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 2w4e_1_B DATA FIRST_RESID 60 DATA SEQUENCE PRAVFILPVT AQGEAVLIRQ FRYPLRATIT EIVAGGVEKG EDLGAAAARE DATA SEQUENCE LLEEVGGAAS EWVPLPGFYP QPSISGVVFY PLLALGVTLX XXXXXXXXXI DATA SEQUENCE ERVVLPLAEV YRMLEAGEIQ DGPSSLTLWQ ARGELTRRGL L 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 60 P HA 0.000 nan 4.420 nan 0.000 0.216 60 P C 0.000 177.380 177.300 0.134 0.000 1.155 60 P CA 0.000 63.163 63.100 0.105 0.000 0.800 60 P CB 0.000 31.752 31.700 0.086 0.000 0.726 61 R N 0.863 121.453 120.500 0.150 0.000 2.686 61 R HA 0.872 5.263 4.340 0.085 0.000 0.286 61 R C -0.850 175.559 176.300 0.181 0.000 0.969 61 R CA -0.439 55.784 56.100 0.206 0.000 0.898 61 R CB 2.637 33.089 30.300 0.253 0.000 1.183 61 R HN 0.136 nan 8.270 nan 0.000 0.456 62 A N 1.629 124.572 122.820 0.206 0.000 2.469 62 A HA 0.691 5.062 4.320 0.085 0.000 0.299 62 A C -1.375 176.276 177.584 0.113 0.000 1.098 62 A CA -0.700 51.371 52.037 0.055 0.000 0.737 62 A CB 2.224 21.120 19.000 -0.173 0.000 1.312 62 A HN 0.394 nan 8.150 nan 0.000 0.414 63 V N 1.198 121.124 119.914 0.019 0.000 2.495 63 V HA 0.658 4.829 4.120 0.085 0.000 0.298 63 V C -1.509 174.591 176.094 0.009 0.000 1.031 63 V CA -0.451 61.908 62.300 0.097 0.000 0.871 63 V CB 1.121 32.963 31.823 0.032 0.000 0.988 63 V HN 0.705 nan 8.190 nan 0.000 0.432 64 F N 6.221 126.161 119.950 -0.018 0.000 2.458 64 F HA 0.678 5.250 4.527 0.075 0.000 0.336 64 F C -0.166 175.696 175.800 0.103 0.000 1.114 64 F CA -0.651 57.357 58.000 0.014 0.000 0.987 64 F CB 1.930 40.955 39.000 0.041 0.000 1.130 64 F HN 0.259 nan 8.300 nan 0.000 0.458 65 I N 4.509 125.195 120.570 0.193 0.000 2.447 65 I HA 0.253 4.474 4.170 0.085 0.000 0.287 65 I C -1.075 175.128 176.117 0.143 0.000 1.023 65 I CA -0.601 60.827 61.300 0.214 0.000 1.083 65 I CB 1.741 39.883 38.000 0.238 0.000 1.245 65 I HN 0.310 nan 8.210 nan 0.000 0.434 66 L N 9.838 131.139 121.223 0.131 0.000 2.268 66 L HA 0.626 5.016 4.340 0.085 0.000 0.289 66 L C -2.540 174.327 176.870 -0.005 0.000 1.064 66 L CA -1.838 53.041 54.840 0.065 0.000 0.824 66 L CB 0.228 42.333 42.059 0.076 0.000 1.202 66 L HN 0.280 nan 8.230 nan 0.000 0.433 67 P HA 0.343 nan 4.420 nan 0.000 0.297 67 P C -1.274 175.983 177.300 -0.071 0.000 1.331 67 P CA -0.333 62.714 63.100 -0.088 0.000 0.803 67 P CB 1.609 33.270 31.700 -0.067 0.000 0.929 68 V N 3.258 123.114 119.914 -0.095 0.000 2.604 68 V HA 0.482 4.653 4.120 0.085 0.000 0.305 68 V C 0.663 176.711 176.094 -0.076 0.000 1.043 68 V CA -0.477 61.786 62.300 -0.063 0.000 0.888 68 V CB 2.037 33.834 31.823 -0.042 0.000 0.995 68 V HN 0.619 nan 8.190 nan 0.000 0.429 69 T N 1.573 116.096 114.554 -0.053 0.000 2.847 69 T HA 0.555 4.956 4.350 0.085 0.000 0.279 69 T C 1.302 175.974 174.700 -0.046 0.000 0.984 69 T CA 0.124 62.193 62.100 -0.051 0.000 0.988 69 T CB 1.646 70.492 68.868 -0.037 0.000 1.040 69 T HN 0.846 nan 8.240 nan 0.000 0.528 70 A N 0.463 123.258 122.820 -0.042 0.000 2.125 70 A HA -0.044 4.327 4.320 0.085 0.000 0.219 70 A C 2.190 179.757 177.584 -0.027 0.000 1.156 70 A CA 0.757 52.772 52.037 -0.036 0.000 0.671 70 A CB -0.670 18.311 19.000 -0.031 0.000 0.794 70 A HN 0.781 nan 8.150 nan 0.000 0.459 71 Q N -0.929 118.856 119.800 -0.025 0.000 2.444 71 Q HA 0.162 4.553 4.340 0.085 0.000 0.206 71 Q C 1.048 177.037 176.000 -0.018 0.000 0.948 71 Q CA 0.668 56.460 55.803 -0.019 0.000 0.946 71 Q CB -0.592 28.137 28.738 -0.016 0.000 1.027 71 Q HN 1.024 nan 8.270 nan 0.000 0.513 72 G N 1.661 110.448 108.800 -0.021 0.000 2.256 72 G HA2 -0.258 3.752 3.960 0.085 0.000 0.272 72 G HA3 -0.258 3.752 3.960 0.085 0.000 0.272 72 G C -0.651 174.245 174.900 -0.007 0.000 1.076 72 G CA 0.185 45.276 45.100 -0.016 0.000 0.882 72 G HN 0.400 nan 8.290 nan 0.000 0.497 73 E N -0.378 119.816 120.200 -0.011 0.000 2.195 73 E HA 0.736 5.137 4.350 0.085 0.000 0.271 73 E C 0.354 176.949 176.600 -0.009 0.000 0.923 73 E CA -0.312 56.084 56.400 -0.007 0.000 0.790 73 E CB 1.869 31.562 29.700 -0.012 0.000 1.155 73 E HN 0.697 nan 8.360 nan 0.000 0.402 74 A N 1.906 124.723 122.820 -0.005 0.000 2.312 74 A HA 0.532 4.903 4.320 0.085 0.000 0.328 74 A C -0.510 177.062 177.584 -0.020 0.000 1.158 74 A CA -0.701 51.328 52.037 -0.013 0.000 0.821 74 A CB 0.919 19.913 19.000 -0.011 0.000 1.170 74 A HN 0.398 nan 8.150 nan 0.000 0.490 75 V N 3.537 123.436 119.914 -0.024 0.000 2.311 75 V HA 0.335 4.506 4.120 0.085 0.000 0.275 75 V C -0.124 175.959 176.094 -0.019 0.000 1.022 75 V CA 0.017 62.305 62.300 -0.021 0.000 0.830 75 V CB 0.079 31.888 31.823 -0.023 0.000 1.012 75 V HN 0.703 nan 8.190 nan 0.000 0.452 76 L N 5.637 126.849 121.223 -0.019 0.000 2.313 76 L HA 0.715 5.106 4.340 0.085 0.000 0.268 76 L C -0.115 176.749 176.870 -0.011 0.000 1.010 76 L CA -0.868 53.962 54.840 -0.017 0.000 0.814 76 L CB 2.066 44.109 42.059 -0.026 0.000 1.304 76 L HN 0.589 nan 8.230 nan 0.000 0.441 77 I N -1.370 119.196 120.570 -0.007 0.000 2.750 77 I HA 0.587 4.808 4.170 0.085 0.000 0.308 77 I C -0.699 175.422 176.117 0.006 0.000 1.016 77 I CA -0.898 60.401 61.300 -0.001 0.000 1.098 77 I CB 1.786 39.783 38.000 -0.004 0.000 1.279 77 I HN 0.474 nan 8.210 nan 0.000 0.454 78 R N 3.851 124.360 120.500 0.016 0.000 2.265 78 R HA 0.461 4.852 4.340 0.085 0.000 0.328 78 R C -1.144 175.183 176.300 0.046 0.000 0.969 78 R CA -0.449 55.669 56.100 0.029 0.000 0.832 78 R CB 1.606 31.924 30.300 0.031 0.000 1.139 78 R HN 0.792 nan 8.270 nan 0.000 0.457 79 Q N 2.548 122.379 119.800 0.053 0.000 2.359 79 Q HA 0.332 4.723 4.340 0.085 0.000 0.274 79 Q C -1.434 174.631 176.000 0.109 0.000 1.074 79 Q CA -0.780 55.069 55.803 0.078 0.000 0.810 79 Q CB 1.893 30.656 28.738 0.043 0.000 1.342 79 Q HN 0.431 nan 8.270 nan 0.000 0.427 80 F N 3.480 123.447 119.950 0.028 0.000 2.467 80 F HA 0.370 4.947 4.527 0.083 0.000 0.362 80 F C -0.544 175.290 175.800 0.056 0.000 1.090 80 F CA -0.083 57.941 58.000 0.040 0.000 1.202 80 F CB 0.530 39.558 39.000 0.048 0.000 1.113 80 F HN 0.381 nan 8.300 nan 0.000 0.541 81 R N 7.204 127.313 120.500 -0.651 0.000 2.320 81 R HA 0.074 4.465 4.340 0.085 0.000 0.319 81 R C 0.389 176.269 176.300 -0.701 0.000 0.969 81 R CA -0.567 55.255 56.100 -0.464 0.000 0.857 81 R CB 0.166 30.279 30.300 -0.313 0.000 1.160 81 R HN 0.896 nan 8.270 nan 0.000 0.491 82 Y N 2.499 122.581 120.300 -0.362 0.000 2.207 82 Y HA 0.015 4.594 4.550 0.047 0.000 0.287 82 Y C -1.043 174.781 175.900 -0.126 0.000 1.156 82 Y CA 0.860 58.861 58.100 -0.165 0.000 1.182 82 Y CB -1.420 37.100 38.460 0.101 0.000 0.979 82 Y HN 0.311 nan 8.280 nan 0.000 0.521 83 P HA -0.061 nan 4.420 nan 0.000 0.230 83 P C 0.979 178.141 177.300 -0.231 0.000 1.158 83 P CA 1.314 64.162 63.100 -0.420 0.000 0.769 83 P CB -0.009 31.406 31.700 -0.475 0.000 0.807 84 L N -2.029 119.027 121.223 -0.278 0.000 2.590 84 L HA 0.249 4.640 4.340 0.085 0.000 0.227 84 L C 0.796 177.570 176.870 -0.160 0.000 1.099 84 L CA -0.144 54.576 54.840 -0.200 0.000 0.872 84 L CB -0.255 41.675 42.059 -0.214 0.000 1.088 84 L HN -0.162 nan 8.230 nan 0.000 0.479 85 R N -0.016 120.363 120.500 -0.202 0.000 3.847 85 R HA -0.189 4.202 4.340 0.085 0.000 0.304 85 R C 0.056 176.389 176.300 0.054 0.000 1.203 85 R CA 0.606 56.710 56.100 0.006 0.000 0.835 85 R CB -1.875 28.498 30.300 0.122 0.000 1.253 85 R HN 0.435 nan 8.270 nan 0.000 0.516 86 A N -0.044 122.649 122.820 -0.212 0.000 2.515 86 A HA 0.649 5.019 4.320 0.085 0.000 0.296 86 A C 0.139 177.641 177.584 -0.137 0.000 1.094 86 A CA -0.246 51.767 52.037 -0.041 0.000 0.718 86 A CB 1.470 20.450 19.000 -0.033 0.000 1.307 86 A HN 0.181 nan 8.150 nan 0.000 0.408 87 T N -0.222 114.397 114.554 0.109 0.000 2.837 87 T HA 0.683 5.083 4.350 0.085 0.000 0.285 87 T C -0.030 174.689 174.700 0.032 0.000 0.984 87 T CA -0.260 61.905 62.100 0.109 0.000 1.049 87 T CB 0.231 69.218 68.868 0.198 0.000 0.947 87 T HN 1.147 nan 8.240 nan 0.000 0.472 88 I N -1.198 119.376 120.570 0.006 0.000 3.042 88 I HA 0.625 4.846 4.170 0.085 0.000 0.310 88 I C -0.542 175.580 176.117 0.007 0.000 1.117 88 I CA -1.317 59.982 61.300 -0.001 0.000 1.003 88 I CB 2.210 40.198 38.000 -0.020 0.000 1.228 88 I HN 0.438 nan 8.210 nan 0.000 0.443 89 T N 2.626 117.182 114.554 0.003 0.000 2.779 89 T HA 0.365 4.765 4.350 0.085 0.000 0.296 89 T C -0.325 174.378 174.700 0.006 0.000 0.938 89 T CA -0.203 61.897 62.100 0.000 0.000 1.119 89 T CB 0.199 69.059 68.868 -0.013 0.000 0.891 89 T HN 0.623 nan 8.240 nan 0.000 0.526 90 E N 1.592 121.798 120.200 0.011 0.000 2.410 90 E HA 0.620 5.021 4.350 0.085 0.000 0.269 90 E C 0.114 176.726 176.600 0.021 0.000 0.937 90 E CA -1.051 55.367 56.400 0.030 0.000 0.793 90 E CB 1.850 31.570 29.700 0.033 0.000 1.314 90 E HN 0.661 nan 8.360 nan 0.000 0.447 91 I N -2.243 118.358 120.570 0.053 0.000 3.223 91 I HA 0.444 4.665 4.170 0.085 0.000 0.317 91 I C -0.115 175.996 176.117 -0.010 0.000 1.050 91 I CA -1.126 60.197 61.300 0.039 0.000 1.069 91 I CB 0.687 38.740 38.000 0.090 0.000 1.406 91 I HN 0.117 nan 8.210 nan 0.000 0.596 92 V N 2.119 122.017 119.914 -0.025 0.000 2.572 92 V HA 0.543 4.714 4.120 0.085 0.000 0.291 92 V C 0.490 176.444 176.094 -0.233 0.000 1.039 92 V CA 0.252 62.499 62.300 -0.087 0.000 1.055 92 V CB 0.194 32.001 31.823 -0.026 0.000 0.969 92 V HN 0.899 nan 8.190 nan 0.000 0.482 93 A N 3.727 126.321 122.820 -0.378 0.000 2.547 93 A HA 0.948 5.319 4.320 0.085 0.000 0.297 93 A C -0.257 177.037 177.584 -0.483 0.000 1.056 93 A CA 0.049 51.642 52.037 -0.739 0.000 0.688 93 A CB 2.080 20.117 19.000 -1.604 0.000 1.282 93 A HN 1.321 nan 8.150 nan 0.000 0.400 94 G N -0.393 108.155 108.800 -0.420 0.000 2.646 94 G HA2 0.674 4.685 3.960 0.085 0.000 0.291 94 G HA3 0.674 4.685 3.960 0.085 0.000 0.291 94 G C -0.135 174.653 174.900 -0.186 0.000 1.445 94 G CA 0.157 45.108 45.100 -0.249 0.000 0.814 94 G HN 1.428 nan 8.290 nan 0.000 0.495 95 G N -1.137 107.598 108.800 -0.108 0.000 2.503 95 G HA2 0.498 4.509 3.960 0.085 0.000 0.257 95 G HA3 0.498 4.509 3.960 0.085 0.000 0.257 95 G C -0.277 174.607 174.900 -0.026 0.000 1.214 95 G CA -0.202 44.871 45.100 -0.045 0.000 0.839 95 G HN 0.859 nan 8.290 nan 0.000 0.559 96 V N 2.037 121.953 119.914 0.004 0.000 2.383 96 V HA 0.200 4.371 4.120 0.085 0.000 0.275 96 V C 0.385 176.480 176.094 0.001 0.000 1.036 96 V CA -0.577 61.723 62.300 -0.001 0.000 0.889 96 V CB 1.132 32.965 31.823 0.018 0.000 0.985 96 V HN 0.796 nan 8.190 nan 0.000 0.459 97 E N 2.861 123.054 120.200 -0.011 0.000 2.391 97 E HA 0.204 4.604 4.350 0.085 0.000 0.255 97 E C 0.958 177.553 176.600 -0.007 0.000 1.187 97 E CA -0.239 56.157 56.400 -0.008 0.000 0.941 97 E CB 0.602 30.294 29.700 -0.014 0.000 1.010 97 E HN 0.539 nan 8.360 nan 0.000 0.458 98 K N 0.088 120.485 120.400 -0.004 0.000 2.001 98 K HA -0.093 4.278 4.320 0.085 0.000 0.214 98 K C 1.458 178.052 176.600 -0.011 0.000 1.050 98 K CA 1.603 57.888 56.287 -0.003 0.000 0.934 98 K CB -0.249 32.250 32.500 -0.001 0.000 0.718 98 K HN 0.529 nan 8.250 nan 0.000 0.443 99 G N 0.739 109.529 108.800 -0.015 0.000 3.496 99 G HA2 0.024 4.035 3.960 0.085 0.000 0.273 99 G HA3 0.024 4.035 3.960 0.085 0.000 0.273 99 G C -0.717 174.165 174.900 -0.031 0.000 1.279 99 G CA -0.270 44.817 45.100 -0.021 0.000 1.041 99 G HN 0.149 nan 8.290 nan 0.000 0.539 100 E N 0.885 121.064 120.200 -0.035 0.000 2.183 100 E HA 0.342 4.743 4.350 0.085 0.000 0.271 100 E C -0.709 175.853 176.600 -0.064 0.000 0.919 100 E CA -0.858 55.512 56.400 -0.050 0.000 0.781 100 E CB 1.625 31.296 29.700 -0.047 0.000 1.140 100 E HN 0.318 nan 8.360 nan 0.000 0.402 101 D N 2.989 123.339 120.400 -0.083 0.000 2.437 101 D HA 0.090 4.781 4.640 0.085 0.000 0.259 101 D C 1.122 177.341 176.300 -0.135 0.000 1.118 101 D CA -0.436 53.499 54.000 -0.108 0.000 1.017 101 D CB 0.790 41.525 40.800 -0.110 0.000 1.120 101 D HN 0.405 nan 8.370 nan 0.000 0.541 102 L N 0.236 121.358 121.223 -0.169 0.000 1.994 102 L HA -0.022 4.369 4.340 0.085 0.000 0.208 102 L C 2.620 179.360 176.870 -0.217 0.000 1.071 102 L CA 1.784 56.516 54.840 -0.180 0.000 0.745 102 L CB -0.903 41.015 42.059 -0.234 0.000 0.892 102 L HN 0.678 nan 8.230 nan 0.000 0.431 103 G N -0.119 108.525 108.800 -0.261 0.000 2.513 103 G HA2 -0.327 3.684 3.960 0.085 0.000 0.219 103 G HA3 -0.327 3.684 3.960 0.085 0.000 0.219 103 G C 1.761 176.417 174.900 -0.407 0.000 1.160 103 G CA 1.107 45.965 45.100 -0.403 0.000 0.767 103 G HN 0.489 nan 8.290 nan 0.000 0.571 104 A N 1.192 123.861 122.820 -0.253 0.000 1.858 104 A HA 0.220 4.591 4.320 0.085 0.000 0.216 104 A C 2.878 180.364 177.584 -0.164 0.000 1.190 104 A CA 2.591 54.517 52.037 -0.186 0.000 0.617 104 A CB -0.993 17.933 19.000 -0.124 0.000 0.827 104 A HN 0.959 nan 8.150 nan 0.000 0.443 105 A N -0.254 122.479 122.820 -0.144 0.000 1.940 105 A HA 0.120 4.490 4.320 0.085 0.000 0.219 105 A C 2.500 180.017 177.584 -0.112 0.000 1.176 105 A CA 2.266 54.240 52.037 -0.105 0.000 0.631 105 A CB -1.013 17.939 19.000 -0.081 0.000 0.814 105 A HN 1.101 nan 8.150 nan 0.000 0.446 106 A N -0.245 122.464 122.820 -0.184 0.000 1.902 106 A HA 0.178 4.549 4.320 0.085 0.000 0.217 106 A C 2.510 180.051 177.584 -0.073 0.000 1.181 106 A CA 2.092 54.033 52.037 -0.159 0.000 0.623 106 A CB -0.988 17.805 19.000 -0.345 0.000 0.818 106 A HN 1.029 nan 8.150 nan 0.000 0.443 107 A N -0.296 122.397 122.820 -0.212 0.000 1.873 107 A HA -0.135 4.235 4.320 0.085 0.000 0.215 107 A C 2.252 179.867 177.584 0.051 0.000 1.186 107 A CA 1.679 53.727 52.037 0.019 0.000 0.616 107 A CB -0.550 18.409 19.000 -0.067 0.000 0.823 107 A HN 0.556 nan 8.150 nan 0.000 0.442 108 R N -0.470 120.021 120.500 -0.016 0.000 2.094 108 R HA -0.239 4.152 4.340 0.085 0.000 0.239 108 R C 2.081 178.386 176.300 0.008 0.000 1.137 108 R CA 2.120 58.217 56.100 -0.006 0.000 0.943 108 R CB -0.289 29.995 30.300 -0.028 0.000 0.850 108 R HN 0.451 nan 8.270 nan 0.000 0.433 109 E N 0.446 120.646 120.200 -0.001 0.000 2.106 109 E HA -0.156 4.245 4.350 0.085 0.000 0.192 109 E C 1.807 178.420 176.600 0.022 0.000 0.984 109 E CA 0.819 57.214 56.400 -0.008 0.000 0.806 109 E CB -0.253 29.423 29.700 -0.040 0.000 0.750 109 E HN 0.314 nan 8.360 nan 0.000 0.458 110 L N -0.087 121.185 121.223 0.081 0.000 2.083 110 L HA -0.084 4.307 4.340 0.085 0.000 0.209 110 L C 2.076 178.984 176.870 0.063 0.000 1.083 110 L CA 1.420 56.322 54.840 0.102 0.000 0.752 110 L CB -0.632 41.556 42.059 0.215 0.000 0.899 110 L HN 0.292 nan 8.230 nan 0.000 0.433 111 L N -0.356 120.904 121.223 0.062 0.000 2.023 111 L HA -0.137 4.254 4.340 0.085 0.000 0.205 111 L C 2.394 179.277 176.870 0.021 0.000 1.073 111 L CA 1.772 56.637 54.840 0.041 0.000 0.745 111 L CB -0.843 41.241 42.059 0.040 0.000 0.900 111 L HN 0.389 nan 8.230 nan 0.000 0.435 112 E N -0.611 119.597 120.200 0.013 0.000 2.085 112 E HA -0.235 4.165 4.350 0.085 0.000 0.194 112 E C 2.033 178.633 176.600 -0.001 0.000 0.994 112 E CA 1.618 58.020 56.400 0.003 0.000 0.801 112 E CB -0.124 29.573 29.700 -0.005 0.000 0.743 112 E HN 0.628 nan 8.360 nan 0.000 0.453 113 E N 0.109 120.308 120.200 -0.003 0.000 2.086 113 E HA -0.084 4.317 4.350 0.085 0.000 0.190 113 E C 1.966 178.564 176.600 -0.004 0.000 0.975 113 E CA 1.414 57.809 56.400 -0.009 0.000 0.813 113 E CB 0.518 30.204 29.700 -0.024 0.000 0.768 113 E HN 0.227 nan 8.360 nan 0.000 0.457 114 V N -3.889 116.026 119.914 0.001 0.000 3.432 114 V HA 0.475 4.646 4.120 0.085 0.000 0.298 114 V C 0.810 176.906 176.094 0.003 0.000 1.464 114 V CA 0.221 62.521 62.300 0.001 0.000 1.046 114 V CB 0.390 32.211 31.823 -0.003 0.000 0.887 114 V HN 0.231 nan 8.190 nan 0.000 0.441 115 G N 0.047 108.852 108.800 0.008 0.000 2.256 115 G HA2 0.013 4.024 3.960 0.085 0.000 0.272 115 G HA3 0.013 4.024 3.960 0.085 0.000 0.272 115 G C 0.371 175.278 174.900 0.011 0.000 1.076 115 G CA 0.240 45.346 45.100 0.010 0.000 0.882 115 G HN 1.539 nan 8.290 nan 0.000 0.497 116 G N -1.236 107.576 108.800 0.019 0.000 2.473 116 G HA2 1.014 5.024 3.960 0.085 0.000 0.321 116 G HA3 1.014 5.024 3.960 0.085 0.000 0.321 116 G C -0.333 174.589 174.900 0.037 0.000 1.200 116 G CA -0.077 45.032 45.100 0.015 0.000 0.963 116 G HN 1.699 nan 8.290 nan 0.000 0.483 117 A N -0.388 122.445 122.820 0.021 0.000 2.455 117 A HA 0.882 5.252 4.320 0.085 0.000 0.300 117 A C -0.310 177.270 177.584 -0.008 0.000 1.040 117 A CA -0.087 51.979 52.037 0.049 0.000 0.697 117 A CB 1.599 20.627 19.000 0.047 0.000 1.265 117 A HN 1.970 nan 8.150 nan 0.000 0.407 118 A N 0.886 123.703 122.820 -0.005 0.000 2.337 118 A HA 0.665 5.036 4.320 0.085 0.000 0.329 118 A C 1.030 178.559 177.584 -0.091 0.000 1.146 118 A CA 0.145 52.064 52.037 -0.197 0.000 0.800 118 A CB 0.868 19.448 19.000 -0.699 0.000 1.220 118 A HN 1.862 nan 8.150 nan 0.000 0.472 119 S N 0.750 116.378 115.700 -0.120 0.000 2.470 119 S HA 0.109 4.630 4.470 0.085 0.000 0.225 119 S C 0.472 175.055 174.600 -0.028 0.000 1.006 119 S CA 0.874 59.050 58.200 -0.040 0.000 0.934 119 S CB -0.082 63.097 63.200 -0.036 0.000 0.778 119 S HN 0.855 nan 8.310 nan 0.000 0.517 120 E N -1.061 119.044 120.200 -0.158 0.000 2.372 120 E HA 0.482 4.883 4.350 0.085 0.000 0.279 120 E C -2.264 174.173 176.600 -0.271 0.000 0.946 120 E CA -0.926 55.426 56.400 -0.080 0.000 0.769 120 E CB 1.255 30.932 29.700 -0.038 0.000 1.230 120 E HN 0.353 nan 8.360 nan 0.000 0.442 121 W N 2.312 123.622 121.300 0.017 0.000 2.785 121 W HA 0.571 5.281 4.660 0.083 0.000 0.333 121 W C -1.149 175.386 176.519 0.027 0.000 1.062 121 W CA -0.629 56.729 57.345 0.023 0.000 1.233 121 W CB 2.143 31.614 29.460 0.019 0.000 1.413 121 W HN 0.210 nan 8.180 nan 0.000 0.489 122 V N 4.401 124.470 119.914 0.257 0.000 2.380 122 V HA 0.354 4.524 4.120 0.085 0.000 0.286 122 V C -2.226 173.987 176.094 0.198 0.000 1.015 122 V CA -2.156 60.249 62.300 0.176 0.000 0.834 122 V CB 1.368 33.256 31.823 0.108 0.000 1.009 122 V HN 0.260 nan 8.190 nan 0.000 0.428 123 P HA 0.452 nan 4.420 nan 0.000 0.274 123 P C -0.730 176.664 177.300 0.156 0.000 1.231 123 P CA -0.121 63.078 63.100 0.166 0.000 0.790 123 P CB 0.899 32.665 31.700 0.109 0.000 0.951 124 L N 2.264 123.596 121.223 0.181 0.000 2.279 124 L HA 0.594 4.985 4.340 0.085 0.000 0.262 124 L C -2.353 174.635 176.870 0.196 0.000 1.019 124 L CA -2.612 52.336 54.840 0.179 0.000 0.823 124 L CB 1.459 43.636 42.059 0.196 0.000 1.358 124 L HN 0.127 nan 8.230 nan 0.000 0.432 125 P HA 0.127 nan 4.420 nan 0.000 0.276 125 P C -0.228 177.207 177.300 0.225 0.000 1.235 125 P CA -0.131 63.078 63.100 0.182 0.000 0.772 125 P CB 0.734 32.520 31.700 0.144 0.000 0.871 126 G N 2.725 111.626 108.800 0.169 0.000 2.554 126 G HA2 0.444 4.455 3.960 0.085 0.000 0.238 126 G HA3 0.444 4.455 3.960 0.085 0.000 0.238 126 G C -0.780 174.061 174.900 -0.099 0.000 1.259 126 G CA -0.123 44.919 45.100 -0.097 0.000 0.843 126 G HN 0.499 nan 8.290 nan 0.000 0.582 127 F N -1.249 118.482 119.950 -0.365 0.000 2.654 127 F HA 0.558 5.138 4.527 0.089 0.000 0.308 127 F C -1.588 173.934 175.800 -0.463 0.000 1.108 127 F CA -2.262 55.545 58.000 -0.323 0.000 0.957 127 F CB 1.025 39.928 39.000 -0.162 0.000 1.309 127 F HN 0.397 nan 8.300 nan 0.000 0.446 128 Y N 3.130 123.401 120.300 -0.047 0.000 2.436 128 Y HA 0.324 4.921 4.550 0.079 0.000 0.343 128 Y C -1.470 174.366 175.900 -0.107 0.000 1.008 128 Y CA -1.702 56.290 58.100 -0.180 0.000 1.241 128 Y CB 0.528 38.917 38.460 -0.119 0.000 1.153 128 Y HN 0.440 nan 8.280 nan 0.000 0.521 129 P HA -0.163 nan 4.420 nan 0.000 0.219 129 P C -0.155 177.096 177.300 -0.081 0.000 1.150 129 P CA 1.259 64.258 63.100 -0.169 0.000 0.814 129 P CB 0.656 31.986 31.700 -0.617 0.000 0.787 130 Q N -0.808 118.937 119.800 -0.092 0.000 3.825 130 Q HA 0.159 4.550 4.340 0.085 0.000 0.218 130 Q C -2.160 173.800 176.000 -0.068 0.000 0.882 130 Q CA -1.155 54.611 55.803 -0.061 0.000 0.766 130 Q CB 1.747 30.449 28.738 -0.061 0.000 1.497 130 Q HN 0.111 nan 8.270 nan 0.000 0.428 131 P HA -0.136 nan 4.420 nan 0.000 0.230 131 P C 1.129 178.338 177.300 -0.151 0.000 1.158 131 P CA 0.996 63.982 63.100 -0.190 0.000 0.769 131 P CB 0.317 31.814 31.700 -0.339 0.000 0.807 132 S N -1.256 114.384 115.700 -0.099 0.000 2.419 132 S HA -0.083 4.438 4.470 0.085 0.000 0.233 132 S C 1.686 176.246 174.600 -0.066 0.000 1.016 132 S CA 0.871 59.025 58.200 -0.078 0.000 0.974 132 S CB -0.643 62.523 63.200 -0.057 0.000 0.786 132 S HN -0.027 nan 8.310 nan 0.000 0.492 133 I N -0.404 120.129 120.570 -0.061 0.000 4.433 133 I HA 0.409 4.630 4.170 0.085 0.000 0.322 133 I C 0.557 176.652 176.117 -0.037 0.000 1.284 133 I CA -0.117 61.158 61.300 -0.041 0.000 1.269 133 I CB 0.706 38.688 38.000 -0.030 0.000 1.219 133 I HN 0.349 nan 8.210 nan 0.000 0.436 134 S N -0.812 114.859 115.700 -0.049 0.000 2.546 134 S HA 0.639 5.160 4.470 0.085 0.000 0.274 134 S C 0.602 175.183 174.600 -0.031 0.000 1.121 134 S CA -0.127 58.056 58.200 -0.030 0.000 0.887 134 S CB 1.579 64.763 63.200 -0.026 0.000 1.094 134 S HN 0.215 nan 8.310 nan 0.000 0.474 135 G N 1.750 110.554 108.800 0.006 0.000 3.042 135 G HA2 0.207 4.218 3.960 0.085 0.000 0.212 135 G HA3 0.207 4.218 3.960 0.085 0.000 0.212 135 G C 0.497 175.490 174.900 0.155 0.000 1.166 135 G CA 0.152 45.292 45.100 0.066 0.000 0.767 135 G HN 0.714 nan 8.290 nan 0.000 0.546 136 V N 1.085 121.041 119.914 0.070 0.000 2.788 136 V HA 0.308 4.479 4.120 0.085 0.000 0.307 136 V C -0.112 175.919 176.094 -0.105 0.000 1.069 136 V CA 0.096 62.409 62.300 0.021 0.000 1.173 136 V CB 1.399 33.237 31.823 0.026 0.000 0.925 136 V HN -0.015 nan 8.190 nan 0.000 0.492 137 V N 7.245 127.055 119.914 -0.173 0.000 2.540 137 V HA 0.507 4.678 4.120 0.085 0.000 0.302 137 V C -0.565 175.318 176.094 -0.352 0.000 1.035 137 V CA -0.721 61.266 62.300 -0.521 0.000 0.873 137 V CB 1.594 32.989 31.823 -0.713 0.000 0.992 137 V HN 0.691 nan 8.190 nan 0.000 0.428 138 F N 3.655 123.046 119.950 -0.932 0.000 2.415 138 F HA 0.583 5.144 4.527 0.056 0.000 0.348 138 F C -0.323 174.826 175.800 -1.086 0.000 1.119 138 F CA -1.672 55.780 58.000 -0.913 0.000 1.069 138 F CB 1.153 39.390 39.000 -1.272 0.000 1.124 138 F HN 0.391 nan 8.300 nan 0.000 0.472 139 Y N 4.197 124.444 120.300 -0.088 0.000 2.402 139 Y HA 0.383 4.982 4.550 0.081 0.000 0.332 139 Y C -2.266 173.691 175.900 0.095 0.000 0.960 139 Y CA -2.918 55.162 58.100 -0.034 0.000 1.228 139 Y CB 1.058 39.510 38.460 -0.014 0.000 1.120 139 Y HN 0.297 nan 8.280 nan 0.000 0.491 140 P HA 0.502 nan 4.420 nan 0.000 0.286 140 P C -1.154 176.319 177.300 0.288 0.000 1.261 140 P CA -0.506 62.788 63.100 0.323 0.000 0.821 140 P CB 2.162 34.075 31.700 0.355 0.000 1.013 141 L N 1.701 123.105 121.223 0.301 0.000 2.445 141 L HA 0.447 4.838 4.340 0.085 0.000 0.262 141 L C -0.509 176.533 176.870 0.287 0.000 0.974 141 L CA -0.898 54.134 54.840 0.320 0.000 0.822 141 L CB 2.016 44.334 42.059 0.431 0.000 1.339 141 L HN 0.200 nan 8.230 nan 0.000 0.409 142 L N 2.627 123.981 121.223 0.219 0.000 2.276 142 L HA 0.861 5.252 4.340 0.085 0.000 0.286 142 L C -0.147 176.698 176.870 -0.041 0.000 1.061 142 L CA 0.008 54.907 54.840 0.098 0.000 0.807 142 L CB 1.136 43.241 42.059 0.078 0.000 1.177 142 L HN 0.700 nan 8.230 nan 0.000 0.429 143 A N 6.662 129.329 122.820 -0.255 0.000 2.288 143 A HA 0.738 5.108 4.320 0.085 0.000 0.320 143 A C -0.909 176.412 177.584 -0.439 0.000 1.217 143 A CA -0.566 51.042 52.037 -0.716 0.000 0.840 143 A CB 0.424 18.756 19.000 -1.114 0.000 1.179 143 A HN 0.769 nan 8.150 nan 0.000 0.504 144 L N 1.362 122.324 121.223 -0.436 0.000 2.319 144 L HA 0.691 5.082 4.340 0.085 0.000 0.267 144 L C 1.216 177.956 176.870 -0.216 0.000 1.011 144 L CA -0.305 54.391 54.840 -0.240 0.000 0.818 144 L CB 1.770 43.737 42.059 -0.154 0.000 1.316 144 L HN 1.141 nan 8.230 nan 0.000 0.432 145 G N 1.659 110.378 108.800 -0.135 0.000 2.366 145 G HA2 -0.198 3.813 3.960 0.085 0.000 0.299 145 G HA3 -0.198 3.813 3.960 0.085 0.000 0.299 145 G C -0.189 174.644 174.900 -0.112 0.000 1.020 145 G CA -0.079 44.961 45.100 -0.101 0.000 1.026 145 G HN 0.278 nan 8.290 nan 0.000 0.512 146 V N 1.116 120.955 119.914 -0.124 0.000 2.555 146 V HA 0.630 4.801 4.120 0.085 0.000 0.286 146 V C 1.034 177.089 176.094 -0.066 0.000 1.044 146 V CA 0.554 62.785 62.300 -0.115 0.000 1.026 146 V CB 1.348 33.094 31.823 -0.128 0.000 0.981 146 V HN 0.850 nan 8.190 nan 0.000 0.480 147 T N 3.706 118.232 114.554 -0.046 0.000 2.863 147 T HA 0.778 5.179 4.350 0.085 0.000 0.285 147 T C -0.814 173.876 174.700 -0.017 0.000 1.009 147 T CA -0.785 61.299 62.100 -0.027 0.000 0.989 147 T CB 1.771 70.628 68.868 -0.018 0.000 1.004 147 T HN 0.163 nan 8.240 nan 0.000 0.455 160 E N 3.279 123.492 120.200 0.021 0.000 2.299 160 E HA 0.139 4.540 4.350 0.085 0.000 0.272 160 E C -0.026 176.579 176.600 0.009 0.000 1.043 160 E CA -0.369 56.040 56.400 0.014 0.000 0.895 160 E CB 0.793 30.503 29.700 0.018 0.000 1.011 160 E HN 0.295 nan 8.360 nan 0.000 0.432 161 R N 3.402 123.904 120.500 0.004 0.000 2.410 161 R HA 0.351 4.742 4.340 0.085 0.000 0.288 161 R C -1.235 175.064 176.300 -0.002 0.000 1.051 161 R CA -0.479 55.620 56.100 -0.000 0.000 1.021 161 R CB 1.000 31.299 30.300 -0.002 0.000 1.032 161 R HN 0.316 nan 8.270 nan 0.000 0.481 162 V N 4.752 124.663 119.914 -0.005 0.000 2.638 162 V HA 0.352 4.522 4.120 0.085 0.000 0.306 162 V C -0.781 175.306 176.094 -0.011 0.000 1.052 162 V CA -0.855 61.441 62.300 -0.007 0.000 0.885 162 V CB 2.106 33.925 31.823 -0.007 0.000 0.999 162 V HN 0.514 nan 8.190 nan 0.000 0.424 163 V N 6.186 126.094 119.914 -0.010 0.000 2.448 163 V HA 0.619 4.790 4.120 0.085 0.000 0.295 163 V C -0.379 175.708 176.094 -0.011 0.000 1.025 163 V CA -0.379 61.913 62.300 -0.012 0.000 0.859 163 V CB 1.571 33.387 31.823 -0.012 0.000 0.988 163 V HN 0.662 nan 8.190 nan 0.000 0.431 164 L N 5.650 126.865 121.223 -0.013 0.000 2.393 164 L HA 0.585 4.976 4.340 0.085 0.000 0.260 164 L C -2.722 174.145 176.870 -0.004 0.000 1.002 164 L CA -2.081 52.753 54.840 -0.010 0.000 0.818 164 L CB 3.188 45.237 42.059 -0.016 0.000 1.369 164 L HN 0.384 nan 8.230 nan 0.000 0.412 165 P HA 0.125 nan 4.420 nan 0.000 0.268 165 P C 0.872 178.186 177.300 0.024 0.000 1.204 165 P CA -0.137 62.967 63.100 0.007 0.000 0.768 165 P CB 0.669 32.371 31.700 0.004 0.000 0.842 166 L N 2.728 123.976 121.223 0.040 0.000 2.064 166 L HA -0.337 4.054 4.340 0.085 0.000 0.216 166 L C 2.304 179.256 176.870 0.135 0.000 1.077 166 L CA 2.269 57.173 54.840 0.107 0.000 0.766 166 L CB -0.992 41.120 42.059 0.088 0.000 0.890 166 L HN 0.456 nan 8.230 nan 0.000 0.435 167 A N -0.210 122.646 122.820 0.060 0.000 1.948 167 A HA -0.286 4.084 4.320 0.085 0.000 0.220 167 A C 2.163 179.778 177.584 0.052 0.000 1.177 167 A CA 2.147 54.212 52.037 0.048 0.000 0.636 167 A CB -0.461 18.547 19.000 0.013 0.000 0.815 167 A HN 0.475 nan 8.150 nan 0.000 0.449 168 E N -0.237 119.981 120.200 0.031 0.000 2.107 168 E HA -0.063 4.338 4.350 0.085 0.000 0.191 168 E C 1.715 178.307 176.600 -0.013 0.000 0.982 168 E CA 1.331 57.736 56.400 0.008 0.000 0.809 168 E CB -0.346 29.353 29.700 -0.001 0.000 0.756 168 E HN 0.242 nan 8.360 nan 0.000 0.459 169 V N 0.199 120.102 119.914 -0.018 0.000 2.358 169 V HA -0.220 3.951 4.120 0.085 0.000 0.246 169 V C 1.772 177.727 176.094 -0.233 0.000 1.047 169 V CA 1.815 64.044 62.300 -0.119 0.000 1.035 169 V CB -0.647 31.096 31.823 -0.133 0.000 0.658 169 V HN 0.332 nan 8.190 nan 0.000 0.452 170 Y N -0.083 120.141 120.300 -0.128 0.000 2.395 170 Y HA -0.036 4.566 4.550 0.086 0.000 0.293 170 Y C 2.642 178.454 175.900 -0.146 0.000 1.123 170 Y CA 1.263 59.250 58.100 -0.188 0.000 1.227 170 Y CB -0.251 38.089 38.460 -0.200 0.000 1.012 170 Y HN 0.063 nan 8.280 nan 0.000 0.552 171 R N 0.297 120.811 120.500 0.022 0.000 2.091 171 R HA -0.207 4.184 4.340 0.085 0.000 0.238 171 R C 1.885 178.166 176.300 -0.031 0.000 1.136 171 R CA 1.863 57.964 56.100 0.001 0.000 0.959 171 R CB -0.301 30.003 30.300 0.007 0.000 0.856 171 R HN 0.337 nan 8.270 nan 0.000 0.437 172 M N 0.318 119.879 119.600 -0.066 0.000 2.132 172 M HA -0.166 4.364 4.480 0.085 0.000 0.263 172 M C 2.253 178.497 176.300 -0.094 0.000 1.065 172 M CA 1.082 56.339 55.300 -0.072 0.000 1.122 172 M CB -0.315 32.233 32.600 -0.086 0.000 1.365 172 M HN 0.181 nan 8.290 nan 0.000 0.411 173 L N 0.987 122.097 121.223 -0.188 0.000 1.956 173 L HA -0.233 4.158 4.340 0.085 0.000 0.216 173 L C 2.102 178.933 176.870 -0.066 0.000 1.073 173 L CA 2.072 56.771 54.840 -0.234 0.000 0.762 173 L CB -0.691 41.024 42.059 -0.573 0.000 0.889 173 L HN 0.283 nan 8.230 nan 0.000 0.433 174 E N -0.607 119.567 120.200 -0.043 0.000 2.160 174 E HA -0.211 4.190 4.350 0.085 0.000 0.195 174 E C 2.024 178.678 176.600 0.089 0.000 0.991 174 E CA 1.052 57.514 56.400 0.104 0.000 0.810 174 E CB -0.329 29.433 29.700 0.103 0.000 0.742 174 E HN 0.675 nan 8.360 nan 0.000 0.466 175 A N 0.252 123.095 122.820 0.039 0.000 2.066 175 A HA 0.137 4.508 4.320 0.085 0.000 0.218 175 A C 1.890 179.494 177.584 0.034 0.000 1.157 175 A CA 1.118 53.175 52.037 0.033 0.000 0.670 175 A CB -0.228 18.781 19.000 0.014 0.000 0.804 175 A HN 0.367 nan 8.150 nan 0.000 0.453 176 G N -1.102 107.720 108.800 0.037 0.000 2.144 176 G HA2 -0.220 3.791 3.960 0.085 0.000 0.218 176 G HA3 -0.220 3.791 3.960 0.085 0.000 0.218 176 G C 0.433 175.341 174.900 0.014 0.000 0.988 176 G CA 0.522 45.643 45.100 0.035 0.000 0.659 176 G HN 0.541 nan 8.290 nan 0.000 0.522 177 E N -0.412 119.787 120.200 -0.002 0.000 2.358 177 E HA 0.120 4.521 4.350 0.085 0.000 0.195 177 E C 0.938 177.527 176.600 -0.017 0.000 1.010 177 E CA 0.297 56.691 56.400 -0.010 0.000 0.856 177 E CB 0.208 29.898 29.700 -0.017 0.000 0.795 177 E HN 0.547 nan 8.360 nan 0.000 0.504 178 I N 1.984 122.539 120.570 -0.026 0.000 2.291 178 I HA 0.057 4.278 4.170 0.085 0.000 0.292 178 I C 0.850 176.969 176.117 0.002 0.000 1.064 178 I CA 0.382 61.668 61.300 -0.024 0.000 1.269 178 I CB 0.987 38.952 38.000 -0.058 0.000 1.418 178 I HN 0.053 nan 8.210 nan 0.000 0.485 179 Q N 2.083 121.887 119.800 0.006 0.000 2.398 179 Q HA -0.038 4.353 4.340 0.085 0.000 0.204 179 Q C 0.145 176.159 176.000 0.022 0.000 0.932 179 Q CA 0.351 56.161 55.803 0.012 0.000 0.916 179 Q CB 0.344 29.083 28.738 0.002 0.000 1.024 179 Q HN 0.602 nan 8.270 nan 0.000 0.504 180 D N -0.266 120.155 120.400 0.035 0.000 2.325 180 D HA 0.070 4.760 4.640 0.085 0.000 0.251 180 D C 1.069 177.412 176.300 0.071 0.000 1.196 180 D CA 0.095 54.134 54.000 0.065 0.000 0.866 180 D CB 1.159 42.015 40.800 0.093 0.000 1.101 180 D HN 0.132 nan 8.370 nan 0.000 0.476 181 G N 4.407 113.244 108.800 0.063 0.000 2.446 181 G HA2 -0.194 3.817 3.960 0.085 0.000 0.217 181 G HA3 -0.194 3.817 3.960 0.085 0.000 0.217 181 G C -0.751 174.156 174.900 0.011 0.000 1.168 181 G CA 0.396 45.515 45.100 0.031 0.000 0.771 181 G HN 0.494 nan 8.290 nan 0.000 0.551 182 P HA -0.048 nan 4.420 nan 0.000 0.215 182 P C 2.317 179.629 177.300 0.020 0.000 1.157 182 P CA 1.765 64.887 63.100 0.036 0.000 0.868 182 P CB -0.112 31.599 31.700 0.018 0.000 0.788 183 S N -0.606 115.193 115.700 0.166 0.000 2.370 183 S HA -0.151 4.369 4.470 0.085 0.000 0.226 183 S C 2.081 176.718 174.600 0.063 0.000 1.033 183 S CA 1.755 60.061 58.200 0.177 0.000 1.011 183 S CB -1.141 62.155 63.200 0.159 0.000 0.852 183 S HN 0.179 nan 8.310 nan 0.000 0.457 184 S N 1.663 117.388 115.700 0.041 0.000 2.356 184 S HA -0.054 4.467 4.470 0.085 0.000 0.223 184 S C 1.828 176.503 174.600 0.126 0.000 1.032 184 S CA 1.026 59.252 58.200 0.043 0.000 1.005 184 S CB -0.558 62.709 63.200 0.111 0.000 0.867 184 S HN 0.327 nan 8.310 nan 0.000 0.449 185 L N 2.053 123.306 121.223 0.050 0.000 2.042 185 L HA -0.131 4.260 4.340 0.085 0.000 0.210 185 L C 2.234 179.129 176.870 0.042 0.000 1.076 185 L CA 1.968 56.792 54.840 -0.026 0.000 0.749 185 L CB -1.620 40.148 42.059 -0.485 0.000 0.893 185 L HN 0.247 nan 8.230 nan 0.000 0.432 186 T N -0.068 114.515 114.554 0.048 0.000 2.652 186 T HA -0.223 4.178 4.350 0.085 0.000 0.267 186 T C 1.998 176.770 174.700 0.119 0.000 1.039 186 T CA 1.955 64.139 62.100 0.140 0.000 1.153 186 T CB -0.451 68.542 68.868 0.209 0.000 0.863 186 T HN 0.314 nan 8.240 nan 0.000 0.428 187 L N -0.948 120.291 121.223 0.027 0.000 2.013 187 L HA -0.158 4.233 4.340 0.085 0.000 0.212 187 L C 2.524 179.424 176.870 0.049 0.000 1.073 187 L CA 1.681 56.467 54.840 -0.090 0.000 0.753 187 L CB -0.569 41.221 42.059 -0.447 0.000 0.890 187 L HN 0.377 nan 8.230 nan 0.000 0.432 188 W N 0.030 121.379 121.300 0.082 0.000 2.335 188 W HA -0.227 4.482 4.660 0.082 0.000 0.311 188 W C 2.798 179.374 176.519 0.095 0.000 1.213 188 W CA 1.005 58.416 57.345 0.110 0.000 1.274 188 W CB -0.327 29.146 29.460 0.023 0.000 1.148 188 W HN 0.163 nan 8.180 nan 0.000 0.498 189 Q N -0.567 119.412 119.800 0.298 0.000 2.234 189 Q HA -0.147 4.243 4.340 0.085 0.000 0.206 189 Q C 2.144 178.248 176.000 0.174 0.000 0.980 189 Q CA 1.423 57.347 55.803 0.201 0.000 0.869 189 Q CB -0.401 28.435 28.738 0.164 0.000 0.912 189 Q HN 0.317 nan 8.270 nan 0.000 0.436 190 A N 0.322 123.251 122.820 0.182 0.000 2.238 190 A HA 0.016 4.386 4.320 0.085 0.000 0.210 190 A C 1.800 179.446 177.584 0.104 0.000 1.179 190 A CA -0.016 52.108 52.037 0.145 0.000 0.827 190 A CB -0.074 19.020 19.000 0.156 0.000 0.856 190 A HN 0.150 nan 8.150 nan 0.000 0.488 191 R N -0.028 120.536 120.500 0.108 0.000 2.092 191 R HA -0.094 4.297 4.340 0.085 0.000 0.231 191 R C 2.135 178.392 176.300 -0.072 0.000 1.119 191 R CA 1.477 57.535 56.100 -0.070 0.000 0.970 191 R CB -0.490 29.772 30.300 -0.063 0.000 0.864 191 R HN 0.435 nan 8.270 nan 0.000 0.440 192 G N 0.316 109.124 108.800 0.013 0.000 2.418 192 G HA2 -0.308 3.703 3.960 0.085 0.000 0.217 192 G HA3 -0.308 3.703 3.960 0.085 0.000 0.217 192 G C 1.284 176.179 174.900 -0.007 0.000 1.158 192 G CA 0.857 45.961 45.100 0.007 0.000 0.771 192 G HN 0.364 nan 8.290 nan 0.000 0.545 193 E N 0.384 120.589 120.200 0.008 0.000 2.077 193 E HA -0.021 4.380 4.350 0.085 0.000 0.193 193 E C 2.523 179.113 176.600 -0.018 0.000 0.989 193 E CA 0.692 57.096 56.400 0.007 0.000 0.800 193 E CB -0.370 29.349 29.700 0.031 0.000 0.746 193 E HN 0.453 nan 8.360 nan 0.000 0.452 194 L N -0.257 120.941 121.223 -0.042 0.000 2.093 194 L HA -0.130 4.261 4.340 0.085 0.000 0.208 194 L C 2.415 179.231 176.870 -0.090 0.000 1.085 194 L CA 1.545 56.342 54.840 -0.072 0.000 0.755 194 L CB -0.631 41.362 42.059 -0.109 0.000 0.904 194 L HN 0.175 nan 8.230 nan 0.000 0.435 195 T N -0.866 113.624 114.554 -0.106 0.000 2.674 195 T HA -0.217 4.184 4.350 0.085 0.000 0.265 195 T C 2.003 176.673 174.700 -0.050 0.000 1.039 195 T CA 1.213 63.260 62.100 -0.088 0.000 1.150 195 T CB -0.220 68.594 68.868 -0.089 0.000 0.864 195 T HN 0.192 nan 8.240 nan 0.000 0.427 196 R N 0.810 121.289 120.500 -0.034 0.000 2.134 196 R HA -0.127 4.263 4.340 0.085 0.000 0.248 196 R C 2.388 178.676 176.300 -0.020 0.000 1.143 196 R CA 1.717 57.806 56.100 -0.019 0.000 0.957 196 R CB -0.107 30.188 30.300 -0.008 0.000 0.867 196 R HN 0.293 nan 8.270 nan 0.000 0.441 197 R N -1.382 119.103 120.500 -0.025 0.000 2.313 197 R HA 0.074 4.465 4.340 0.085 0.000 0.199 197 R C 1.142 177.425 176.300 -0.028 0.000 0.958 197 R CA 0.563 56.649 56.100 -0.023 0.000 1.047 197 R CB 0.436 30.723 30.300 -0.023 0.000 0.955 197 R HN 0.561 nan 8.270 nan 0.000 0.481 198 G N 0.790 109.569 108.800 -0.036 0.000 2.162 198 G HA2 -0.297 3.714 3.960 0.085 0.000 0.260 198 G HA3 -0.297 3.714 3.960 0.085 0.000 0.260 198 G C 0.706 175.581 174.900 -0.041 0.000 0.976 198 G CA 0.237 45.315 45.100 -0.037 0.000 0.655 198 G HN 0.295 nan 8.290 nan 0.000 0.533 199 L N -1.357 119.839 121.223 -0.045 0.000 2.275 199 L HA 0.359 4.750 4.340 0.085 0.000 0.215 199 L C 1.420 178.255 176.870 -0.058 0.000 1.119 199 L CA 0.997 55.810 54.840 -0.044 0.000 0.790 199 L CB -0.143 41.892 42.059 -0.040 0.000 0.919 199 L HN 0.440 nan 8.230 nan 0.000 0.443 200 L N 0.000 121.170 121.223 -0.089 0.000 2.949 200 L HA 0.000 4.391 4.340 0.085 0.000 0.249 200 L CA 0.000 54.763 54.840 -0.128 0.000 0.813 200 L CB 0.000 41.907 42.059 -0.253 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502