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 2w3f_1_B DATA FIRST_RESID 63 DATA SEQUENCE DLEATLRAIV HSATSLVDAR YGAMEVHDRQ HRVLHFVYEG IDEETVRRIG DATA SEQUENCE HLPKGLGVIG LLIEDPKPLR LDDVSAHPAS IGFPPYHPPM RTFLGVPVRV DATA SEQUENCE RDESFGTLYL TDKTNGQPFS DDDEVLVQAL AAAAGIAVAN ARLY 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 63 D HA 0.000 nan 4.640 nan 0.000 0.175 63 D C 0.000 176.258 176.300 -0.070 0.000 2.045 63 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 63 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 64 L N 3.740 124.906 121.223 -0.095 0.000 2.017 64 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 64 L C 1.723 178.484 176.870 -0.181 0.000 1.073 64 L CA 1.956 56.701 54.840 -0.158 0.000 0.745 64 L CB -0.367 41.552 42.059 -0.233 0.000 0.894 64 L HN 0.626 nan 8.230 nan 0.000 0.432 65 E N -0.496 119.604 120.200 -0.166 0.000 2.110 65 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 65 E C 2.159 178.699 176.600 -0.100 0.000 0.988 65 E CA 0.991 57.312 56.400 -0.131 0.000 0.804 65 E CB -0.283 29.391 29.700 -0.043 0.000 0.745 65 E HN 0.665 nan 8.360 nan 0.000 0.458 66 A N 0.951 123.721 122.820 -0.083 0.000 1.908 66 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 66 A C 2.381 179.919 177.584 -0.077 0.000 1.181 66 A CA 1.979 53.970 52.037 -0.077 0.000 0.627 66 A CB -0.901 18.061 19.000 -0.062 0.000 0.818 66 A HN 0.178 nan 8.150 nan 0.000 0.445 67 T N 0.558 115.064 114.554 -0.079 0.000 2.708 67 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 67 T C 1.816 176.471 174.700 -0.074 0.000 1.037 67 T CA 1.506 63.564 62.100 -0.071 0.000 1.146 67 T CB -0.402 68.421 68.868 -0.074 0.000 0.865 67 T HN 0.382 nan 8.240 nan 0.000 0.435 68 L N 0.349 121.515 121.223 -0.096 0.000 2.083 68 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 68 L C 2.917 179.733 176.870 -0.089 0.000 1.083 68 L CA 1.333 56.117 54.840 -0.093 0.000 0.752 68 L CB -0.546 41.442 42.059 -0.118 0.000 0.899 68 L HN 0.171 nan 8.230 nan 0.000 0.433 69 R N 0.074 120.515 120.500 -0.098 0.000 2.096 69 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 69 R C 2.445 178.713 176.300 -0.052 0.000 1.127 69 R CA 1.316 57.355 56.100 -0.100 0.000 0.968 69 R CB -0.459 29.767 30.300 -0.122 0.000 0.861 69 R HN 0.357 nan 8.270 nan 0.000 0.440 70 A N 1.390 124.185 122.820 -0.043 0.000 1.902 70 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 70 A C 2.082 179.677 177.584 0.018 0.000 1.181 70 A CA 1.110 53.145 52.037 -0.003 0.000 0.623 70 A CB -0.311 18.677 19.000 -0.020 0.000 0.818 70 A HN 0.086 nan 8.150 nan 0.000 0.443 71 I N -0.127 120.432 120.570 -0.018 0.000 2.202 71 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 71 I C 2.537 178.633 176.117 -0.034 0.000 1.091 71 I CA 1.126 62.411 61.300 -0.025 0.000 1.368 71 I CB -1.293 36.687 38.000 -0.033 0.000 1.058 71 I HN 0.139 nan 8.210 nan 0.000 0.410 72 V N 0.646 120.531 119.914 -0.048 0.000 2.287 72 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 72 V C 2.601 178.678 176.094 -0.028 0.000 1.053 72 V CA 2.298 64.560 62.300 -0.064 0.000 1.027 72 V CB -1.114 30.646 31.823 -0.104 0.000 0.646 72 V HN 0.445 nan 8.190 nan 0.000 0.447 73 H N 0.420 119.442 119.070 -0.080 0.000 2.352 73 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 73 H C 2.446 177.745 175.328 -0.047 0.000 1.097 73 H CA 2.120 58.130 56.048 -0.064 0.000 1.311 73 H CB -0.192 29.532 29.762 -0.064 0.000 1.377 73 H HN 0.366 nan 8.280 nan 0.000 0.504 74 S N -0.336 115.300 115.700 -0.107 0.000 2.368 74 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 74 S C 2.386 176.903 174.600 -0.138 0.000 1.029 74 S CA 0.800 58.918 58.200 -0.136 0.000 0.988 74 S CB -0.520 62.653 63.200 -0.046 0.000 0.838 74 S HN 0.669 nan 8.310 nan 0.000 0.462 75 A N 1.357 124.115 122.820 -0.103 0.000 1.858 75 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 75 A C 2.345 179.877 177.584 -0.088 0.000 1.190 75 A CA 2.136 54.121 52.037 -0.086 0.000 0.617 75 A CB -1.437 17.512 19.000 -0.084 0.000 0.827 75 A HN 0.482 nan 8.150 nan 0.000 0.443 76 T N 0.636 115.125 114.554 -0.107 0.000 2.746 76 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 76 T C 2.358 176.991 174.700 -0.111 0.000 1.039 76 T CA 2.096 64.148 62.100 -0.079 0.000 1.142 76 T CB -0.475 68.353 68.868 -0.068 0.000 0.866 76 T HN 0.777 nan 8.240 nan 0.000 0.444 77 S N 1.758 117.317 115.700 -0.234 0.000 2.371 77 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 77 S C 2.122 176.648 174.600 -0.124 0.000 1.029 77 S CA 0.638 58.701 58.200 -0.228 0.000 0.978 77 S CB -0.762 62.185 63.200 -0.420 0.000 0.833 77 S HN 0.397 nan 8.310 nan 0.000 0.466 78 L N 1.007 122.164 121.223 -0.109 0.000 2.109 78 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 78 L C 2.556 179.414 176.870 -0.020 0.000 1.086 78 L CA 0.691 55.496 54.840 -0.058 0.000 0.760 78 L CB -0.462 41.566 42.059 -0.052 0.000 0.910 78 L HN 0.239 nan 8.230 nan 0.000 0.437 79 V N -1.360 118.556 119.914 0.003 0.000 2.871 79 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 79 V C 0.541 176.668 176.094 0.055 0.000 1.082 79 V CA 0.807 63.148 62.300 0.067 0.000 1.105 79 V CB -0.457 31.459 31.823 0.154 0.000 0.713 79 V HN 0.558 nan 8.190 nan 0.000 0.473 80 D N -0.023 120.387 120.400 0.017 0.000 2.800 80 D HA -0.133 4.507 4.640 -0.000 0.000 0.248 80 D C -0.113 176.193 176.300 0.010 0.000 1.091 80 D CA 0.805 54.800 54.000 -0.009 0.000 0.746 80 D CB -1.015 39.769 40.800 -0.026 0.000 1.062 80 D HN 0.568 nan 8.370 nan 0.000 0.431 81 A N 0.743 123.599 122.820 0.059 0.000 2.306 81 A HA 0.652 4.972 4.320 -0.000 0.000 0.330 81 A C 1.313 178.892 177.584 -0.008 0.000 1.146 81 A CA 0.011 52.112 52.037 0.107 0.000 0.827 81 A CB 1.178 20.346 19.000 0.280 0.000 1.178 81 A HN 0.280 nan 8.150 nan 0.000 0.490 82 R N -0.430 120.022 120.500 -0.079 0.000 2.090 82 R HA -0.002 4.338 4.340 -0.000 0.000 0.228 82 R C -0.791 175.235 176.300 -0.457 0.000 1.110 82 R CA 1.354 57.236 56.100 -0.362 0.000 0.973 82 R CB -0.085 29.849 30.300 -0.611 0.000 0.869 82 R HN 0.720 nan 8.270 nan 0.000 0.440 83 Y N -1.807 118.545 120.300 0.088 0.000 2.477 83 Y HA 0.618 5.168 4.550 0.000 0.000 0.347 83 Y C 0.202 176.129 175.900 0.045 0.000 0.981 83 Y CA -0.939 57.205 58.100 0.074 0.000 1.033 83 Y CB 2.386 40.902 38.460 0.094 0.000 1.245 83 Y HN -0.007 nan 8.280 nan 0.000 0.455 84 G N 0.330 109.223 108.800 0.154 0.000 2.659 84 G HA2 0.823 4.783 3.960 -0.000 0.000 0.296 84 G HA3 0.823 4.783 3.960 -0.000 0.000 0.296 84 G C -1.879 172.945 174.900 -0.127 0.000 1.369 84 G CA -0.783 44.307 45.100 -0.017 0.000 0.937 84 G HN 0.873 nan 8.290 nan 0.000 0.485 85 A N 1.100 123.695 122.820 -0.374 0.000 2.604 85 A HA 0.846 5.165 4.320 -0.000 0.000 0.295 85 A C -1.109 176.103 177.584 -0.621 0.000 1.067 85 A CA -0.569 51.115 52.037 -0.588 0.000 0.683 85 A CB 1.991 20.562 19.000 -0.715 0.000 1.281 85 A HN 1.086 nan 8.150 nan 0.000 0.407 86 M N 1.841 121.159 119.600 -0.470 0.000 2.326 86 M HA 0.553 5.033 4.480 -0.000 0.000 0.292 86 M C -1.445 174.867 176.300 0.019 0.000 1.081 86 M CA -0.383 54.825 55.300 -0.153 0.000 0.919 86 M CB 2.008 34.558 32.600 -0.085 0.000 1.634 86 M HN 0.917 nan 8.290 nan 0.000 0.451 87 E N 3.514 123.922 120.200 0.348 0.000 2.183 87 E HA 0.664 5.014 4.350 -0.000 0.000 0.271 87 E C -1.744 175.064 176.600 0.348 0.000 0.919 87 E CA -0.775 55.912 56.400 0.479 0.000 0.781 87 E CB 1.973 32.048 29.700 0.624 0.000 1.140 87 E HN 0.361 nan 8.360 nan 0.000 0.402 88 V N 4.126 124.231 119.914 0.318 0.000 2.604 88 V HA 0.464 4.584 4.120 -0.000 0.000 0.305 88 V C -0.349 175.885 176.094 0.233 0.000 1.043 88 V CA -0.740 61.688 62.300 0.213 0.000 0.888 88 V CB 1.277 33.238 31.823 0.230 0.000 0.995 88 V HN 0.903 nan 8.190 nan 0.000 0.429 89 H N 1.323 120.525 119.070 0.221 0.000 2.834 89 H HA 0.694 5.250 4.556 -0.000 0.000 0.369 89 H C -1.216 174.229 175.328 0.196 0.000 1.174 89 H CA -1.001 55.157 56.048 0.183 0.000 1.165 89 H CB 2.137 31.999 29.762 0.166 0.000 1.820 89 H HN 0.669 nan 8.280 nan 0.000 0.558 90 D N -0.057 120.524 120.400 0.301 0.000 2.478 90 D HA 0.135 4.774 4.640 -0.000 0.000 0.269 90 D C 0.973 177.473 176.300 0.333 0.000 1.232 90 D CA -0.857 53.285 54.000 0.237 0.000 1.059 90 D CB 1.178 42.063 40.800 0.141 0.000 1.104 90 D HN 0.547 nan 8.370 nan 0.000 0.566 91 R N -1.066 119.566 120.500 0.220 0.000 2.237 91 R HA -0.051 4.289 4.340 -0.000 0.000 0.219 91 R C 1.290 177.606 176.300 0.028 0.000 1.080 91 R CA 0.764 56.970 56.100 0.177 0.000 0.995 91 R CB -0.076 30.287 30.300 0.105 0.000 0.875 91 R HN 0.505 nan 8.270 nan 0.000 0.462 92 Q N -0.417 119.399 119.800 0.027 0.000 2.360 92 Q HA 0.004 4.343 4.340 -0.000 0.000 0.202 92 Q C -0.352 175.624 176.000 -0.040 0.000 0.915 92 Q CA 0.279 56.032 55.803 -0.083 0.000 0.943 92 Q CB 0.062 28.785 28.738 -0.025 0.000 1.064 92 Q HN 0.336 nan 8.270 nan 0.000 0.511 93 H N -0.619 118.487 119.070 0.060 0.000 3.132 93 H HA -0.110 4.445 4.556 -0.000 0.000 0.237 93 H C -0.591 174.752 175.328 0.024 0.000 1.189 93 H CA 0.709 56.744 56.048 -0.022 0.000 1.129 93 H CB -1.910 27.785 29.762 -0.111 0.000 1.225 93 H HN 0.346 nan 8.280 nan 0.000 0.323 94 R N 0.439 121.047 120.500 0.180 0.000 2.390 94 R HA 0.431 4.771 4.340 -0.000 0.000 0.291 94 R C 0.270 176.664 176.300 0.156 0.000 1.070 94 R CA -0.621 55.551 56.100 0.121 0.000 1.014 94 R CB 1.484 31.830 30.300 0.076 0.000 1.007 94 R HN -0.088 nan 8.270 nan 0.000 0.466 95 V N 5.457 125.444 119.914 0.120 0.000 2.479 95 V HA -0.016 4.104 4.120 -0.000 0.000 0.281 95 V C 1.311 177.451 176.094 0.077 0.000 1.031 95 V CA 0.438 62.825 62.300 0.146 0.000 1.038 95 V CB 0.755 32.659 31.823 0.135 0.000 0.981 95 V HN 0.733 nan 8.190 nan 0.000 0.478 96 L N 4.419 125.675 121.223 0.056 0.000 2.357 96 L HA 0.309 4.649 4.340 -0.000 0.000 0.211 96 L C 0.208 176.805 176.870 -0.455 0.000 1.075 96 L CA 0.443 55.173 54.840 -0.183 0.000 0.830 96 L CB 0.106 42.076 42.059 -0.148 0.000 0.996 96 L HN 0.690 nan 8.230 nan 0.000 0.467 97 H N -1.822 117.343 119.070 0.158 0.000 3.029 97 H HA 0.417 4.973 4.556 -0.000 0.000 0.358 97 H C -1.717 173.775 175.328 0.272 0.000 1.129 97 H CA -0.472 55.674 56.048 0.162 0.000 1.230 97 H CB 2.331 32.146 29.762 0.089 0.000 1.827 97 H HN -0.169 nan 8.280 nan 0.000 0.530 98 F N 3.855 123.947 119.950 0.237 0.000 2.617 98 F HA 0.537 5.064 4.527 -0.000 0.000 0.325 98 F C -1.437 174.513 175.800 0.251 0.000 1.179 98 F CA -0.714 57.423 58.000 0.228 0.000 0.965 98 F CB 1.058 40.186 39.000 0.213 0.000 1.232 98 F HN 0.402 nan 8.300 nan 0.000 0.461 99 V N 3.909 123.577 119.914 -0.410 0.000 2.914 99 V HA 0.870 4.990 4.120 -0.000 0.000 0.314 99 V C -1.640 174.182 176.094 -0.454 0.000 1.084 99 V CA -0.963 61.156 62.300 -0.301 0.000 0.963 99 V CB 1.558 33.260 31.823 -0.201 0.000 1.025 99 V HN 0.877 nan 8.190 nan 0.000 0.432 100 Y N 0.318 120.403 120.300 -0.359 0.000 2.677 100 Y HA 0.872 5.421 4.550 -0.000 0.000 0.334 100 Y C -0.934 174.903 175.900 -0.105 0.000 1.196 100 Y CA -0.813 57.110 58.100 -0.296 0.000 1.059 100 Y CB 1.414 39.725 38.460 -0.248 0.000 1.315 100 Y HN 1.026 nan 8.280 nan 0.000 0.455 101 E N 0.435 120.685 120.200 0.082 0.000 2.390 101 E HA 0.637 4.987 4.350 -0.000 0.000 0.277 101 E C 0.046 176.772 176.600 0.209 0.000 0.939 101 E CA -1.032 55.418 56.400 0.083 0.000 0.769 101 E CB 1.803 31.512 29.700 0.015 0.000 1.251 101 E HN 1.640 nan 8.360 nan 0.000 0.450 102 G N 1.863 110.775 108.800 0.187 0.000 2.255 102 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.196 102 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.196 102 G C -0.123 174.954 174.900 0.295 0.000 0.998 102 G CA -0.075 45.135 45.100 0.183 0.000 0.656 102 G HN 0.474 nan 8.290 nan 0.000 0.490 103 I N 3.219 123.978 120.570 0.314 0.000 2.418 103 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 103 I C -0.175 176.055 176.117 0.188 0.000 1.008 103 I CA -1.040 60.399 61.300 0.232 0.000 1.104 103 I CB 1.532 39.595 38.000 0.105 0.000 1.264 103 I HN 0.307 nan 8.210 nan 0.000 0.438 104 D N 6.144 126.616 120.400 0.120 0.000 2.400 104 D HA -0.032 4.608 4.640 -0.000 0.000 0.238 104 D C 0.462 176.818 176.300 0.093 0.000 1.157 104 D CA -0.197 53.858 54.000 0.091 0.000 0.889 104 D CB 1.627 42.461 40.800 0.057 0.000 1.199 104 D HN 0.543 nan 8.370 nan 0.000 0.436 105 E N 0.552 120.804 120.200 0.088 0.000 2.265 105 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 105 E C 1.533 178.159 176.600 0.043 0.000 0.996 105 E CA 0.851 57.302 56.400 0.085 0.000 0.832 105 E CB 0.174 29.919 29.700 0.075 0.000 0.756 105 E HN 0.568 nan 8.360 nan 0.000 0.491 106 E N -0.202 120.014 120.200 0.027 0.000 2.072 106 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 106 E C 2.036 178.627 176.600 -0.014 0.000 0.985 106 E CA 1.241 57.642 56.400 0.002 0.000 0.801 106 E CB -0.002 29.699 29.700 0.002 0.000 0.750 106 E HN 0.161 nan 8.360 nan 0.000 0.452 107 T N 1.095 115.649 114.554 -0.000 0.000 2.777 107 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 107 T C 2.160 176.838 174.700 -0.037 0.000 1.040 107 T CA 0.889 62.980 62.100 -0.014 0.000 1.141 107 T CB -0.214 68.655 68.868 0.000 0.000 0.868 107 T HN -0.034 nan 8.240 nan 0.000 0.444 108 V N 1.280 121.182 119.914 -0.020 0.000 2.332 108 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 108 V C 2.637 178.709 176.094 -0.036 0.000 1.055 108 V CA 1.760 64.037 62.300 -0.038 0.000 1.038 108 V CB -0.552 31.291 31.823 0.033 0.000 0.651 108 V HN 0.294 nan 8.190 nan 0.000 0.450 109 R N -0.490 119.995 120.500 -0.025 0.000 2.092 109 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 109 R C 2.542 178.789 176.300 -0.089 0.000 1.119 109 R CA 1.272 57.349 56.100 -0.038 0.000 0.970 109 R CB -0.198 30.085 30.300 -0.028 0.000 0.864 109 R HN 0.475 nan 8.270 nan 0.000 0.440 110 R N -0.148 120.271 120.500 -0.135 0.000 2.075 110 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 110 R C 2.230 178.418 176.300 -0.186 0.000 1.126 110 R CA 1.522 57.454 56.100 -0.280 0.000 0.963 110 R CB -0.376 29.696 30.300 -0.380 0.000 0.858 110 R HN 0.248 nan 8.270 nan 0.000 0.435 111 I N 0.029 120.568 120.570 -0.052 0.000 2.286 111 I HA -0.183 3.986 4.170 -0.000 0.000 0.248 111 I C 1.725 177.819 176.117 -0.039 0.000 1.115 111 I CA 1.332 62.641 61.300 0.015 0.000 1.392 111 I CB -0.536 37.445 38.000 -0.031 0.000 1.065 111 I HN 0.458 nan 8.210 nan 0.000 0.418 112 G N 0.540 109.306 108.800 -0.056 0.000 2.669 112 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.250 112 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.250 112 G C 0.068 174.951 174.900 -0.028 0.000 1.247 112 G CA 0.244 45.324 45.100 -0.033 0.000 0.958 112 G HN 0.712 nan 8.290 nan 0.000 0.559 113 H N 1.622 120.688 119.070 -0.006 0.000 2.815 113 H HA 0.652 5.208 4.556 -0.000 0.000 0.350 113 H C 0.999 176.288 175.328 -0.064 0.000 1.080 113 H CA -0.315 55.719 56.048 -0.023 0.000 1.433 113 H CB 0.244 29.995 29.762 -0.017 0.000 1.432 113 H HN 0.639 nan 8.280 nan 0.000 0.592 114 L N 3.729 125.001 121.223 0.082 0.000 2.476 114 L HA 0.205 4.544 4.340 -0.000 0.000 0.264 114 L C -1.729 175.079 176.870 -0.103 0.000 1.224 114 L CA -1.940 52.824 54.840 -0.127 0.000 0.821 114 L CB -0.012 41.985 42.059 -0.104 0.000 1.101 114 L HN 0.631 nan 8.230 nan 0.000 0.488 115 P HA 0.024 nan 4.420 nan 0.000 0.267 115 P C -0.499 176.741 177.300 -0.099 0.000 1.200 115 P CA 0.146 63.103 63.100 -0.239 0.000 0.772 115 P CB 0.439 31.917 31.700 -0.370 0.000 0.855 116 K N 1.354 121.759 120.400 0.008 0.000 2.374 116 K HA 0.226 4.546 4.320 -0.000 0.000 0.196 116 K C 0.846 177.446 176.600 -0.000 0.000 1.023 116 K CA 0.430 56.718 56.287 0.001 0.000 1.103 116 K CB 0.015 32.509 32.500 -0.010 0.000 0.848 116 K HN 0.805 nan 8.250 nan 0.000 0.528 117 G N 1.973 110.770 108.800 -0.005 0.000 2.255 117 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.239 117 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.239 117 G C -0.156 174.701 174.900 -0.072 0.000 1.083 117 G CA -0.227 44.859 45.100 -0.023 0.000 0.826 117 G HN 0.084 nan 8.290 nan 0.000 0.493 118 L N -0.728 120.454 121.223 -0.068 0.000 2.578 118 L HA 0.833 5.173 4.340 -0.000 0.000 0.259 118 L C 1.838 178.629 176.870 -0.132 0.000 1.082 118 L CA -0.358 54.430 54.840 -0.087 0.000 0.843 118 L CB 0.414 42.437 42.059 -0.061 0.000 1.535 118 L HN 1.133 nan 8.230 nan 0.000 0.510 119 G N -0.251 108.465 108.800 -0.139 0.000 2.566 119 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.280 119 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.280 119 G C 0.764 175.524 174.900 -0.233 0.000 1.225 119 G CA 0.112 45.100 45.100 -0.186 0.000 0.966 119 G HN 0.414 nan 8.290 nan 0.000 0.560 120 V N 1.160 120.870 119.914 -0.340 0.000 2.380 120 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 120 V C 2.944 178.800 176.094 -0.396 0.000 1.063 120 V CA 2.384 64.393 62.300 -0.485 0.000 1.055 120 V CB -0.642 30.729 31.823 -0.753 0.000 0.657 120 V HN 0.558 nan 8.190 nan 0.000 0.455 121 I N 1.042 121.406 120.570 -0.342 0.000 2.226 121 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 121 I C 2.696 178.692 176.117 -0.202 0.000 1.100 121 I CA 1.849 62.982 61.300 -0.278 0.000 1.374 121 I CB -2.086 35.742 38.000 -0.286 0.000 1.057 121 I HN 0.371 nan 8.210 nan 0.000 0.413 122 G N 1.304 109.991 108.800 -0.188 0.000 2.469 122 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 122 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 122 G C 1.847 176.647 174.900 -0.166 0.000 1.150 122 G CA 0.588 45.584 45.100 -0.175 0.000 0.763 122 G HN 0.342 nan 8.290 nan 0.000 0.561 123 L N -0.049 121.080 121.223 -0.155 0.000 2.013 123 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 123 L C 2.907 179.713 176.870 -0.107 0.000 1.073 123 L CA 1.347 56.116 54.840 -0.119 0.000 0.753 123 L CB -0.220 41.751 42.059 -0.146 0.000 0.890 123 L HN 0.249 nan 8.230 nan 0.000 0.432 124 L N -0.654 120.497 121.223 -0.121 0.000 2.141 124 L HA -0.228 4.111 4.340 -0.000 0.000 0.209 124 L C 2.457 179.285 176.870 -0.071 0.000 1.094 124 L CA 0.978 55.777 54.840 -0.068 0.000 0.763 124 L CB -0.322 41.718 42.059 -0.033 0.000 0.908 124 L HN 0.301 nan 8.230 nan 0.000 0.437 125 I N -0.190 120.285 120.570 -0.159 0.000 2.252 125 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 125 I C 2.364 178.303 176.117 -0.296 0.000 1.102 125 I CA 1.327 62.443 61.300 -0.307 0.000 1.385 125 I CB -0.183 37.427 38.000 -0.650 0.000 1.064 125 I HN 0.259 nan 8.210 nan 0.000 0.414 126 E N -0.063 120.012 120.200 -0.209 0.000 2.072 126 E HA -0.189 4.160 4.350 -0.000 0.000 0.191 126 E C 0.365 176.961 176.600 -0.006 0.000 0.985 126 E CA 0.909 57.278 56.400 -0.051 0.000 0.801 126 E CB 0.138 29.828 29.700 -0.017 0.000 0.750 126 E HN 0.208 nan 8.360 nan 0.000 0.452 127 D N 0.134 120.519 120.400 -0.024 0.000 2.400 127 D HA 0.120 4.759 4.640 -0.000 0.000 0.272 127 D C -2.691 173.608 176.300 -0.002 0.000 1.220 127 D CA -2.420 51.578 54.000 -0.003 0.000 0.897 127 D CB 0.818 41.619 40.800 0.001 0.000 1.134 127 D HN -0.164 nan 8.370 nan 0.000 0.507 128 P HA 0.154 nan 4.420 nan 0.000 0.269 128 P C -0.700 176.605 177.300 0.010 0.000 1.252 128 P CA -0.022 63.084 63.100 0.011 0.000 0.780 128 P CB 0.279 31.987 31.700 0.013 0.000 0.829 129 K N 2.825 123.234 120.400 0.016 0.000 2.607 129 K HA 0.571 4.891 4.320 -0.000 0.000 0.287 129 K C -3.465 173.151 176.600 0.028 0.000 0.996 129 K CA -2.341 53.957 56.287 0.018 0.000 0.876 129 K CB 0.457 32.968 32.500 0.018 0.000 1.496 129 K HN -0.035 nan 8.250 nan 0.000 0.415 130 P HA 0.211 nan 4.420 nan 0.000 0.271 130 P C -1.290 176.042 177.300 0.053 0.000 1.218 130 P CA -0.496 62.619 63.100 0.026 0.000 0.780 130 P CB 0.430 32.138 31.700 0.013 0.000 0.901 131 L N 3.039 124.310 121.223 0.080 0.000 2.470 131 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 131 L C -0.859 176.123 176.870 0.187 0.000 0.964 131 L CA -0.422 54.506 54.840 0.147 0.000 0.839 131 L CB 1.734 43.908 42.059 0.193 0.000 1.276 131 L HN 0.247 nan 8.230 nan 0.000 0.403 132 R N 5.010 125.620 120.500 0.182 0.000 2.562 132 R HA 0.849 5.189 4.340 -0.000 0.000 0.298 132 R C -1.508 174.960 176.300 0.279 0.000 0.961 132 R CA -0.760 55.478 56.100 0.230 0.000 0.881 132 R CB 1.903 32.310 30.300 0.178 0.000 1.159 132 R HN 0.575 nan 8.270 nan 0.000 0.450 133 L N 1.703 123.147 121.223 0.369 0.000 2.408 133 L HA 0.330 4.670 4.340 -0.000 0.000 0.268 133 L C 0.153 177.187 176.870 0.273 0.000 0.986 133 L CA -0.812 54.196 54.840 0.280 0.000 0.820 133 L CB 2.221 44.412 42.059 0.220 0.000 1.303 133 L HN 0.540 nan 8.230 nan 0.000 0.411 134 D N 0.437 120.949 120.400 0.186 0.000 2.178 134 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 134 D C 0.138 176.530 176.300 0.153 0.000 0.974 134 D CA 1.586 55.676 54.000 0.150 0.000 0.841 134 D CB 0.273 41.132 40.800 0.099 0.000 0.953 134 D HN 0.441 nan 8.370 nan 0.000 0.478 135 D N -0.492 119.994 120.400 0.143 0.000 2.375 135 D HA 0.020 4.660 4.640 -0.000 0.000 0.241 135 D C 0.720 177.076 176.300 0.094 0.000 1.361 135 D CA -0.405 53.668 54.000 0.123 0.000 0.995 135 D CB 1.281 42.131 40.800 0.084 0.000 1.312 135 D HN -0.230 nan 8.370 nan 0.000 0.576 136 V N 3.529 123.504 119.914 0.102 0.000 2.392 136 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 136 V C 2.003 178.034 176.094 -0.106 0.000 1.059 136 V CA 3.025 65.302 62.300 -0.039 0.000 1.051 136 V CB -0.271 31.522 31.823 -0.050 0.000 0.658 136 V HN 0.673 nan 8.190 nan 0.000 0.455 137 S N -0.011 115.643 115.700 -0.076 0.000 2.515 137 S HA 0.065 4.535 4.470 -0.000 0.000 0.231 137 S C 1.858 176.416 174.600 -0.070 0.000 0.987 137 S CA 1.021 59.142 58.200 -0.132 0.000 0.936 137 S CB -0.233 62.908 63.200 -0.099 0.000 0.766 137 S HN 0.769 nan 8.310 nan 0.000 0.528 138 A N 0.899 123.708 122.820 -0.019 0.000 2.123 138 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 138 A C 1.085 178.662 177.584 -0.011 0.000 1.152 138 A CA 0.044 52.075 52.037 -0.011 0.000 0.728 138 A CB -0.723 18.281 19.000 0.008 0.000 0.814 138 A HN 0.709 nan 8.150 nan 0.000 0.464 139 H N 0.581 119.592 119.070 -0.098 0.000 2.897 139 H HA 0.087 4.643 4.556 -0.000 0.000 0.347 139 H C -1.693 173.571 175.328 -0.107 0.000 1.068 139 H CA -1.047 54.939 56.048 -0.104 0.000 1.426 139 H CB 1.100 30.773 29.762 -0.149 0.000 1.410 139 H HN 0.017 nan 8.280 nan 0.000 0.597 140 P HA -0.108 nan 4.420 nan 0.000 0.219 140 P C 0.736 178.035 177.300 -0.000 0.000 1.146 140 P CA 1.731 64.738 63.100 -0.155 0.000 0.808 140 P CB 0.160 31.715 31.700 -0.241 0.000 0.779 141 A N -1.053 121.910 122.820 0.239 0.000 2.218 141 A HA 0.075 4.394 4.320 -0.000 0.000 0.209 141 A C 1.259 178.828 177.584 -0.026 0.000 1.168 141 A CA 0.098 52.197 52.037 0.104 0.000 0.804 141 A CB -0.897 18.160 19.000 0.094 0.000 0.834 141 A HN 0.199 nan 8.150 nan 0.000 0.482 142 S N -0.266 115.415 115.700 -0.032 0.000 2.544 142 S HA 0.137 4.606 4.470 -0.000 0.000 0.290 142 S C 0.868 175.362 174.600 -0.175 0.000 1.276 142 S CA 0.004 58.106 58.200 -0.164 0.000 1.075 142 S CB 0.101 63.198 63.200 -0.171 0.000 0.849 142 S HN 0.408 nan 8.310 nan 0.000 0.494 143 I N 4.742 125.178 120.570 -0.223 0.000 3.462 143 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 143 I C 0.889 176.873 176.117 -0.223 0.000 1.236 143 I CA 1.166 62.354 61.300 -0.186 0.000 1.418 143 I CB -0.186 37.723 38.000 -0.151 0.000 1.102 143 I HN 1.024 nan 8.210 nan 0.000 0.441 144 G N 0.112 108.695 108.800 -0.362 0.000 2.675 144 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 144 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 144 G C -0.607 174.031 174.900 -0.436 0.000 1.215 144 G CA -0.780 44.067 45.100 -0.422 0.000 0.777 144 G HN 0.029 nan 8.290 nan 0.000 0.638 145 F N 2.074 121.896 119.950 -0.212 0.000 2.382 145 F HA 0.563 5.090 4.527 -0.000 0.000 0.331 145 F C -0.394 175.287 175.800 -0.197 0.000 1.121 145 F CA -1.474 56.325 58.000 -0.334 0.000 1.183 145 F CB 0.305 39.041 39.000 -0.439 0.000 1.207 145 F HN 0.452 nan 8.300 nan 0.000 0.555 146 P HA 0.217 nan 4.420 nan 0.000 0.274 146 P C -2.714 174.619 177.300 0.054 0.000 1.246 146 P CA -1.309 61.808 63.100 0.029 0.000 0.795 146 P CB -0.186 31.516 31.700 0.004 0.000 1.006 147 P HA -0.064 nan 4.420 nan 0.000 0.266 147 P C -0.292 176.992 177.300 -0.027 0.000 1.193 147 P CA 0.559 63.561 63.100 -0.163 0.000 0.770 147 P CB -0.235 31.319 31.700 -0.243 0.000 0.836 148 Y N -2.897 117.423 120.300 0.033 0.000 4.784 148 Y HA -0.311 4.239 4.550 -0.000 0.000 0.278 148 Y C 1.192 177.092 175.900 -0.000 0.000 0.980 148 Y CA 0.886 58.993 58.100 0.011 0.000 1.845 148 Y CB -2.242 36.214 38.460 -0.006 0.000 1.177 148 Y HN 0.535 nan 8.280 nan 0.000 0.460 149 H N 4.157 123.232 119.070 0.009 0.000 2.848 149 H HA 0.140 4.695 4.556 -0.000 0.000 0.341 149 H C -2.153 173.047 175.328 -0.214 0.000 1.060 149 H CA -0.990 54.984 56.048 -0.124 0.000 1.444 149 H CB 0.947 30.622 29.762 -0.145 0.000 1.446 149 H HN -0.019 nan 8.280 nan 0.000 0.583 150 P HA 0.071 nan 4.420 nan 0.000 0.267 150 P C -2.548 174.606 177.300 -0.243 0.000 1.200 150 P CA -0.936 62.043 63.100 -0.201 0.000 0.772 150 P CB -0.211 31.311 31.700 -0.297 0.000 0.855 151 P HA 0.174 nan 4.420 nan 0.000 0.268 151 P C -0.531 176.711 177.300 -0.097 0.000 1.205 151 P CA 0.715 63.760 63.100 -0.092 0.000 0.771 151 P CB 0.355 32.079 31.700 0.040 0.000 0.858 152 M N 2.151 121.723 119.600 -0.047 0.000 2.378 152 M HA 0.411 4.890 4.480 -0.000 0.000 0.289 152 M C 0.748 177.246 176.300 0.329 0.000 1.136 152 M CA -0.521 54.871 55.300 0.154 0.000 0.917 152 M CB 3.661 36.323 32.600 0.103 0.000 1.669 152 M HN 0.281 nan 8.290 nan 0.000 0.461 153 R N 0.513 121.189 120.500 0.294 0.000 2.207 153 R HA 0.271 4.610 4.340 -0.000 0.000 0.184 153 R C 0.241 176.719 176.300 0.296 0.000 1.280 153 R CA 0.763 57.017 56.100 0.257 0.000 1.166 153 R CB 0.295 30.702 30.300 0.177 0.000 1.116 153 R HN 0.820 nan 8.270 nan 0.000 0.494 154 T N -0.869 113.862 114.554 0.295 0.000 2.913 154 T HA 0.365 4.715 4.350 -0.000 0.000 0.297 154 T C -0.414 174.675 174.700 0.648 0.000 1.029 154 T CA -0.402 61.917 62.100 0.366 0.000 1.104 154 T CB 1.140 70.104 68.868 0.160 0.000 0.964 154 T HN 0.186 nan 8.240 nan 0.000 0.532 155 F N 2.596 122.838 119.950 0.487 0.000 2.581 155 F HA 0.658 5.185 4.527 -0.000 0.000 0.311 155 F C -2.048 173.794 175.800 0.071 0.000 1.113 155 F CA -1.585 56.595 58.000 0.300 0.000 0.935 155 F CB 1.899 41.003 39.000 0.173 0.000 1.232 155 F HN 0.734 nan 8.300 nan 0.000 0.445 156 L N 5.255 125.793 121.223 -1.142 0.000 2.438 156 L HA 0.939 5.279 4.340 -0.000 0.000 0.270 156 L C -1.191 174.977 176.870 -1.169 0.000 0.972 156 L CA -0.151 54.065 54.840 -1.040 0.000 0.831 156 L CB 1.956 43.340 42.059 -1.124 0.000 1.273 156 L HN 0.775 nan 8.230 nan 0.000 0.405 157 G N 3.886 112.229 108.800 -0.762 0.000 2.662 157 G HA2 0.673 4.632 3.960 -0.000 0.000 0.302 157 G HA3 0.673 4.632 3.960 -0.000 0.000 0.302 157 G C -1.636 173.213 174.900 -0.085 0.000 1.389 157 G CA -0.207 44.686 45.100 -0.344 0.000 0.998 157 G HN 1.178 nan 8.290 nan 0.000 0.502 158 V N -0.489 119.410 119.914 -0.025 0.000 2.925 158 V HA 0.889 5.008 4.120 -0.000 0.000 0.311 158 V C -2.746 173.374 176.094 0.043 0.000 1.104 158 V CA -2.747 59.555 62.300 0.002 0.000 0.954 158 V CB 2.599 34.408 31.823 -0.023 0.000 1.022 158 V HN 0.621 nan 8.190 nan 0.000 0.427 159 P HA 0.255 nan 4.420 nan 0.000 0.271 159 P C -0.557 176.769 177.300 0.043 0.000 1.218 159 P CA -0.024 63.105 63.100 0.047 0.000 0.780 159 P CB 1.411 33.122 31.700 0.019 0.000 0.901 160 V N 4.795 124.748 119.914 0.066 0.000 2.318 160 V HA 0.406 4.526 4.120 -0.000 0.000 0.271 160 V C 0.782 176.921 176.094 0.075 0.000 1.030 160 V CA -0.052 62.298 62.300 0.085 0.000 0.844 160 V CB -0.050 31.845 31.823 0.119 0.000 1.015 160 V HN 0.718 nan 8.190 nan 0.000 0.460 161 R N 3.883 124.405 120.500 0.037 0.000 2.734 161 R HA 0.889 5.229 4.340 -0.000 0.000 0.271 161 R C -1.445 174.843 176.300 -0.020 0.000 1.021 161 R CA -0.825 55.209 56.100 -0.109 0.000 0.893 161 R CB 2.202 32.413 30.300 -0.149 0.000 1.244 161 R HN 0.370 nan 8.270 nan 0.000 0.464 162 V N -1.698 118.162 119.914 -0.091 0.000 3.181 162 V HA 0.528 4.647 4.120 -0.000 0.000 0.314 162 V C 1.293 177.355 176.094 -0.053 0.000 1.173 162 V CA -1.111 61.189 62.300 -0.001 0.000 1.052 162 V CB 1.843 33.729 31.823 0.104 0.000 1.123 162 V HN 0.945 nan 8.190 nan 0.000 0.454 163 R N -0.492 119.999 120.500 -0.015 0.000 2.103 163 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 163 R C 1.652 177.929 176.300 -0.039 0.000 1.142 163 R CA 2.561 58.648 56.100 -0.022 0.000 0.960 163 R CB -0.269 30.030 30.300 -0.003 0.000 0.858 163 R HN 0.928 nan 8.270 nan 0.000 0.439 164 D N -0.447 119.934 120.400 -0.031 0.000 2.224 164 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 164 D C 0.108 176.358 176.300 -0.083 0.000 0.965 164 D CA 0.983 54.965 54.000 -0.029 0.000 0.852 164 D CB 0.288 41.098 40.800 0.017 0.000 0.947 164 D HN 0.329 nan 8.370 nan 0.000 0.494 165 E N -0.960 119.118 120.200 -0.204 0.000 2.388 165 E HA 0.205 4.555 4.350 -0.000 0.000 0.282 165 E C -1.742 174.422 176.600 -0.728 0.000 1.026 165 E CA -0.312 55.865 56.400 -0.372 0.000 0.820 165 E CB 1.575 31.080 29.700 -0.326 0.000 1.226 165 E HN -0.185 nan 8.360 nan 0.000 0.432 166 S N 2.519 117.894 115.700 -0.543 0.000 2.475 166 S HA 0.524 4.994 4.470 -0.000 0.000 0.298 166 S C -0.428 173.879 174.600 -0.488 0.000 1.119 166 S CA -0.391 57.511 58.200 -0.496 0.000 1.085 166 S CB 0.376 63.479 63.200 -0.162 0.000 1.028 166 S HN 0.455 nan 8.310 nan 0.000 0.489 167 F N 2.491 122.389 119.950 -0.086 0.000 2.752 167 F HA 0.510 5.037 4.527 -0.001 0.000 0.310 167 F C 1.286 176.765 175.800 -0.534 0.000 1.097 167 F CA 0.112 57.951 58.000 -0.269 0.000 1.238 167 F CB 0.508 39.428 39.000 -0.134 0.000 1.061 167 F HN 0.711 nan 8.300 nan 0.000 0.591 168 G N -0.752 108.020 108.800 -0.047 0.000 2.489 168 G HA2 0.508 4.467 3.960 -0.000 0.000 0.305 168 G HA3 0.508 4.467 3.960 -0.000 0.000 0.305 168 G C -1.550 173.471 174.900 0.202 0.000 1.311 168 G CA -0.640 44.520 45.100 0.099 0.000 0.813 168 G HN -0.198 nan 8.290 nan 0.000 0.480 169 T N 0.225 114.935 114.554 0.261 0.000 3.032 169 T HA 0.509 4.859 4.350 -0.000 0.000 0.312 169 T C -1.398 173.502 174.700 0.333 0.000 1.078 169 T CA -0.363 61.900 62.100 0.271 0.000 1.028 169 T CB 1.802 70.839 68.868 0.281 0.000 1.091 169 T HN 0.739 nan 8.240 nan 0.000 0.457 170 L N 5.070 126.423 121.223 0.216 0.000 2.282 170 L HA 0.766 5.106 4.340 -0.000 0.000 0.288 170 L C -1.430 175.524 176.870 0.140 0.000 1.033 170 L CA -0.468 54.439 54.840 0.112 0.000 0.807 170 L CB 0.108 42.174 42.059 0.012 0.000 1.209 170 L HN 0.712 nan 8.230 nan 0.000 0.423 171 Y N 3.535 123.776 120.300 -0.098 0.000 2.562 171 Y HA 0.828 5.377 4.550 -0.000 0.000 0.345 171 Y C -1.662 174.103 175.900 -0.226 0.000 1.045 171 Y CA -1.817 56.128 58.100 -0.259 0.000 1.028 171 Y CB 1.053 39.391 38.460 -0.204 0.000 1.297 171 Y HN 0.442 nan 8.280 nan 0.000 0.463 172 L N 2.333 123.383 121.223 -0.288 0.000 2.371 172 L HA 0.879 5.218 4.340 -0.000 0.000 0.262 172 L C -0.569 176.297 176.870 -0.007 0.000 1.006 172 L CA -0.966 53.775 54.840 -0.165 0.000 0.818 172 L CB 2.910 44.792 42.059 -0.294 0.000 1.354 172 L HN 0.991 nan 8.230 nan 0.000 0.415 173 T N -3.546 111.224 114.554 0.359 0.000 2.906 173 T HA 0.495 4.845 4.350 -0.000 0.000 0.295 173 T C -0.886 174.148 174.700 0.556 0.000 1.075 173 T CA -0.663 61.776 62.100 0.565 0.000 1.005 173 T CB 1.892 71.082 68.868 0.537 0.000 1.136 173 T HN 0.572 nan 8.240 nan 0.000 0.498 174 D N 0.398 121.058 120.400 0.434 0.000 2.956 174 D HA -0.123 4.517 4.640 -0.000 0.000 0.240 174 D C -0.105 176.219 176.300 0.040 0.000 1.141 174 D CA 0.785 54.907 54.000 0.203 0.000 0.820 174 D CB -0.667 40.289 40.800 0.261 0.000 0.988 174 D HN 0.833 nan 8.370 nan 0.000 0.417 175 K N 0.427 120.701 120.400 -0.211 0.000 2.524 175 K HA 0.077 4.397 4.320 -0.000 0.000 0.279 175 K C 0.156 176.656 176.600 -0.167 0.000 0.993 175 K CA 0.207 56.303 56.287 -0.318 0.000 1.030 175 K CB 0.476 32.513 32.500 -0.772 0.000 0.891 175 K HN 0.085 nan 8.250 nan 0.000 0.488 176 T N 4.384 118.872 114.554 -0.111 0.000 2.939 176 T HA -0.072 4.277 4.350 -0.000 0.000 0.312 176 T C 0.458 175.112 174.700 -0.078 0.000 1.064 176 T CA 1.097 63.149 62.100 -0.080 0.000 1.136 176 T CB -0.120 68.709 68.868 -0.064 0.000 1.035 176 T HN 0.960 nan 8.240 nan 0.000 0.538 177 N N 0.374 119.041 118.700 -0.055 0.000 2.900 177 N HA -0.248 4.492 4.740 -0.000 0.000 0.240 177 N C 0.864 176.346 175.510 -0.047 0.000 0.953 177 N CA 0.751 53.774 53.050 -0.044 0.000 0.950 177 N CB -1.225 37.237 38.487 -0.042 0.000 1.102 177 N HN 1.146 nan 8.380 nan 0.000 0.593 178 G N -0.948 107.816 108.800 -0.060 0.000 2.141 178 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.242 178 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.242 178 G C -0.128 174.728 174.900 -0.074 0.000 0.982 178 G CA 0.518 45.587 45.100 -0.051 0.000 0.662 178 G HN 0.378 nan 8.290 nan 0.000 0.527 179 Q N 0.462 120.190 119.800 -0.119 0.000 2.260 179 Q HA 0.599 4.939 4.340 -0.000 0.000 0.238 179 Q C -2.113 173.771 176.000 -0.194 0.000 0.948 179 Q CA -1.528 54.203 55.803 -0.121 0.000 0.895 179 Q CB 0.756 29.430 28.738 -0.107 0.000 1.218 179 Q HN 0.279 nan 8.270 nan 0.000 0.470 180 P HA 0.106 nan 4.420 nan 0.000 0.274 180 P C -0.969 176.241 177.300 -0.151 0.000 1.237 180 P CA -0.348 62.695 63.100 -0.095 0.000 0.793 180 P CB 0.427 32.143 31.700 0.026 0.000 0.977 181 F N 0.092 120.069 119.950 0.045 0.000 2.518 181 F HA 0.149 4.675 4.527 -0.000 0.000 0.359 181 F C 1.661 177.475 175.800 0.023 0.000 1.118 181 F CA 0.544 58.559 58.000 0.025 0.000 1.287 181 F CB 0.017 39.025 39.000 0.012 0.000 1.132 181 F HN 0.232 nan 8.300 nan 0.000 0.587 182 S N 0.710 116.525 115.700 0.191 0.000 2.713 182 S HA 0.200 4.670 4.470 -0.000 0.000 0.283 182 S C 0.765 175.424 174.600 0.098 0.000 1.161 182 S CA -0.588 57.677 58.200 0.108 0.000 0.999 182 S CB 1.395 64.635 63.200 0.066 0.000 1.039 182 S HN 0.676 nan 8.310 nan 0.000 0.548 183 D N 0.358 120.798 120.400 0.066 0.000 2.123 183 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 183 D C 1.117 177.442 176.300 0.042 0.000 0.992 183 D CA 1.633 55.663 54.000 0.050 0.000 0.833 183 D CB -0.267 40.556 40.800 0.038 0.000 0.954 183 D HN 0.582 nan 8.370 nan 0.000 0.455 184 D N 0.025 120.450 120.400 0.041 0.000 2.144 184 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 184 D C 1.536 177.859 176.300 0.038 0.000 0.984 184 D CA 0.817 54.837 54.000 0.033 0.000 0.834 184 D CB -0.307 40.510 40.800 0.028 0.000 0.955 184 D HN 0.300 nan 8.370 nan 0.000 0.465 185 D N 0.414 120.854 120.400 0.065 0.000 2.097 185 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 185 D C 1.902 178.219 176.300 0.028 0.000 0.989 185 D CA 0.774 54.823 54.000 0.081 0.000 0.827 185 D CB -0.243 40.676 40.800 0.199 0.000 0.966 185 D HN 0.400 nan 8.370 nan 0.000 0.456 186 E N 0.495 120.710 120.200 0.026 0.000 2.051 186 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 186 E C 2.137 178.731 176.600 -0.009 0.000 0.991 186 E CA 0.858 57.253 56.400 -0.009 0.000 0.799 186 E CB 0.132 29.838 29.700 0.009 0.000 0.748 186 E HN -0.015 nan 8.360 nan 0.000 0.449 187 V N 1.343 121.260 119.914 0.005 0.000 2.287 187 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 187 V C 2.481 178.573 176.094 -0.003 0.000 1.053 187 V CA 1.725 64.027 62.300 0.003 0.000 1.027 187 V CB -0.630 31.198 31.823 0.008 0.000 0.646 187 V HN 0.368 nan 8.190 nan 0.000 0.447 188 L N 0.131 121.353 121.223 -0.002 0.000 1.989 188 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 188 L C 2.364 179.222 176.870 -0.020 0.000 1.071 188 L CA 2.017 56.852 54.840 -0.008 0.000 0.749 188 L CB -0.654 41.403 42.059 -0.004 0.000 0.890 188 L HN 0.147 nan 8.230 nan 0.000 0.431 189 V N -0.464 119.431 119.914 -0.032 0.000 2.407 189 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 189 V C 2.584 178.656 176.094 -0.036 0.000 1.055 189 V CA 1.906 64.175 62.300 -0.051 0.000 1.049 189 V CB -0.714 31.052 31.823 -0.096 0.000 0.662 189 V HN 0.566 nan 8.190 nan 0.000 0.455 190 Q N -0.152 119.632 119.800 -0.027 0.000 2.096 190 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 190 Q C 2.447 178.442 176.000 -0.008 0.000 0.982 190 Q CA 1.869 57.664 55.803 -0.014 0.000 0.850 190 Q CB -0.410 28.323 28.738 -0.008 0.000 0.901 190 Q HN 0.688 nan 8.270 nan 0.000 0.422 191 A N 0.753 123.568 122.820 -0.008 0.000 1.902 191 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 191 A C 2.054 179.634 177.584 -0.006 0.000 1.181 191 A CA 1.109 53.143 52.037 -0.005 0.000 0.623 191 A CB -0.625 18.372 19.000 -0.005 0.000 0.818 191 A HN 0.282 nan 8.150 nan 0.000 0.443 192 L N -0.830 120.385 121.223 -0.013 0.000 2.093 192 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 192 L C 3.047 179.912 176.870 -0.008 0.000 1.085 192 L CA 0.948 55.779 54.840 -0.015 0.000 0.755 192 L CB -0.554 41.490 42.059 -0.026 0.000 0.904 192 L HN 0.417 nan 8.230 nan 0.000 0.435 193 A N 0.158 122.975 122.820 -0.006 0.000 1.972 193 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 193 A C 2.521 180.118 177.584 0.022 0.000 1.169 193 A CA 1.660 53.702 52.037 0.008 0.000 0.635 193 A CB -0.578 18.428 19.000 0.010 0.000 0.810 193 A HN 0.402 nan 8.150 nan 0.000 0.446 194 A N -0.238 122.592 122.820 0.016 0.000 1.930 194 A HA 0.232 4.551 4.320 -0.000 0.000 0.217 194 A C 2.452 180.053 177.584 0.028 0.000 1.175 194 A CA 1.771 53.822 52.037 0.024 0.000 0.627 194 A CB -0.841 18.169 19.000 0.015 0.000 0.815 194 A HN 0.980 nan 8.150 nan 0.000 0.443 195 A N -0.063 122.766 122.820 0.015 0.000 1.930 195 A HA 0.198 4.517 4.320 -0.000 0.000 0.217 195 A C 2.470 180.060 177.584 0.010 0.000 1.175 195 A CA 1.890 53.933 52.037 0.010 0.000 0.627 195 A CB -0.914 18.085 19.000 -0.001 0.000 0.815 195 A HN 0.991 nan 8.150 nan 0.000 0.443 196 A N -0.364 122.462 122.820 0.011 0.000 1.933 196 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 196 A C 2.409 180.018 177.584 0.042 0.000 1.175 196 A CA 1.849 53.891 52.037 0.008 0.000 0.628 196 A CB -1.403 17.600 19.000 0.005 0.000 0.814 196 A HN 0.727 nan 8.150 nan 0.000 0.444 197 G N 0.292 109.146 108.800 0.091 0.000 2.476 197 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 197 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 197 G C 1.521 176.523 174.900 0.169 0.000 1.164 197 G CA 1.259 46.476 45.100 0.194 0.000 0.768 197 G HN 0.495 nan 8.290 nan 0.000 0.560 198 I N 1.331 121.953 120.570 0.086 0.000 2.226 198 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 198 I C 3.317 179.434 176.117 0.001 0.000 1.100 198 I CA 0.910 62.241 61.300 0.052 0.000 1.374 198 I CB -0.281 37.738 38.000 0.031 0.000 1.057 198 I HN 0.257 nan 8.210 nan 0.000 0.413 199 A N 0.574 123.382 122.820 -0.020 0.000 1.883 199 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 199 A C 2.430 179.943 177.584 -0.119 0.000 1.186 199 A CA 1.996 53.996 52.037 -0.061 0.000 0.624 199 A CB -0.992 17.971 19.000 -0.063 0.000 0.822 199 A HN 0.248 nan 8.150 nan 0.000 0.444 200 V N -0.211 119.610 119.914 -0.153 0.000 2.307 200 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 200 V C 3.062 178.858 176.094 -0.496 0.000 1.045 200 V CA 1.888 63.990 62.300 -0.331 0.000 1.024 200 V CB -1.343 30.251 31.823 -0.381 0.000 0.651 200 V HN 0.619 nan 8.190 nan 0.000 0.449 201 A N 0.487 123.058 122.820 -0.416 0.000 1.940 201 A HA -0.316 4.003 4.320 -0.000 0.000 0.219 201 A C 2.061 179.561 177.584 -0.141 0.000 1.176 201 A CA 2.485 54.364 52.037 -0.264 0.000 0.631 201 A CB -0.893 18.164 19.000 0.096 0.000 0.814 201 A HN 0.640 nan 8.150 nan 0.000 0.446 202 N N -0.022 118.617 118.700 -0.102 0.000 2.142 202 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 202 N C 1.696 177.157 175.510 -0.081 0.000 1.023 202 N CA 1.722 54.732 53.050 -0.068 0.000 0.852 202 N CB -0.347 38.111 38.487 -0.049 0.000 0.998 202 N HN 0.335 nan 8.380 nan 0.000 0.424 203 A N 0.590 123.342 122.820 -0.114 0.000 1.969 203 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 203 A C 2.135 179.666 177.584 -0.089 0.000 1.169 203 A CA 0.931 52.910 52.037 -0.097 0.000 0.635 203 A CB -0.388 18.544 19.000 -0.114 0.000 0.810 203 A HN 0.309 nan 8.150 nan 0.000 0.445 204 R N -0.660 119.760 120.500 -0.134 0.000 2.148 204 R HA 0.041 4.381 4.340 -0.000 0.000 0.227 204 R C 1.794 178.063 176.300 -0.051 0.000 1.103 204 R CA 0.992 57.029 56.100 -0.105 0.000 0.983 204 R CB -0.353 29.846 30.300 -0.169 0.000 0.874 204 R HN 0.512 nan 8.270 nan 0.000 0.451 205 L N -0.630 120.566 121.223 -0.045 0.000 2.071 205 L HA -0.019 4.321 4.340 -0.000 0.000 0.201 205 L C 2.097 178.956 176.870 -0.018 0.000 1.076 205 L CA 0.888 55.716 54.840 -0.020 0.000 0.755 205 L CB -0.835 41.216 42.059 -0.013 0.000 0.915 205 L HN 0.179 nan 8.230 nan 0.000 0.445 206 Y N 0.000 120.285 120.300 -0.025 0.000 2.660 206 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 206 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 206 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758