51 G CA 0.052 45.146 45.100 -0.010 0.000 0.815 51 G HN 1.118 nan 8.290 nan 0.000 0.528 52 G N 0.332 109.127 108.800 -0.009 0.000 2.439 52 G HA2 0.542 4.502 3.960 -0.000 0.000 0.298 52 G HA3 0.542 4.502 3.960 -0.000 0.000 0.298 52 G C 1.200 176.100 174.900 -0.000 0.000 1.044 52 G CA 0.424 45.520 45.100 -0.006 0.000 1.168 52 G HN 1.467 nan 8.290 nan 0.000 0.433 53 G N 2.017 110.820 108.800 0.004 0.000 2.225 53 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 53 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 53 G C 1.036 175.945 174.900 0.015 0.000 1.060 53 G CA 0.793 45.900 45.100 0.011 0.000 0.833 53 G HN 1.071 nan 8.290 nan 0.000 0.498 54 T N -0.177 114.384 114.554 0.012 0.000 3.023 54 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 54 T C 2.326 177.039 174.700 0.022 0.000 1.093 54 T CA 2.211 64.318 62.100 0.012 0.000 1.129 54 T CB -0.279 68.592 68.868 0.005 0.000 0.899 54 T HN 1.096 nan 8.240 nan 0.000 0.491 55 T N -0.063 114.509 114.554 0.029 0.000 3.667 55 T HA 0.536 4.886 4.350 -0.000 0.000 0.240 55 T C 1.264 176.009 174.700 0.075 0.000 0.919 55 T CA 0.540 62.668 62.100 0.046 0.000 0.928 55 T CB -1.005 67.888 68.868 0.040 0.000 1.151 55 T HN 0.558 nan 8.240 nan 0.000 0.644 56 A N 0.632 123.494 122.820 0.070 0.000 3.052 56 A HA -0.274 4.046 4.320 -0.000 0.000 0.271 56 A C 0.810 178.454 177.584 0.101 0.000 1.246 56 A CA 1.349 53.447 52.037 0.101 0.000 0.966 56 A CB -2.370 16.744 19.000 0.190 0.000 1.024 56 A HN 0.755 nan 8.150 nan 0.000 0.736 57 K N 1.133 121.574 120.400 0.068 0.000 2.327 57 K HA -0.094 4.226 4.320 -0.000 0.000 0.254 57 K C 0.433 177.063 176.600 0.050 0.000 1.251 57 K CA 0.954 57.271 56.287 0.050 0.000 1.261 57 K CB -0.110 32.410 32.500 0.032 0.000 0.766 57 K HN 0.710 nan 8.250 nan 0.000 0.510 58 D N 4.705 125.136 120.400 0.052 0.000 3.085 58 D HA 0.032 4.671 4.640 -0.000 0.000 0.243 58 D C -0.169 176.148 176.300 0.029 0.000 1.232 58 D CA -0.220 53.807 54.000 0.046 0.000 0.913 58 D CB 0.250 41.081 40.800 0.053 0.000 1.108 58 D HN 0.544 nan 8.370 nan 0.000 0.468 59 K N -1.049 119.366 120.400 0.025 0.000 3.578 59 K HA -0.191 4.129 4.320 -0.000 0.000 0.270 59 K C 0.914 177.522 176.600 0.013 0.000 1.003 59 K CA 1.179 57.477 56.287 0.018 0.000 1.128 59 K CB -1.339 31.171 32.500 0.017 0.000 1.341 59 K HN 0.283 nan 8.250 nan 0.000 0.499 60 L N 0.793 122.023 121.223 0.012 0.000 2.715 60 L HA 0.195 4.535 4.340 -0.000 0.000 0.238 60 L C 1.322 178.196 176.870 0.006 0.000 1.212 60 L CA 0.525 55.369 54.840 0.007 0.000 1.017 60 L CB -0.033 42.028 42.059 0.003 0.000 1.269 60 L HN 0.479 nan 8.230 nan 0.000 0.452 61 G N 1.071 109.876 108.800 0.009 0.000 2.244 61 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.274 61 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.274 61 G C 0.138 175.043 174.900 0.008 0.000 1.002 61 G CA 0.742 45.846 45.100 0.007 0.000 0.740 61 G HN 0.720 nan 8.290 nan 0.000 0.516 62 N N 0.185 118.892 118.700 0.011 0.000 2.472 62 N HA 0.321 5.061 4.740 -0.000 0.000 0.277 62 N C 0.224 175.746 175.510 0.021 0.000 1.081 62 N CA -0.445 52.611 53.050 0.011 0.000 0.973 62 N CB 0.256 38.746 38.487 0.006 0.000 1.105 62 N HN 0.506 nan 8.380 nan 0.000 0.470 63 N N 1.076 119.787 118.700 0.018 0.000 3.254 63 N HA 0.076 4.816 4.740 -0.000 0.000 0.308 63 N C -0.621 174.912 175.510 0.039 0.000 1.281 63 N CA -0.699 52.367 53.050 0.027 0.000 1.212 63 N CB 0.048 38.546 38.487 0.019 0.000 1.478 63 N HN 0.222 nan 8.380 nan 0.000 0.548 64 V N 1.009 120.956 119.914 0.055 0.000 2.886 64 V HA -0.232 3.888 4.120 -0.000 0.000 0.294 64 V C 0.608 176.768 176.094 0.111 0.000 1.219 64 V CA 0.866 63.213 62.300 0.077 0.000 1.334 64 V CB -0.672 31.246 31.823 0.158 0.000 0.828 64 V HN 0.557 nan 8.190 nan 0.000 0.480 65 K N 3.576 124.007 120.400 0.051 0.000 2.087 65 K HA 0.401 4.721 4.320 -0.000 0.000 0.255 65 K C 1.013 177.700 176.600 0.144 0.000 0.988 65 K CA -0.189 56.140 56.287 0.070 0.000 0.915 65 K CB 1.280 33.782 32.500 0.004 0.000 1.043 65 K HN 0.414 nan 8.250 nan 0.000 0.457 66 V N -1.456 118.577 119.914 0.198 0.000 2.720 66 V HA -0.165 3.955 4.120 -0.000 0.000 0.256 66 V C 0.937 177.135 176.094 0.174 0.000 1.082 66 V CA 1.600 64.089 62.300 0.314 0.000 1.101 66 V CB -0.457 31.465 31.823 0.165 0.000 0.693 66 V HN 0.561 nan 8.190 nan 0.000 0.479 67 S N 0.093 115.781 115.700 -0.020 0.000 2.701 67 S HA 0.156 4.626 4.470 -0.000 0.000 0.220 67 S C 1.516 175.941 174.600 -0.291 0.000 0.954 67 S CA 0.037 58.172 58.200 -0.108 0.000 0.936 67 S CB -0.214 62.938 63.200 -0.080 0.000 0.777 67 S HN 0.595 nan 8.310 nan 0.000 0.518 68 K N 0.958 121.007 120.400 -0.585 0.000 2.361 68 K HA 0.159 4.479 4.320 -0.000 0.000 0.196 68 K C -0.377 175.507 176.600 -1.194 0.000 1.039 68 K CA 0.448 56.184 56.287 -0.918 0.000 1.001 68 K CB 0.015 31.750 32.500 -1.275 0.000 0.795 68 K HN 0.424 nan 8.250 nan 0.000 0.495 69 F N 1.288 121.002 119.950 -0.393 0.000 2.552 69 F HA 0.300 4.827 4.527 -0.000 0.000 0.369 69 F C 0.343 175.981 175.800 -0.271 0.000 1.112 69 F CA -1.118 56.530 58.000 -0.586 0.000 1.129 69 F CB 0.485 39.468 39.000 -0.028 0.000 1.360 69 F HN -0.254 nan 8.300 nan 0.000 0.473 70 L N -0.751 120.364 121.223 -0.181 0.000 1.309 70 L HA 0.138 4.477 4.340 -0.000 0.000 0.043 70 L C 1.425 178.287 176.870 -0.014 0.000 1.618 70 L CA 0.251 55.080 54.840 -0.018 0.000 1.058 70 L CB -0.594 41.456 42.059 -0.015 0.000 2.052 70 L HN 0.157 nan 8.230 nan 0.000 0.418 71 E N 1.702 121.869 120.200 -0.055 0.000 2.122 71 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 71 E C 1.547 178.137 176.600 -0.016 0.000 0.977 71 E CA 1.252 57.638 56.400 -0.022 0.000 0.820 71 E CB -0.342 29.339 29.700 -0.031 0.000 0.770 71 E HN 0.586 nan 8.360 nan 0.000 0.462 72 S N -0.247 115.397 115.700 -0.093 0.000 2.469 72 S HA -0.103 4.367 4.470 -0.000 0.000 0.238 72 S C 0.609 175.308 174.600 0.166 0.000 0.998 72 S CA 0.680 58.846 58.200 -0.057 0.000 0.957 72 S CB -0.667 62.401 63.200 -0.219 0.000 0.764 72 S HN 0.409 nan 8.310 nan 0.000 0.514 73 H N 0.764 119.848 119.070 0.023 0.000 3.160 73 H HA 0.526 5.082 4.556 -0.000 0.000 0.297 73 H C 0.463 175.812 175.328 0.034 0.000 1.605 73 H CA -1.024 55.051 56.048 0.044 0.000 1.418 73 H CB 0.976 30.785 29.762 0.078 0.000 1.846 73 H HN 0.198 nan 8.280 nan 0.000 0.754 74 N N -0.003 118.805 118.700 0.180 0.000 2.687 74 N HA 0.225 4.965 4.740 -0.000 0.000 0.181 74 N C -1.009 174.541 175.510 0.065 0.000 1.782 74 N CA -0.389 52.719 53.050 0.096 0.000 1.256 74 N CB 0.568 39.098 38.487 0.072 0.000 2.068 74 N HN 0.451 nan 8.380 nan 0.000 0.467 75 A N -0.144 122.702 122.820 0.043 0.000 2.322 75 A HA 0.648 4.968 4.320 -0.000 0.000 0.327 75 A C 0.856 178.442 177.584 0.002 0.000 1.394 75 A CA 0.105 52.156 52.037 0.024 0.000 0.921 75 A CB -0.588 18.428 19.000 0.027 0.000 1.153 75 A HN 1.373 nan 8.150 nan 0.000 0.523 76 G N 2.298 111.078 108.800 -0.033 0.000 2.176 76 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.252 76 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.252 76 G C -0.142 174.634 174.900 -0.208 0.000 1.024 76 G CA 0.400 45.432 45.100 -0.113 0.000 0.755 76 G HN 0.895 nan 8.290 nan 0.000 0.507 77 D N -0.246 120.080 120.400 -0.123 0.000 2.383 77 D HA 0.496 5.136 4.640 -0.000 0.000 0.252 77 D C 0.769 176.933 176.300 -0.227 0.000 1.166 77 D CA 0.089 54.011 54.000 -0.130 0.000 0.879 77 D CB 0.314 41.088 40.800 -0.042 0.000 1.164 77 D HN 0.291 nan 8.370 nan 0.000 0.462 78 R N 2.799 123.151 120.500 -0.246 0.000 2.310 78 R HA 0.454 4.794 4.340 -0.000 0.000 0.316 78 R C -1.231 175.173 176.300 0.174 0.000 1.004 78 R CA -0.764 55.271 56.100 -0.109 0.000 0.900 78 R CB 1.071 31.069 30.300 -0.505 0.000 1.152 78 R HN 0.300 nan 8.270 nan 0.000 0.513 79 V N 2.764 122.744 119.914 0.110 0.000 2.638 79 V HA 0.614 4.734 4.120 -0.000 0.000 0.306 79 V C -0.355 175.731 176.094 -0.013 0.000 1.052 79 V CA -1.136 61.173 62.300 0.016 0.000 0.885 79 V CB 1.593 33.356 31.823 -0.100 0.000 0.999 79 V HN 0.610 nan 8.190 nan 0.000 0.424 80 L N 3.877 124.923 121.223 -0.295 0.000 2.358 80 L HA 1.027 5.367 4.340 -0.000 0.000 0.268 80 L C -0.380 176.448 176.870 -0.070 0.000 1.032 80 L CA -0.611 54.025 54.840 -0.340 0.000 0.805 80 L CB 1.790 43.350 42.059 -0.832 0.000 1.253 80 L HN 0.533 nan 8.230 nan 0.000 0.452 81 V N -0.142 119.775 119.914 0.004 0.000 3.417 81 V HA 0.390 4.510 4.120 -0.000 0.000 0.297 81 V C -0.373 175.742 176.094 0.035 0.000 1.271 81 V CA -0.726 61.621 62.300 0.079 0.000 1.012 81 V CB 1.376 33.303 31.823 0.173 0.000 1.241 81 V HN 0.849 nan 8.190 nan 0.000 0.477 82 Q N 0.606 120.439 119.800 0.055 0.000 2.288 82 Q HA 0.542 4.882 4.340 -0.000 0.000 0.254 82 Q C 0.046 176.064 176.000 0.030 0.000 0.932 82 Q CA 0.556 56.381 55.803 0.037 0.000 0.902 82 Q CB 0.991 29.753 28.738 0.040 0.000 1.203 82 Q HN 0.957 nan 8.270 nan 0.000 0.415 83 G N 2.472 111.285 108.800 0.021 0.000 2.535 83 G HA2 0.388 4.348 3.960 -0.000 0.000 0.303 83 G HA3 0.388 4.348 3.960 -0.000 0.000 0.303 83 G C -0.986 173.917 174.900 0.006 0.000 1.237 83 G CA -0.811 44.297 45.100 0.014 0.000 0.986 83 G HN 0.673 nan 8.290 nan 0.000 0.494 84 L N 0.058 121.277 121.223 -0.007 0.000 2.410 84 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 84 L C 1.045 177.902 176.870 -0.022 0.000 1.152 84 L CA 0.352 55.183 54.840 -0.016 0.000 0.855 84 L CB 0.873 42.915 42.059 -0.028 0.000 1.129 84 L HN 0.987 nan 8.230 nan 0.000 0.463 85 K N 2.406 122.796 120.400 -0.016 0.000 3.154 85 K HA -0.196 4.124 4.320 -0.000 0.000 0.381 85 K C 0.737 177.335 176.600 -0.003 0.000 0.570 85 K CA 0.808 57.086 56.287 -0.015 0.000 1.679 85 K CB -1.523 30.961 32.500 -0.026 0.000 1.050 85 K HN 0.970 nan 8.250 nan 0.000 0.446 86 G N -0.079 108.722 108.800 0.002 0.000 3.819 86 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.210 86 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.210 86 G C -0.915 173.995 174.900 0.018 0.000 1.018 86 G CA -0.078 45.029 45.100 0.011 0.000 0.882 86 G HN 0.166 nan 8.290 nan 0.000 0.377 87 D N 2.991 123.402 120.400 0.019 0.000 2.844 87 D HA 0.034 4.673 4.640 -0.000 0.000 0.217 87 D C -2.114 174.205 176.300 0.032 0.000 1.121 87 D CA 0.577 54.595 54.000 0.031 0.000 0.829 87 D CB 0.985 41.801 40.800 0.027 0.000 1.194 87 D HN 0.259 nan 8.370 nan 0.000 0.513 88 P HA 0.054 nan 4.420 nan 0.000 0.238 88 P C -0.604 176.712 177.300 0.028 0.000 1.794 88 P CA -0.267 62.848 63.100 0.025 0.000 1.088 88 P CB -0.127 31.593 31.700 0.033 0.000 1.923 89 T N 2.948 117.518 114.554 0.026 0.000 2.856 89 T HA 0.188 4.537 4.350 -0.000 0.000 0.292 89 T C -0.069 174.660 174.700 0.048 0.000 0.980 89 T CA 0.150 62.282 62.100 0.053 0.000 1.091 89 T CB 0.324 69.217 68.868 0.041 0.000 0.936 89 T HN 0.137 nan 8.240 nan 0.000 0.503 90 Y N 2.634 122.962 120.300 0.047 0.000 2.359 90 Y HA 0.338 4.888 4.550 -0.000 0.000 0.330 90 Y C 0.194 176.107 175.900 0.022 0.000 1.143 90 Y CA -0.734 57.400 58.100 0.057 0.000 1.318 90 Y CB 0.531 39.038 38.460 0.077 0.000 1.234 90 Y HN 0.380 nan 8.280 nan 0.000 0.522 91 I N 6.168 126.912 120.570 0.290 0.000 2.493 91 I HA 0.182 4.352 4.170 -0.000 0.000 0.279 91 I C -0.484 175.720 176.117 0.145 0.000 1.045 91 I CA -0.671 60.688 61.300 0.098 0.000 1.106 91 I CB 0.552 38.465 38.000 -0.144 0.000 1.216 91 I HN 0.254 nan 8.210 nan 0.000 0.459 92 V N 6.545 126.515 119.914 0.094 0.000 3.385 92 V HA 0.456 4.576 4.120 -0.000 0.000 0.301 92 V C 0.416 176.536 176.094 0.044 0.000 1.082 92 V CA -0.578 61.741 62.300 0.031 0.000 1.085 92 V CB 2.031 33.844 31.823 -0.016 0.000 1.152 92 V HN 0.404 nan 8.190 nan 0.000 0.465 93 V N 0.284 120.218 119.914 0.034 0.000 2.823 93 V HA 0.460 4.579 4.120 -0.000 0.000 0.312 93 V C -0.466 175.637 176.094 0.016 0.000 1.072 93 V CA -0.791 61.557 62.300 0.080 0.000 0.937 93 V CB 2.032 33.961 31.823 0.176 0.000 1.013 93 V HN 0.829 nan 8.190 nan 0.000 0.430 94 E N 1.245 121.453 120.200 0.013 0.000 2.216 94 E HA 0.275 4.625 4.350 -0.000 0.000 0.279 94 E C 0.412 177.015 176.600 0.005 0.000 0.997 94 E CA -0.143 56.252 56.400 -0.008 0.000 0.817 94 E CB 1.905 31.588 29.700 -0.028 0.000 1.096 94 E HN 0.600 nan 8.360 nan 0.000 0.393 95 S N 2.504 118.204 115.700 -0.001 0.000 2.671 95 S HA 0.006 4.476 4.470 -0.000 0.000 0.220 95 S C 0.767 175.367 174.600 0.001 0.000 0.951 95 S CA 0.204 58.408 58.200 0.006 0.000 0.932 95 S CB -0.034 63.170 63.200 0.006 0.000 0.777 95 S HN 0.277 nan 8.310 nan 0.000 0.508 96 K N 0.850 121.246 120.400 -0.007 0.000 3.135 96 K HA 0.227 4.547 4.320 -0.000 0.000 0.210 96 K C 0.257 176.851 176.600 -0.010 0.000 1.176 96 K CA 0.014 56.294 56.287 -0.012 0.000 1.064 96 K CB -0.013 32.472 32.500 -0.025 0.000 1.009 96 K HN 0.062 nan 8.250 nan 0.000 0.472 97 E N -0.866 119.334 120.200 -0.001 0.000 4.179 97 E HA -0.382 3.968 4.350 -0.000 0.000 0.195 97 E C 0.836 177.439 176.600 0.005 0.000 1.268 97 E CA 2.307 58.708 56.400 0.003 0.000 2.263 97 E CB -1.512 28.188 29.700 -0.001 0.000 1.863 97 E HN 0.541 nan 8.360 nan 0.000 0.334 98 A N 0.941 123.759 122.820 -0.004 0.000 3.370 98 A HA 0.442 4.762 4.320 -0.000 0.000 0.144 98 A C 1.051 178.635 177.584 -0.000 0.000 1.018 98 A CA 1.464 53.499 52.037 -0.003 0.000 1.131 98 A CB -0.357 18.633 19.000 -0.017 0.000 1.121 98 A HN 0.494 nan 8.150 nan 0.000 0.590 99 I N -3.867 116.688 120.570 -0.025 0.000 3.334 99 I HA 0.432 4.601 4.170 -0.000 0.000 0.316 99 I C -0.781 175.265 176.117 -0.119 0.000 1.251 99 I CA -1.180 60.095 61.300 -0.041 0.000 0.929 99 I CB 1.630 39.621 38.000 -0.016 0.000 1.317 99 I HN 0.361 nan 8.210 nan 0.000 0.479 100 R N 1.867 122.266 120.500 -0.169 0.000 2.357 100 R HA 0.197 4.536 4.340 -0.000 0.000 0.296 100 R C -0.492 175.502 176.300 -0.510 0.000 1.052 100 R CA -0.517 55.369 56.100 -0.357 0.000 0.988 100 R CB 0.773 30.898 30.300 -0.291 0.000 1.025 100 R HN 0.697 nan 8.270 nan 0.000 0.469 101 D N 3.915 123.877 120.400 -0.730 0.000 3.038 101 D HA 0.007 4.647 4.640 -0.000 0.000 0.243 101 D C -0.670 175.370 176.300 -0.433 0.000 1.245 101 D CA 0.042 53.761 54.000 -0.468 0.000 0.871 101 D CB -0.168 40.537 40.800 -0.157 0.000 1.089 101 D HN 0.470 nan 8.370 nan 0.000 0.464 102 Y N -2.987 117.308 120.300 -0.009 0.000 2.960 102 Y HA 0.600 5.150 4.550 -0.000 0.000 0.361 102 Y C -0.634 175.239 175.900 -0.044 0.000 1.318 102 Y CA -1.740 56.334 58.100 -0.043 0.000 1.103 102 Y CB 0.520 38.939 38.460 -0.067 0.000 1.650 102 Y HN 0.091 nan 8.280 nan 0.000 0.436 103 G N 0.613 109.552 108.800 0.232 0.000 2.617 103 G HA2 0.566 4.525 3.960 -0.000 0.000 0.305 103 G HA3 0.566 4.525 3.960 -0.000 0.000 0.305 103 G C -1.661 173.282 174.900 0.071 0.000 1.436 103 G CA -0.375 44.814 45.100 0.149 0.000 1.036 103 G HN 1.052 nan 8.290 nan 0.000 0.589 104 I N -0.458 120.143 120.570 0.053 0.000 2.779 104 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 104 I C 0.590 176.756 176.117 0.082 0.000 1.134 104 I CA -1.018 60.289 61.300 0.011 0.000 1.398 104 I CB 0.791 38.740 38.000 -0.086 0.000 1.404 104 I HN 0.522 nan 8.210 nan 0.000 0.587 105 N N 3.621 122.366 118.700 0.074 0.000 2.819 105 N HA 0.202 4.942 4.740 -0.000 0.000 0.284 105 N C 1.292 176.896 175.510 0.155 0.000 1.196 105 N CA 0.256 53.370 53.050 0.107 0.000 1.114 105 N CB 0.343 38.909 38.487 0.131 0.000 1.437 105 N HN 0.902 nan 8.380 nan 0.000 0.518 106 A N 2.586 125.512 122.820 0.175 0.000 2.067 106 A HA -0.151 4.169 4.320 -0.000 0.000 0.224 106 A C 1.137 178.858 177.584 0.228 0.000 1.172 106 A CA 0.819 52.995 52.037 0.232 0.000 0.662 106 A CB -0.438 18.708 19.000 0.243 0.000 0.814 106 A HN 0.468 nan 8.150 nan 0.000 0.468 107 V N 0.878 120.906 119.914 0.189 0.000 2.691 107 V HA -0.156 3.964 4.120 -0.000 0.000 0.262 107 V C 1.146 177.381 176.094 0.236 0.000 0.954 107 V CA 0.280 62.693 62.300 0.188 0.000 1.171 107 V CB -1.928 29.996 31.823 0.169 0.000 0.957 107 V HN 0.604 nan 8.190 nan 0.000 0.466 108 C N 6.635 126.084 119.300 0.249 0.000 2.255 108 C HA -0.042 4.417 4.460 -0.000 0.000 0.401 108 C C 2.295 177.451 174.990 0.275 0.000 1.529 108 C CA 0.502 59.703 59.018 0.305 0.000 1.418 108 C CB -0.972 26.915 27.740 0.245 0.000 2.522 108 C HN 1.071 nan 8.230 nan 0.000 0.616 109 T N 2.285 117.009 114.554 0.284 0.000 2.918 109 T HA -0.260 4.090 4.350 -0.000 0.000 0.271 109 T C 1.681 176.473 174.700 0.153 0.000 1.104 109 T CA 2.057 64.271 62.100 0.190 0.000 1.114 109 T CB -0.537 68.368 68.868 0.063 0.000 0.855 109 T HN 0.957 nan 8.240 nan 0.000 0.518 110 H N 0.519 119.643 119.070 0.091 0.000 2.294 110 H HA 0.128 4.684 4.556 -0.000 0.000 0.306 110 H C 1.861 177.188 175.328 -0.003 0.000 1.065 110 H CA 1.541 57.601 56.048 0.021 0.000 1.343 110 H CB -0.165 29.594 29.762 -0.005 0.000 1.396 110 H HN 0.422 nan 8.280 nan 0.000 0.506 111 L N -1.638 119.572 121.223 -0.021 0.000 2.920 111 L HA 0.372 4.712 4.340 -0.000 0.000 0.168 111 L C 1.855 178.756 176.870 0.052 0.000 1.141 111 L CA 1.657 56.434 54.840 -0.104 0.000 0.859 111 L CB 0.507 42.563 42.059 -0.005 0.000 1.398 111 L HN 0.509 nan 8.230 nan 0.000 0.517 112 G N -2.170 106.711 108.800 0.136 0.000 4.276 112 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.178 112 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.178 112 G C -0.080 174.908 174.900 0.147 0.000 0.785 112 G CA 0.255 45.433 45.100 0.129 0.000 0.853 112 G HN 0.263 nan 8.290 nan 0.000 0.428 113 C N 3.161 122.563 119.300 0.170 0.000 2.551 113 C HA 0.334 4.794 4.460 -0.000 0.000 0.400 113 C C 1.404 176.484 174.990 0.150 0.000 1.460 113 C CA -0.538 58.573 59.018 0.155 0.000 1.447 113 C CB -1.144 26.703 27.740 0.178 0.000 2.401 113 C HN 0.292 nan 8.230 nan 0.000 0.623 114 V N 6.434 126.429 119.914 0.135 0.000 2.441 114 V HA -0.019 4.101 4.120 -0.000 0.000 0.279 114 V C 0.647 176.844 176.094 0.171 0.000 0.990 114 V CA 0.483 62.874 62.300 0.153 0.000 1.116 114 V CB -0.327 31.567 31.823 0.118 0.000 0.977 114 V HN 0.688 nan 8.190 nan 0.000 0.470 115 V N 9.646 129.682 119.914 0.203 0.000 2.508 115 V HA 0.217 4.337 4.120 -0.000 0.000 0.281 115 V C -1.307 175.017 176.094 0.383 0.000 1.041 115 V CA -1.036 61.380 62.300 0.194 0.000 1.016 115 V CB 1.069 32.918 31.823 0.044 0.000 0.984 115 V HN 0.760 nan 8.190 nan 0.000 0.478 116 P HA 0.156 nan 4.420 nan 0.000 0.282 116 P C -0.815 176.629 177.300 0.241 0.000 1.259 116 P CA -0.755 62.568 63.100 0.372 0.000 0.826 116 P CB 1.152 32.965 31.700 0.187 0.000 1.064 117 W N 3.156 124.405 121.300 -0.085 0.000 2.126 117 W HA 0.192 4.852 4.660 -0.000 0.000 0.346 117 W C 0.010 176.263 176.519 -0.443 0.000 1.279 117 W CA -0.108 56.722 57.345 -0.857 0.000 1.259 117 W CB 0.054 29.088 29.460 -0.710 0.000 1.133 117 W HN 0.370 nan 8.180 nan 0.000 0.592 118 N N 4.002 121.853 118.700 -1.415 0.000 2.462 118 N HA 0.306 5.046 4.740 -0.000 0.000 0.242 118 N C 0.925 175.331 175.510 -1.840 0.000 1.010 118 N CA 0.287 52.636 53.050 -1.168 0.000 0.939 118 N CB 0.968 39.023 38.487 -0.720 0.000 1.127 118 N HN 0.679 nan 8.380 nan 0.000 0.509 119 A N 3.235 125.236 122.820 -1.364 0.000 2.148 119 A HA -0.186 4.133 4.320 -0.000 0.000 0.222 119 A C 1.473 178.592 177.584 -0.775 0.000 1.161 119 A CA 2.057 53.379 52.037 -1.192 0.000 0.662 119 A CB -0.370 18.376 19.000 -0.423 0.000 0.799 119 A HN 0.750 nan 8.150 nan 0.000 0.466 120 A N 0.060 122.498 122.820 -0.637 0.000 3.334 120 A HA 0.280 4.600 4.320 -0.000 0.000 0.201 120 A C 1.558 178.984 177.584 -0.262 0.000 2.125 120 A CA 0.560 52.394 52.037 -0.338 0.000 1.573 120 A CB -0.608 18.247 19.000 -0.243 0.000 1.197 120 A HN 0.504 nan 8.150 nan 0.000 0.371 121 E N 0.337 120.408 120.200 -0.215 0.000 2.510 121 E HA -0.156 4.194 4.350 -0.000 0.000 0.202 121 E C 0.097 176.640 176.600 -0.095 0.000 1.072 121 E CA 1.148 57.474 56.400 -0.122 0.000 0.883 121 E CB -0.735 28.905 29.700 -0.099 0.000 0.818 121 E HN 0.684 nan 8.360 nan 0.000 0.548 122 N N 0.117 118.690 118.700 -0.211 0.000 2.936 122 N HA -0.157 4.583 4.740 -0.000 0.000 0.236 122 N C -0.871 174.622 175.510 -0.029 0.000 0.930 122 N CA 0.738 53.758 53.050 -0.050 0.000 0.966 122 N CB -0.872 37.760 38.487 0.241 0.000 1.090 122 N HN 0.192 nan 8.380 nan 0.000 0.592 123 K N 1.182 121.534 120.400 -0.081 0.000 2.250 123 K HA 0.129 4.448 4.320 -0.000 0.000 0.285 123 K C -0.360 176.228 176.600 -0.021 0.000 1.097 123 K CA -0.185 56.124 56.287 0.037 0.000 0.913 123 K CB -0.046 32.467 32.500 0.021 0.000 1.179 123 K HN 0.098 nan 8.250 nan 0.000 0.462 124 F N 3.341 123.324 119.950 0.054 0.000 2.509 124 F HA -0.110 4.417 4.527 -0.000 0.000 0.335 124 F C 0.788 176.471 175.800 -0.195 0.000 1.264 124 F CA 0.553 58.549 58.000 -0.006 0.000 1.151 124 F CB -0.606 38.456 39.000 0.104 0.000 1.614 124 F HN 0.154 nan 8.300 nan 0.000 0.675 125 K N 1.425 121.777 120.400 -0.079 0.000 2.379 125 K HA 0.118 4.438 4.320 -0.000 0.000 0.284 125 K C 0.222 176.754 176.600 -0.113 0.000 1.044 125 K CA -0.568 55.649 56.287 -0.117 0.000 0.974 125 K CB 0.685 33.121 32.500 -0.107 0.000 0.962 125 K HN 0.462 nan 8.250 nan 0.000 0.474 126 C N 5.744 124.949 119.300 -0.158 0.000 2.652 126 C HA 0.158 4.618 4.460 -0.000 0.000 0.412 126 C C -0.611 174.352 174.990 -0.046 0.000 1.294 126 C CA -1.787 57.176 59.018 -0.091 0.000 2.127 126 C CB 0.094 27.780 27.740 -0.091 0.000 2.691 126 C HN 0.754 nan 8.230 nan 0.000 0.615 127 P HA 0.001 nan 4.420 nan 0.000 0.215 127 P C 1.613 178.875 177.300 -0.063 0.000 1.160 127 P CA 1.799 64.881 63.100 -0.031 0.000 0.869 127 P CB -0.261 31.434 31.700 -0.009 0.000 0.782 128 C N -1.028 118.240 119.300 -0.054 0.000 2.411 128 C HA -0.078 4.382 4.460 -0.000 0.000 0.279 128 C C 1.567 176.206 174.990 -0.585 0.000 1.288 128 C CA 1.075 59.946 59.018 -0.245 0.000 1.764 128 C CB -2.340 25.355 27.740 -0.075 0.000 1.974 128 C HN 0.401 nan 8.230 nan 0.000 0.498 129 H N -1.825 117.197 119.070 -0.081 0.000 3.043 129 H HA 0.366 4.922 4.556 -0.000 0.000 0.244 129 H C 1.312 176.563 175.328 -0.129 0.000 1.199 129 H CA 0.231 56.210 56.048 -0.115 0.000 0.956 129 H CB -0.589 29.054 29.762 -0.198 0.000 2.305 129 H HN 0.249 nan 8.280 nan 0.000 0.665 130 G N 1.102 109.885 108.800 -0.027 0.000 2.361 130 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.294 130 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.294 130 G C 0.470 175.324 174.900 -0.076 0.000 1.004 130 G CA 0.811 45.878 45.100 -0.056 0.000 0.870 130 G HN 0.434 nan 8.290 nan 0.000 0.510 131 S N -0.898 114.734 115.700 -0.113 0.000 2.592 131 S HA 0.412 4.882 4.470 -0.000 0.000 0.256 131 S C 0.572 175.073 174.600 -0.167 0.000 1.369 131 S CA 0.390 58.501 58.200 -0.147 0.000 0.984 131 S CB 0.604 63.672 63.200 -0.218 0.000 0.919 131 S HN 0.632 nan 8.310 nan 0.000 0.576 132 Q N -0.411 119.331 119.800 -0.097 0.000 2.309 132 Q HA 0.493 4.833 4.340 -0.000 0.000 0.273 132 Q C -1.335 174.854 176.000 0.315 0.000 1.040 132 Q CA -0.428 55.375 55.803 -0.000 0.000 0.834 132 Q CB 1.956 30.715 28.738 0.035 0.000 1.345 132 Q HN 0.732 nan 8.270 nan 0.000 0.414 133 Y N -0.113 120.271 120.300 0.139 0.000 3.224 133 Y HA 0.476 5.026 4.550 -0.000 0.000 0.301 133 Y C -0.152 175.850 175.900 0.170 0.000 1.663 133 Y CA -1.001 57.176 58.100 0.128 0.000 0.995 133 Y CB 1.581 40.108 38.460 0.113 0.000 1.381 133 Y HN 0.739 nan 8.280 nan 0.000 0.643 134 D N -1.202 119.408 120.400 0.349 0.000 4.018 134 D HA 0.085 4.725 4.640 -0.000 0.000 0.260 134 D C -0.370 176.108 176.300 0.296 0.000 1.574 134 D CA -0.616 53.541 54.000 0.263 0.000 1.019 134 D CB 0.327 41.194 40.800 0.111 0.000 1.362 134 D HN 0.372 nan 8.370 nan 0.000 0.648 135 E N -0.593 119.688 120.200 0.135 0.000 2.499 135 E HA 0.163 4.512 4.350 -0.000 0.000 0.199 135 E C -0.225 176.330 176.600 -0.075 0.000 1.016 135 E CA 0.171 56.623 56.400 0.088 0.000 0.933 135 E CB 0.224 29.968 29.700 0.073 0.000 1.050 135 E HN 0.511 nan 8.360 nan 0.000 0.462 136 T N -4.998 109.478 114.554 -0.129 0.000 3.407 136 T HA 0.338 4.688 4.350 -0.000 0.000 0.308 136 T C 1.061 175.606 174.700 -0.259 0.000 0.919 136 T CA 0.222 62.189 62.100 -0.222 0.000 0.960 136 T CB 0.867 69.611 68.868 -0.205 0.000 1.193 136 T HN 0.166 nan 8.240 nan 0.000 0.568 137 G N 2.720 111.343 108.800 -0.295 0.000 3.757 137 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.215 137 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.215 137 G C 0.200 174.724 174.900 -0.626 0.000 1.411 137 G CA -0.050 44.770 45.100 -0.467 0.000 0.896 137 G HN 0.796 nan 8.290 nan 0.000 0.581 138 R N 0.930 121.182 120.500 -0.414 0.000 2.640 138 R HA 0.095 4.435 4.340 -0.000 0.000 0.255 138 R C 0.569 176.686 176.300 -0.305 0.000 0.882 138 R CA 0.792 56.678 56.100 -0.357 0.000 1.082 138 R CB -0.084 30.090 30.300 -0.210 0.000 0.883 138 R HN 0.955 nan 8.270 nan 0.000 0.421 139 V N 6.340 126.091 119.914 -0.271 0.000 2.649 139 V HA 0.155 4.275 4.120 -0.000 0.000 0.292 139 V C 1.025 177.131 176.094 0.020 0.000 1.055 139 V CA 0.210 62.507 62.300 -0.005 0.000 1.023 139 V CB 1.228 33.071 31.823 0.034 0.000 0.992 139 V HN 0.793 nan 8.190 nan 0.000 0.480 140 I N 4.728 125.353 120.570 0.092 0.000 3.971 140 I HA 0.352 4.521 4.170 -0.000 0.000 0.303 140 I C 1.033 177.172 176.117 0.037 0.000 1.233 140 I CA 0.000 61.328 61.300 0.047 0.000 1.346 140 I CB 0.277 38.312 38.000 0.058 0.000 1.273 140 I HN 0.528 nan 8.210 nan 0.000 0.448 141 R N 1.517 122.050 120.500 0.054 0.000 2.599 141 R HA 0.518 4.858 4.340 -0.000 0.000 0.295 141 R C 0.024 176.340 176.300 0.026 0.000 0.963 141 R CA -0.463 55.653 56.100 0.026 0.000 0.883 141 R CB 1.706 32.014 30.300 0.012 0.000 1.171 141 R HN 0.094 nan 8.270 nan 0.000 0.450 142 G N 2.669 111.473 108.800 0.007 0.000 2.744 142 G HA2 0.044 4.004 3.960 -0.000 0.000 0.257 142 G HA3 0.044 4.004 3.960 -0.000 0.000 0.257 142 G C -1.597 173.279 174.900 -0.040 0.000 1.244 142 G CA -0.856 44.242 45.100 -0.003 0.000 0.916 142 G HN 0.582 nan 8.290 nan 0.000 0.564 143 P HA 0.157 nan 4.420 nan 0.000 0.255 143 P C 0.476 177.792 177.300 0.026 0.000 1.248 143 P CA 0.471 63.510 63.100 -0.101 0.000 0.807 143 P CB 0.276 31.782 31.700 -0.323 0.000 1.150 144 A N 3.032 125.868 122.820 0.025 0.000 2.444 144 A HA 0.367 4.686 4.320 -0.000 0.000 0.273 144 A C -2.138 175.507 177.584 0.103 0.000 1.136 144 A CA -1.186 50.963 52.037 0.186 0.000 0.799 144 A CB -0.453 18.764 19.000 0.361 0.000 1.081 144 A HN 0.072 nan 8.150 nan 0.000 0.509 145 P HA 0.616 nan 4.420 nan 0.000 0.220 145 P C -0.512 176.646 177.300 -0.237 0.000 1.828 145 P CA -0.018 63.032 63.100 -0.083 0.000 1.159 145 P CB 0.087 31.750 31.700 -0.063 0.000 1.758 146 L N -0.341 120.684 121.223 -0.329 0.000 3.479 146 L HA -0.067 4.273 4.340 -0.000 0.000 0.193 146 L C 0.573 177.082 176.870 -0.602 0.000 1.009 146 L CA -0.488 53.984 54.840 -0.613 0.000 1.067 146 L CB -0.582 40.876 42.059 -1.002 0.000 1.403 146 L HN 0.038 nan 8.230 nan 0.000 0.401 147 S N -0.307 114.989 115.700 -0.674 0.000 2.282 147 S HA 0.713 5.183 4.470 -0.000 0.000 0.184 147 S C -0.294 174.183 174.600 -0.204 0.000 1.310 147 S CA 0.004 57.932 58.200 -0.454 0.000 1.682 147 S CB 0.228 63.273 63.200 -0.259 0.000 0.641 147 S HN 0.393 nan 8.310 nan 0.000 0.404 148 L N -1.509 119.779 121.223 0.108 0.000 2.963 148 L HA 0.682 5.022 4.340 -0.000 0.000 0.273 148 L C -1.607 175.504 176.870 0.402 0.000 1.078 148 L CA -1.117 53.899 54.840 0.294 0.000 0.970 148 L CB 1.433 43.524 42.059 0.054 0.000 1.564 148 L HN 0.525 nan 8.230 nan 0.000 0.381 149 A N 0.698 123.686 122.820 0.281 0.000 2.319 149 A HA 0.768 5.088 4.320 -0.000 0.000 0.310 149 A C -0.827 176.692 177.584 -0.107 0.000 1.152 149 A CA -0.306 51.762 52.037 0.052 0.000 0.783 149 A CB 0.849 19.714 19.000 -0.224 0.000 1.184 149 A HN 0.429 nan 8.150 nan 0.000 0.474 150 L N 1.007 122.100 121.223 -0.217 0.000 2.598 150 L HA 0.573 4.913 4.340 -0.000 0.000 0.202 150 L C 0.666 177.478 176.870 -0.097 0.000 1.190 150 L CA 0.400 55.142 54.840 -0.163 0.000 0.869 150 L CB 0.208 42.104 42.059 -0.272 0.000 1.529 150 L HN 0.842 nan 8.230 nan 0.000 0.520 151 C N -3.064 116.230 119.300 -0.009 0.000 3.175 151 C HA 0.459 4.919 4.460 -0.000 0.000 0.375 151 C C -1.043 173.960 174.990 0.022 0.000 2.777 151 C CA -0.717 58.308 59.018 0.012 0.000 1.221 151 C CB 1.378 29.136 27.740 0.029 0.000 3.182 151 C HN 0.578 nan 8.230 nan 0.000 0.440 152 H N 0.507 119.613 119.070 0.059 0.000 2.970 152 H HA 0.637 5.193 4.556 -0.000 0.000 0.315 152 H C -0.083 175.238 175.328 -0.011 0.000 0.992 152 H CA 0.212 56.285 56.048 0.042 0.000 1.363 152 H CB 1.236 31.027 29.762 0.048 0.000 1.532 152 H HN 0.913 nan 8.280 nan 0.000 0.514 153 A N 3.261 126.143 122.820 0.102 0.000 2.366 153 A HA 0.631 4.951 4.320 -0.000 0.000 0.249 153 A C 0.157 177.738 177.584 -0.005 0.000 1.084 153 A CA 0.281 52.312 52.037 -0.009 0.000 0.794 153 A CB 0.520 19.462 19.000 -0.097 0.000 1.034 153 A HN 0.721 nan 8.150 nan 0.000 0.491 154 T N -1.035 113.504 114.554 -0.024 0.000 2.647 154 T HA 0.441 4.791 4.350 -0.000 0.000 0.302 154 T C -1.012 173.682 174.700 -0.010 0.000 1.389 154 T CA -0.221 61.864 62.100 -0.024 0.000 1.037 154 T CB 0.881 69.732 68.868 -0.029 0.000 1.755 154 T HN 0.787 nan 8.240 nan 0.000 0.467 155 V N 1.761 121.671 119.914 -0.007 0.000 2.637 155 V HA 0.332 4.452 4.120 -0.000 0.000 0.296 155 V C -0.234 175.862 176.094 0.003 0.000 1.118 155 V CA -0.450 61.853 62.300 0.005 0.000 1.230 155 V CB 0.930 32.754 31.823 0.002 0.000 1.360 155 V HN 0.704 nan 8.190 nan 0.000 0.620 156 Q N 1.845 121.648 119.800 0.005 0.000 2.307 156 Q HA 0.139 4.478 4.340 -0.000 0.000 0.261 156 Q C 0.669 176.674 176.000 0.008 0.000 1.051 156 Q CA 0.513 56.318 55.803 0.003 0.000 0.911 156 Q CB 0.364 29.103 28.738 0.002 0.000 1.227 156 Q HN 0.682 nan 8.270 nan 0.000 0.418 157 D N 3.027 123.430 120.400 0.005 0.000 3.077 157 D HA -0.250 4.390 4.640 -0.000 0.000 0.217 157 D C 0.015 176.321 176.300 0.010 0.000 1.162 157 D CA 1.707 55.710 54.000 0.005 0.000 0.943 157 D CB -0.456 40.347 40.800 0.006 0.000 1.122 157 D HN 0.997 nan 8.370 nan 0.000 0.413 158 D N -2.049 118.360 120.400 0.014 0.000 2.619 158 D HA -0.173 4.466 4.640 -0.000 0.000 0.181 158 D C 0.079 176.405 176.300 0.043 0.000 0.913 158 D CA 0.954 54.967 54.000 0.022 0.000 0.996 158 D CB -1.542 39.267 40.800 0.015 0.000 1.043 158 D HN 0.647 nan 8.370 nan 0.000 0.466 159 N N 0.561 119.286 118.700 0.042 0.000 2.221 159 N HA 0.182 4.921 4.740 -0.000 0.000 0.239 159 N C 1.109 176.667 175.510 0.079 0.000 1.328 159 N CA 0.536 53.626 53.050 0.066 0.000 0.878 159 N CB 0.538 39.052 38.487 0.046 0.000 1.083 159 N HN 0.180 nan 8.380 nan 0.000 0.471 160 I N 1.071 121.694 120.570 0.088 0.000 3.491 160 I HA 0.089 4.259 4.170 -0.000 0.000 0.332 160 I C -0.313 175.801 176.117 -0.004 0.000 1.565 160 I CA -0.361 60.961 61.300 0.036 0.000 1.050 160 I CB 0.130 38.140 38.000 0.017 0.000 1.348 160 I HN 0.302 nan 8.210 nan 0.000 0.506 161 V N 0.497 120.419 119.914 0.015 0.000 3.015 161 V HA -0.137 3.983 4.120 -0.000 0.000 0.268 161 V C -0.278 175.821 176.094 0.009 0.000 1.603 161 V CA 0.612 62.919 62.300 0.011 0.000 1.542 161 V CB -0.539 31.289 31.823 0.008 0.000 0.867 161 V HN 0.308 nan 8.190 nan 0.000 0.507 162 L N 4.514 125.746 121.223 0.014 0.000 2.354 162 L HA 0.931 5.271 4.340 -0.000 0.000 0.264 162 L C 0.229 177.120 176.870 0.034 0.000 1.008 162 L CA -0.140 54.716 54.840 0.027 0.000 0.819 162 L CB 2.564 44.627 42.059 0.007 0.000 1.339 162 L HN 1.089 nan 8.230 nan 0.000 0.420 163 T N -1.547 113.045 114.554 0.062 0.000 2.812 163 T HA 0.591 4.941 4.350 -0.000 0.000 0.294 163 T C -2.689 172.032 174.700 0.036 0.000 1.159 163 T CA -1.671 60.460 62.100 0.053 0.000 1.008 163 T CB 1.899 70.822 68.868 0.091 0.000 1.289 163 T HN 0.183 nan 8.240 nan 0.000 0.514 164 P HA 0.189 nan 4.420 nan 0.000 0.327 164 P C -0.706 176.655 177.300 0.101 0.000 1.414 164 P CA -0.156 62.929 63.100 -0.025 0.000 0.823 164 P CB 0.312 31.972 31.700 -0.067 0.000 1.899 165 W N -2.268 118.926 121.300 -0.176 0.000 3.338 165 W HA 0.353 5.013 4.660 -0.000 0.000 0.299 165 W C -1.943 174.518 176.519 -0.096 0.000 1.226 165 W CA 0.035 57.301 57.345 -0.130 0.000 1.183 165 W CB 0.559 29.932 29.460 -0.145 0.000 1.360 165 W HN 0.505 nan 8.180 nan 0.000 0.569 166 T N 0.099 114.102 114.554 -0.918 0.000 5.359 166 T HA 0.022 4.372 4.350 -0.000 0.000 0.329 166 T C -0.509 173.730 174.700 -0.769 0.000 0.903 166 T CA 0.017 61.453 62.100 -1.107 0.000 0.440 166 T CB -0.779 67.776 68.868 -0.521 0.000 0.520 166 T HN 0.682 nan 8.240 nan 0.000 0.239 167 E N 1.101 120.886 120.200 -0.691 0.000 2.476 167 E HA 0.664 5.014 4.350 -0.000 0.000 0.246 167 E C -0.574 176.048 176.600 0.037 0.000 0.872 167 E CA -0.682 55.606 56.400 -0.186 0.000 0.867 167 E CB 0.525 30.232 29.700 0.012 0.000 1.533 167 E HN 0.257 nan 8.360 nan 0.000 0.399 168 T N -0.934 113.660 114.554 0.067 0.000 2.867 168 T HA 0.499 4.849 4.350 -0.000 0.000 0.282 168 T C -0.185 174.514 174.700 -0.002 0.000 1.000 168 T CA -0.827 61.312 62.100 0.065 0.000 1.042 168 T CB 1.048 69.933 68.868 0.028 0.000 0.973 168 T HN 0.478 nan 8.240 nan 0.000 0.465 169 D N 1.662 121.990 120.400 -0.119 0.000 2.525 169 D HA 0.279 4.919 4.640 -0.000 0.000 0.249 169 D C 0.788 176.883 176.300 -0.342 0.000 1.072 169 D CA -0.918 52.797 54.000 -0.474 0.000 1.067 169 D CB 0.618 40.919 40.800 -0.832 0.000 1.282 169 D HN 0.361 nan 8.370 nan 0.000 0.587 170 F N 0.525 120.511 119.950 0.060 0.000 2.032 170 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 170 F C 2.113 177.935 175.800 0.038 0.000 1.125 170 F CA 1.334 59.364 58.000 0.050 0.000 1.202 170 F CB -1.245 37.785 39.000 0.050 0.000 0.958 170 F HN 0.181 nan 8.300 nan 0.000 0.491 171 R N -0.328 120.266 120.500 0.157 0.000 1.799 171 R HA 0.356 4.696 4.340 -0.000 0.000 0.119 171 R C -0.150 176.166 176.300 0.027 0.000 1.882 171 R CA 0.328 56.482 56.100 0.091 0.000 1.770 171 R CB -0.906 29.451 30.300 0.095 0.000 1.326 171 R HN -0.047 nan 8.270 nan 0.000 0.521 172 T N 1.036 115.599 114.554 0.015 0.000 3.029 172 T HA 0.366 4.716 4.350 -0.000 0.000 0.346 172 T C 0.527 175.212 174.700 -0.024 0.000 1.211 172 T CA -0.571 61.529 62.100 -0.001 0.000 1.009 172 T CB 1.107 69.978 68.868 0.006 0.000 1.084 172 T HN 0.564 nan 8.240 nan 0.000 0.536 173 G N 2.179 110.954 108.800 -0.041 0.000 2.679 173 G HA2 0.355 4.315 3.960 -0.000 0.000 0.185 173 G HA3 0.355 4.315 3.960 -0.000 0.000 0.185 173 G C 0.173 175.064 174.900 -0.015 0.000 1.656 173 G CA 0.505 45.566 45.100 -0.066 0.000 0.892 173 G HN 0.530 nan 8.290 nan 0.000 0.389 174 E N -2.450 117.796 120.200 0.077 0.000 1.793 174 E HA 0.417 4.767 4.350 -0.000 0.000 0.166 174 E C -1.267 175.489 176.600 0.260 0.000 1.568 174 E CA -0.629 55.851 56.400 0.133 0.000 0.994 174 E CB 0.700 30.471 29.700 0.118 0.000 1.898 174 E HN 0.143 nan 8.360 nan 0.000 0.595 175 K N 1.850 122.450 120.400 0.332 0.000 2.535 175 K HA 0.346 4.666 4.320 -0.000 0.000 0.251 175 K C -2.702 174.168 176.600 0.449 0.000 0.942 175 K CA -2.040 54.432 56.287 0.309 0.000 0.798 175 K CB 1.693 34.284 32.500 0.152 0.000 1.267 175 K HN 0.145 nan 8.250 nan 0.000 0.434 176 P HA -0.052 nan 4.420 nan 0.000 0.231 176 P C 0.526 177.956 177.300 0.216 0.000 1.210 176 P CA 0.036 63.329 63.100 0.322 0.000 1.332 176 P CB -0.674 30.940 31.700 -0.143 0.000 1.594 177 W N 1.566 122.815 121.300 -0.084 0.000 2.423 177 W HA 0.129 4.788 4.660 -0.000 0.000 0.447 177 W C -0.986 175.226 176.519 -0.512 0.000 0.711 177 W CA -0.860 56.279 57.345 -0.344 0.000 2.283 177 W CB -1.579 27.615 29.460 -0.443 0.000 0.914 177 W HN 0.262 nan 8.180 nan 0.000 0.641 178 W N -0.423 120.806 121.300 -0.118 0.000 4.481 178 W HA 0.392 5.052 4.660 -0.000 0.000 0.481 178 W C 1.266 177.744 176.519 -0.069 0.000 3.467 178 W CA -0.185 57.063 57.345 -0.162 0.000 1.143 178 W CB -1.657 27.615 29.460 -0.314 0.000 2.117 178 W HN -0.295 nan 8.180 nan 0.000 0.350 179 V N 0.000 120.040 119.914 0.211 0.000 2.409 179 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 179 V CA 0.000 62.352 62.300 0.086 0.000 1.235 179 V CB 0.000 31.851 31.823 0.046 0.000 1.184 179 V HN 0.000 nan 8.190 nan 0.000 0.556