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 2noq_1_F DATA FIRST_RESID 75 DATA SEQUENCE RYANKRFRKA QCPIIERLTN SLMMNGRNNG KKLKAVRIIK HTLDIINVLT DATA SEQUENCE DQNPIQVVVD AITNTGPRED TTRVGGGGAA RRQAVDVSPL RRVNQAIALL DATA SEQUENCE TIGAREAAFR NIKTIAETLA EELINAAKGS STSYAIKKKD ELERVAKSNR 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 75 R HA 0.000 nan 4.340 nan 0.000 0.208 75 R C 0.000 176.327 176.300 0.044 0.000 0.893 75 R CA 0.000 56.124 56.100 0.041 0.000 0.921 75 R CB 0.000 30.341 30.300 0.068 0.000 0.687 76 Y N 1.448 121.741 120.300 -0.011 0.000 2.145 76 Y HA 0.170 4.720 4.550 -0.000 0.000 0.286 76 Y C 0.702 176.596 175.900 -0.010 0.000 1.145 76 Y CA 2.087 60.181 58.100 -0.010 0.000 1.148 76 Y CB 0.283 38.736 38.460 -0.013 0.000 0.981 76 Y HN 0.589 nan 8.280 nan 0.000 0.507 77 A N -0.776 122.147 122.820 0.171 0.000 2.456 77 A HA 0.308 4.628 4.320 0.000 0.000 0.294 77 A C -1.255 176.373 177.584 0.073 0.000 1.057 77 A CA -0.484 51.608 52.037 0.092 0.000 0.623 77 A CB -0.444 18.645 19.000 0.149 0.000 1.338 77 A HN 0.433 nan 8.150 nan 0.000 0.464 78 N N 0.394 119.121 118.700 0.045 0.000 2.482 78 N HA 0.404 5.144 4.740 0.000 0.000 0.260 78 N C -0.458 175.050 175.510 -0.004 0.000 1.236 78 N CA -0.256 52.807 53.050 0.022 0.000 0.938 78 N CB 0.297 38.804 38.487 0.033 0.000 1.128 78 N HN 0.565 nan 8.380 nan 0.000 0.448 79 K N 1.018 121.377 120.400 -0.069 0.000 2.412 79 K HA 0.004 4.324 4.320 0.000 0.000 0.284 79 K C 0.071 176.527 176.600 -0.239 0.000 1.046 79 K CA -0.132 56.051 56.287 -0.172 0.000 0.999 79 K CB 0.291 32.624 32.500 -0.279 0.000 0.941 79 K HN 0.619 nan 8.250 nan 0.000 0.474 80 R N 2.364 122.767 120.500 -0.161 0.000 2.404 80 R HA 0.273 4.613 4.340 0.000 0.000 0.291 80 R C -0.882 175.301 176.300 -0.195 0.000 1.025 80 R CA -0.644 55.407 56.100 -0.083 0.000 0.991 80 R CB 0.480 30.790 30.300 0.018 0.000 1.053 80 R HN 0.178 nan 8.270 nan 0.000 0.479 81 F N 1.503 121.459 119.950 0.009 0.000 2.429 81 F HA 0.330 4.857 4.527 0.000 0.000 0.348 81 F C 0.898 176.700 175.800 0.004 0.000 1.109 81 F CA -0.255 57.748 58.000 0.006 0.000 1.232 81 F CB 0.967 39.970 39.000 0.005 0.000 1.157 81 F HN 0.347 nan 8.300 nan 0.000 0.564 82 R N 2.323 122.906 120.500 0.139 0.000 2.532 82 R HA 0.335 4.675 4.340 0.000 0.000 0.295 82 R C -0.551 175.801 176.300 0.086 0.000 0.968 82 R CA -1.345 54.803 56.100 0.079 0.000 0.916 82 R CB 1.361 31.677 30.300 0.028 0.000 1.124 82 R HN 0.403 nan 8.270 nan 0.000 0.463 83 K N 1.817 122.253 120.400 0.060 0.000 2.401 83 K HA 0.254 4.574 4.320 0.000 0.000 0.278 83 K C -0.207 176.414 176.600 0.034 0.000 1.018 83 K CA -0.127 56.188 56.287 0.046 0.000 0.981 83 K CB 0.809 33.327 32.500 0.031 0.000 0.933 83 K HN 0.606 nan 8.250 nan 0.000 0.477 84 A N 3.438 126.276 122.820 0.031 0.000 2.386 84 A HA 0.094 4.414 4.320 0.000 0.000 0.246 84 A C 0.141 177.733 177.584 0.013 0.000 1.089 84 A CA -0.341 51.710 52.037 0.023 0.000 0.790 84 A CB 0.062 19.074 19.000 0.020 0.000 1.042 84 A HN 0.758 nan 8.150 nan 0.000 0.497 85 Q N -0.432 119.373 119.800 0.007 0.000 2.364 85 Q HA 0.087 4.427 4.340 0.000 0.000 0.267 85 Q C 1.153 177.152 176.000 -0.002 0.000 0.999 85 Q CA -0.067 55.736 55.803 0.001 0.000 0.886 85 Q CB 0.829 29.565 28.738 -0.004 0.000 1.243 85 Q HN 0.795 nan 8.270 nan 0.000 0.415 86 C N 3.412 122.709 119.300 -0.005 0.000 2.432 86 C HA -0.116 4.344 4.460 0.000 0.000 0.277 86 C C -0.103 174.881 174.990 -0.010 0.000 1.249 86 C CA 0.438 59.452 59.018 -0.006 0.000 1.725 86 C CB -1.523 26.212 27.740 -0.008 0.000 2.028 86 C HN 0.762 nan 8.230 nan 0.000 0.477 87 P HA 0.078 nan 4.420 nan 0.000 0.214 87 P C 0.377 177.668 177.300 -0.014 0.000 1.162 87 P CA 1.045 64.134 63.100 -0.019 0.000 0.874 87 P CB 0.079 31.762 31.700 -0.029 0.000 0.784 88 I N -0.778 119.785 120.570 -0.012 0.000 2.436 88 I HA 0.302 4.472 4.170 0.000 0.000 0.289 88 I C -0.553 175.562 176.117 -0.004 0.000 1.010 88 I CA -1.505 59.790 61.300 -0.008 0.000 1.098 88 I CB 1.348 39.343 38.000 -0.009 0.000 1.266 88 I HN -0.271 nan 8.210 nan 0.000 0.434 89 I N 7.782 128.352 120.570 -0.001 0.000 2.280 89 I HA 0.275 4.445 4.170 0.000 0.000 0.287 89 I C -0.465 175.656 176.117 0.007 0.000 1.121 89 I CA 0.456 61.758 61.300 0.003 0.000 1.798 89 I CB -0.941 37.061 38.000 0.003 0.000 1.489 89 I HN 0.388 nan 8.210 nan 0.000 0.805 90 E N 4.876 125.080 120.200 0.006 0.000 2.158 90 E HA 0.266 4.616 4.350 0.000 0.000 0.271 90 E C 0.890 177.497 176.600 0.011 0.000 0.911 90 E CA -0.413 55.992 56.400 0.008 0.000 0.767 90 E CB 1.303 31.005 29.700 0.004 0.000 1.120 90 E HN 0.518 nan 8.360 nan 0.000 0.405 91 R N 2.040 122.551 120.500 0.019 0.000 2.075 91 R HA -0.106 4.234 4.340 0.000 0.000 0.232 91 R C 1.323 177.630 176.300 0.011 0.000 1.126 91 R CA 0.866 56.980 56.100 0.024 0.000 0.963 91 R CB -0.427 29.898 30.300 0.041 0.000 0.858 91 R HN 0.217 nan 8.270 nan 0.000 0.435 92 L N 1.830 123.057 121.223 0.007 0.000 2.127 92 L HA -0.100 4.240 4.340 0.000 0.000 0.211 92 L C 2.426 179.294 176.870 -0.003 0.000 1.089 92 L CA 1.952 56.792 54.840 -0.000 0.000 0.757 92 L CB -0.823 41.236 42.059 -0.000 0.000 0.899 92 L HN 0.236 nan 8.230 nan 0.000 0.434 93 T N -1.156 113.398 114.554 -0.001 0.000 2.746 93 T HA -0.213 4.137 4.350 0.000 0.000 0.267 93 T C 1.776 176.474 174.700 -0.004 0.000 1.039 93 T CA 1.715 63.813 62.100 -0.003 0.000 1.142 93 T CB -0.412 68.454 68.868 -0.004 0.000 0.866 93 T HN 0.384 nan 8.240 nan 0.000 0.444 94 N N 0.496 119.195 118.700 -0.001 0.000 2.120 94 N HA -0.121 4.619 4.740 0.000 0.000 0.188 94 N C 2.052 177.558 175.510 -0.006 0.000 1.024 94 N CA 1.376 54.425 53.050 -0.001 0.000 0.852 94 N CB -0.222 38.268 38.487 0.005 0.000 1.003 94 N HN 0.202 nan 8.380 nan 0.000 0.424 95 S N -0.274 115.420 115.700 -0.009 0.000 2.359 95 S HA -0.140 4.330 4.470 0.000 0.000 0.224 95 S C 1.829 176.420 174.600 -0.016 0.000 1.035 95 S CA 1.095 59.284 58.200 -0.017 0.000 1.018 95 S CB -0.513 62.673 63.200 -0.022 0.000 0.876 95 S HN 0.412 nan 8.310 nan 0.000 0.448 96 L N 1.666 122.882 121.223 -0.011 0.000 2.042 96 L HA -0.008 4.332 4.340 0.000 0.000 0.210 96 L C 2.383 179.249 176.870 -0.007 0.000 1.076 96 L CA 2.206 57.041 54.840 -0.008 0.000 0.749 96 L CB -0.698 41.358 42.059 -0.005 0.000 0.893 96 L HN 0.393 nan 8.230 nan 0.000 0.432 97 M N -1.066 118.530 119.600 -0.006 0.000 2.159 97 M HA -0.219 4.261 4.480 0.000 0.000 0.263 97 M C 2.187 178.484 176.300 -0.006 0.000 1.063 97 M CA 1.937 57.235 55.300 -0.003 0.000 1.110 97 M CB -0.423 32.175 32.600 -0.003 0.000 1.374 97 M HN 0.400 nan 8.290 nan 0.000 0.411 98 M N -0.141 119.452 119.600 -0.011 0.000 2.159 98 M HA -0.231 4.249 4.480 0.000 0.000 0.263 98 M C 1.726 178.014 176.300 -0.019 0.000 1.063 98 M CA 1.516 56.806 55.300 -0.016 0.000 1.110 98 M CB -0.829 31.757 32.600 -0.024 0.000 1.374 98 M HN 0.415 nan 8.290 nan 0.000 0.411 99 N N 0.155 118.844 118.700 -0.018 0.000 2.166 99 N HA -0.113 4.627 4.740 0.000 0.000 0.186 99 N C 1.817 177.320 175.510 -0.012 0.000 1.019 99 N CA 1.355 54.394 53.050 -0.018 0.000 0.856 99 N CB -0.223 38.255 38.487 -0.014 0.000 0.993 99 N HN 0.414 nan 8.380 nan 0.000 0.426 100 G N 2.202 110.999 108.800 -0.006 0.000 2.402 100 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 100 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 100 G C 0.683 175.582 174.900 -0.001 0.000 1.162 100 G CA 0.091 45.191 45.100 -0.001 0.000 0.777 100 G HN 0.385 nan 8.290 nan 0.000 0.539 101 R N 0.548 121.046 120.500 -0.003 0.000 2.643 101 R HA 0.336 4.676 4.340 0.000 0.000 0.270 101 R C -0.474 175.823 176.300 -0.006 0.000 1.061 101 R CA 0.211 56.310 56.100 -0.002 0.000 1.107 101 R CB 0.015 30.313 30.300 -0.002 0.000 0.999 101 R HN 0.506 nan 8.270 nan 0.000 0.460 102 N N -0.294 118.404 118.700 -0.003 0.000 2.331 102 N HA 0.242 4.982 4.740 0.000 0.000 0.280 102 N C -1.318 174.191 175.510 -0.002 0.000 1.155 102 N CA -1.116 51.931 53.050 -0.005 0.000 0.822 102 N CB 1.671 40.155 38.487 -0.005 0.000 1.619 102 N HN 0.843 nan 8.380 nan 0.000 0.476 103 N N -0.143 118.556 118.700 -0.002 0.000 2.800 103 N HA -0.159 4.581 4.740 0.000 0.000 0.250 103 N C 0.732 176.243 175.510 0.002 0.000 1.078 103 N CA 1.197 54.247 53.050 0.001 0.000 0.804 103 N CB -1.197 37.290 38.487 0.001 0.000 1.135 103 N HN 1.165 nan 8.380 nan 0.000 0.565 104 G N -0.219 108.582 108.800 0.001 0.000 2.168 104 G HA2 -0.398 3.562 3.960 0.000 0.000 0.257 104 G HA3 -0.398 3.562 3.960 0.000 0.000 0.257 104 G C -0.008 174.894 174.900 0.004 0.000 0.997 104 G CA 0.781 45.882 45.100 0.002 0.000 0.708 104 G HN 0.495 nan 8.290 nan 0.000 0.520 105 K N 0.482 120.884 120.400 0.004 0.000 2.155 105 K HA 0.213 4.533 4.320 0.000 0.000 0.240 105 K C 1.481 178.086 176.600 0.008 0.000 1.193 105 K CA -0.426 55.865 56.287 0.007 0.000 1.104 105 K CB 0.395 32.899 32.500 0.007 0.000 1.558 105 K HN 0.075 nan 8.250 nan 0.000 0.313 106 K N 1.257 121.661 120.400 0.007 0.000 2.097 106 K HA -0.153 4.167 4.320 0.000 0.000 0.206 106 K C 1.898 178.504 176.600 0.010 0.000 1.049 106 K CA 1.251 57.542 56.287 0.007 0.000 0.933 106 K CB -0.389 32.114 32.500 0.006 0.000 0.717 106 K HN 0.471 nan 8.250 nan 0.000 0.442 107 L N -0.699 120.531 121.223 0.013 0.000 2.017 107 L HA -0.064 4.276 4.340 0.000 0.000 0.208 107 L C 1.943 178.829 176.870 0.026 0.000 1.073 107 L CA 1.351 56.202 54.840 0.017 0.000 0.745 107 L CB -0.740 41.330 42.059 0.018 0.000 0.894 107 L HN -0.120 nan 8.230 nan 0.000 0.432 108 K N 1.474 121.889 120.400 0.025 0.000 2.097 108 K HA -0.004 4.316 4.320 0.000 0.000 0.206 108 K C 2.333 178.956 176.600 0.037 0.000 1.049 108 K CA 1.680 57.987 56.287 0.033 0.000 0.933 108 K CB -0.829 31.684 32.500 0.022 0.000 0.717 108 K HN 0.475 nan 8.250 nan 0.000 0.442 109 A N 0.847 123.682 122.820 0.024 0.000 1.902 109 A HA -0.152 4.168 4.320 0.000 0.000 0.217 109 A C 2.371 179.969 177.584 0.022 0.000 1.181 109 A CA 2.003 54.052 52.037 0.020 0.000 0.623 109 A CB -1.082 17.924 19.000 0.010 0.000 0.818 109 A HN 0.162 nan 8.150 nan 0.000 0.443 110 V N -1.867 118.057 119.914 0.017 0.000 2.358 110 V HA -0.230 3.890 4.120 0.000 0.000 0.246 110 V C 2.233 178.333 176.094 0.009 0.000 1.047 110 V CA 2.027 64.331 62.300 0.006 0.000 1.035 110 V CB -1.046 30.776 31.823 -0.002 0.000 0.658 110 V HN 0.506 nan 8.190 nan 0.000 0.452 111 R N 0.090 120.616 120.500 0.043 0.000 2.083 111 R HA -0.009 4.331 4.340 0.000 0.000 0.237 111 R C 2.474 178.890 176.300 0.192 0.000 1.137 111 R CA 2.163 58.324 56.100 0.102 0.000 0.951 111 R CB -0.597 29.831 30.300 0.214 0.000 0.851 111 R HN 0.617 nan 8.270 nan 0.000 0.434 112 I N 0.762 121.418 120.570 0.144 0.000 2.208 112 I HA -0.294 3.876 4.170 0.000 0.000 0.245 112 I C 1.644 177.817 176.117 0.092 0.000 1.097 112 I CA 1.519 62.897 61.300 0.131 0.000 1.363 112 I CB 0.053 38.093 38.000 0.068 0.000 1.051 112 I HN 0.067 nan 8.210 nan 0.000 0.413 113 I N 1.058 121.654 120.570 0.042 0.000 2.286 113 I HA -0.267 3.903 4.170 0.000 0.000 0.248 113 I C 2.421 178.532 176.117 -0.010 0.000 1.115 113 I CA 1.314 62.623 61.300 0.015 0.000 1.392 113 I CB -0.859 37.142 38.000 0.001 0.000 1.065 113 I HN 0.170 nan 8.210 nan 0.000 0.418 114 K N 0.107 120.472 120.400 -0.058 0.000 2.057 114 K HA -0.170 4.150 4.320 0.000 0.000 0.206 114 K C 2.184 178.689 176.600 -0.159 0.000 1.050 114 K CA 1.641 57.844 56.287 -0.139 0.000 0.935 114 K CB -0.406 31.948 32.500 -0.244 0.000 0.715 114 K HN 0.409 nan 8.250 nan 0.000 0.439 115 H N 0.282 119.350 119.070 -0.003 0.000 2.387 115 H HA -0.085 4.471 4.556 0.000 0.000 0.299 115 H C 2.085 177.410 175.328 -0.006 0.000 1.090 115 H CA 2.020 58.066 56.048 -0.003 0.000 1.332 115 H CB -0.339 29.422 29.762 -0.001 0.000 1.386 115 H HN 0.462 nan 8.280 nan 0.000 0.516 116 T N -0.337 114.274 114.554 0.094 0.000 2.746 116 T HA -0.121 4.229 4.350 0.000 0.000 0.267 116 T C 2.193 176.905 174.700 0.019 0.000 1.039 116 T CA 0.889 63.017 62.100 0.047 0.000 1.142 116 T CB -0.587 68.297 68.868 0.028 0.000 0.866 116 T HN 0.003 nan 8.240 nan 0.000 0.444 117 L N 1.939 123.162 121.223 0.001 0.000 2.079 117 L HA -0.009 4.331 4.340 0.000 0.000 0.210 117 L C 2.316 179.181 176.870 -0.008 0.000 1.081 117 L CA 1.719 56.552 54.840 -0.011 0.000 0.752 117 L CB -0.844 41.200 42.059 -0.026 0.000 0.896 117 L HN 0.242 nan 8.230 nan 0.000 0.433 118 D N -0.754 119.644 120.400 -0.003 0.000 2.178 118 D HA -0.124 4.516 4.640 0.000 0.000 0.202 118 D C 2.352 178.662 176.300 0.016 0.000 0.974 118 D CA 1.051 55.055 54.000 0.007 0.000 0.841 118 D CB -0.087 40.730 40.800 0.029 0.000 0.953 118 D HN 0.294 nan 8.370 nan 0.000 0.478 119 I N 0.377 120.961 120.570 0.022 0.000 2.315 119 I HA -0.184 3.986 4.170 0.000 0.000 0.248 119 I C 2.087 178.202 176.117 -0.003 0.000 1.117 119 I CA 0.707 62.013 61.300 0.011 0.000 1.404 119 I CB -0.123 37.883 38.000 0.010 0.000 1.071 119 I HN -0.018 nan 8.210 nan 0.000 0.419 120 I N 0.729 121.296 120.570 -0.005 0.000 2.394 120 I HA -0.254 3.916 4.170 0.000 0.000 0.251 120 I C 2.176 178.288 176.117 -0.009 0.000 1.136 120 I CA 1.042 62.335 61.300 -0.011 0.000 1.425 120 I CB -0.521 37.473 38.000 -0.010 0.000 1.079 120 I HN 0.308 nan 8.210 nan 0.000 0.425 121 N N 0.800 119.497 118.700 -0.006 0.000 2.106 121 N HA -0.131 4.609 4.740 0.000 0.000 0.188 121 N C 2.039 177.546 175.510 -0.005 0.000 1.029 121 N CA 1.945 54.992 53.050 -0.005 0.000 0.848 121 N CB -0.435 38.050 38.487 -0.004 0.000 1.007 121 N HN 0.367 nan 8.380 nan 0.000 0.423 122 V N -0.275 119.638 119.914 -0.002 0.000 2.244 122 V HA -0.121 3.999 4.120 0.000 0.000 0.244 122 V C 2.340 178.430 176.094 -0.007 0.000 1.042 122 V CA 1.273 63.571 62.300 -0.002 0.000 1.006 122 V CB -1.099 30.724 31.823 0.001 0.000 0.641 122 V HN -0.037 nan 8.190 nan 0.000 0.446 123 L N 0.578 121.794 121.223 -0.011 0.000 2.083 123 L HA 0.046 4.386 4.340 0.000 0.000 0.209 123 L C 1.273 178.134 176.870 -0.015 0.000 1.083 123 L CA 1.811 56.641 54.840 -0.017 0.000 0.752 123 L CB -1.136 40.906 42.059 -0.028 0.000 0.899 123 L HN 0.475 nan 8.230 nan 0.000 0.433 124 T N -1.741 112.805 114.554 -0.014 0.000 2.841 124 T HA 0.125 4.475 4.350 0.000 0.000 0.283 124 T C 0.461 175.156 174.700 -0.009 0.000 1.000 124 T CA -0.588 61.504 62.100 -0.013 0.000 0.977 124 T CB 2.144 71.003 68.868 -0.014 0.000 0.979 124 T HN -0.090 nan 8.240 nan 0.000 0.446 125 D N 1.724 122.119 120.400 -0.008 0.000 2.218 125 D HA -0.057 4.583 4.640 0.000 0.000 0.204 125 D C 0.639 176.935 176.300 -0.006 0.000 0.976 125 D CA 1.234 55.230 54.000 -0.006 0.000 0.853 125 D CB 0.281 41.078 40.800 -0.005 0.000 0.939 125 D HN 0.494 nan 8.370 nan 0.000 0.481 126 Q N 0.525 120.321 119.800 -0.007 0.000 2.417 126 Q HA 0.215 4.555 4.340 0.000 0.000 0.241 126 Q C -0.123 175.873 176.000 -0.007 0.000 1.008 126 Q CA -0.177 55.622 55.803 -0.007 0.000 0.901 126 Q CB 0.421 29.154 28.738 -0.007 0.000 1.259 126 Q HN 0.055 nan 8.270 nan 0.000 0.489 127 N N 2.619 121.315 118.700 -0.007 0.000 2.497 127 N HA 0.048 4.788 4.740 0.000 0.000 0.271 127 N C -1.798 173.707 175.510 -0.008 0.000 1.142 127 N CA -1.362 51.684 53.050 -0.008 0.000 0.965 127 N CB 0.547 39.029 38.487 -0.007 0.000 1.077 127 N HN 0.401 nan 8.380 nan 0.000 0.462 128 P HA -0.188 nan 4.420 nan 0.000 0.216 128 P C 1.524 178.819 177.300 -0.009 0.000 1.153 128 P CA 1.378 64.472 63.100 -0.010 0.000 0.858 128 P CB 0.116 31.809 31.700 -0.012 0.000 0.789 129 I N -2.365 118.199 120.570 -0.009 0.000 2.208 129 I HA -0.239 3.931 4.170 0.000 0.000 0.245 129 I C 2.258 178.372 176.117 -0.006 0.000 1.097 129 I CA 1.617 62.913 61.300 -0.007 0.000 1.363 129 I CB -1.265 36.731 38.000 -0.007 0.000 1.051 129 I HN -0.142 nan 8.210 nan 0.000 0.413 130 Q N 1.375 121.172 119.800 -0.006 0.000 2.119 130 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 130 Q C 2.690 178.687 176.000 -0.005 0.000 0.972 130 Q CA 1.622 57.422 55.803 -0.005 0.000 0.847 130 Q CB -0.600 28.135 28.738 -0.005 0.000 0.903 130 Q HN 0.588 nan 8.270 nan 0.000 0.433 131 V N 1.409 121.319 119.914 -0.006 0.000 2.343 131 V HA -0.214 3.906 4.120 0.000 0.000 0.247 131 V C 2.637 178.727 176.094 -0.006 0.000 1.051 131 V CA 1.766 64.061 62.300 -0.007 0.000 1.036 131 V CB -1.114 30.703 31.823 -0.009 0.000 0.654 131 V HN 0.288 nan 8.190 nan 0.000 0.451 132 V N -1.462 118.449 119.914 -0.006 0.000 2.261 132 V HA -0.187 3.933 4.120 0.000 0.000 0.246 132 V C 2.248 178.340 176.094 -0.003 0.000 1.047 132 V CA 2.160 64.457 62.300 -0.004 0.000 1.015 132 V CB -1.158 30.662 31.823 -0.004 0.000 0.642 132 V HN 0.282 nan 8.190 nan 0.000 0.446 133 V N 1.046 120.958 119.914 -0.003 0.000 2.332 133 V HA -0.267 3.853 4.120 0.000 0.000 0.248 133 V C 2.714 178.806 176.094 -0.003 0.000 1.055 133 V CA 2.596 64.894 62.300 -0.003 0.000 1.038 133 V CB -1.019 30.803 31.823 -0.002 0.000 0.651 133 V HN 0.669 nan 8.190 nan 0.000 0.450 134 D N 0.000 120.398 120.400 -0.003 0.000 2.178 134 D HA -0.130 4.510 4.640 0.000 0.000 0.201 134 D C 2.176 178.474 176.300 -0.004 0.000 0.980 134 D CA 1.472 55.470 54.000 -0.004 0.000 0.842 134 D CB 0.146 40.944 40.800 -0.004 0.000 0.948 134 D HN 0.412 nan 8.370 nan 0.000 0.472 135 A N 1.078 123.896 122.820 -0.003 0.000 1.877 135 A HA -0.142 4.178 4.320 0.000 0.000 0.216 135 A C 2.481 180.064 177.584 -0.001 0.000 1.186 135 A CA 1.058 53.093 52.037 -0.002 0.000 0.620 135 A CB -0.849 18.151 19.000 -0.001 0.000 0.822 135 A HN 0.383 nan 8.150 nan 0.000 0.443 136 I N 0.421 120.990 120.570 -0.001 0.000 2.264 136 I HA -0.270 3.900 4.170 0.000 0.000 0.248 136 I C 2.759 178.874 176.117 -0.003 0.000 1.111 136 I CA 2.207 63.506 61.300 -0.001 0.000 1.382 136 I CB -0.189 37.810 38.000 -0.002 0.000 1.060 136 I HN 0.584 nan 8.210 nan 0.000 0.418 137 T N -1.641 112.911 114.554 -0.003 0.000 2.746 137 T HA -0.207 4.143 4.350 0.000 0.000 0.267 137 T C 1.559 176.256 174.700 -0.005 0.000 1.039 137 T CA 2.068 64.166 62.100 -0.004 0.000 1.142 137 T CB -0.907 67.959 68.868 -0.004 0.000 0.866 137 T HN 0.404 nan 8.240 nan 0.000 0.444 138 N N 1.375 120.072 118.700 -0.005 0.000 2.244 138 N HA -0.043 4.697 4.740 0.000 0.000 0.183 138 N C 2.153 177.659 175.510 -0.008 0.000 1.016 138 N CA 1.774 54.819 53.050 -0.007 0.000 0.866 138 N CB -0.365 38.118 38.487 -0.007 0.000 0.980 138 N HN 0.778 nan 8.380 nan 0.000 0.430 139 T N -2.764 111.787 114.554 -0.005 0.000 3.023 139 T HA 0.077 4.427 4.350 0.000 0.000 0.266 139 T C 1.194 175.891 174.700 -0.005 0.000 1.093 139 T CA 0.214 62.312 62.100 -0.004 0.000 1.129 139 T CB -0.476 68.394 68.868 0.003 0.000 0.899 139 T HN 0.099 nan 8.240 nan 0.000 0.491 140 G N 3.951 112.748 108.800 -0.005 0.000 2.354 140 G HA2 0.491 4.451 3.960 0.000 0.000 0.266 140 G HA3 0.491 4.451 3.960 0.000 0.000 0.266 140 G C -2.669 172.226 174.900 -0.007 0.000 1.242 140 G CA -1.141 43.956 45.100 -0.006 0.000 0.923 140 G HN 0.267 nan 8.290 nan 0.000 0.476 141 P HA 0.164 nan 4.420 nan 0.000 0.281 141 P C 0.638 177.934 177.300 -0.007 0.000 1.252 141 P CA -0.491 62.604 63.100 -0.008 0.000 0.778 141 P CB 1.649 33.345 31.700 -0.008 0.000 0.895 142 R N 2.403 122.899 120.500 -0.007 0.000 2.093 142 R HA 0.132 4.472 4.340 0.000 0.000 0.224 142 R C 0.242 176.539 176.300 -0.005 0.000 1.101 142 R CA 0.721 56.818 56.100 -0.005 0.000 0.979 142 R CB 0.114 30.410 30.300 -0.005 0.000 0.877 142 R HN 0.432 nan 8.270 nan 0.000 0.441 143 E N 0.256 120.453 120.200 -0.005 0.000 2.317 143 E HA 0.260 4.610 4.350 0.000 0.000 0.270 143 E C -1.751 174.846 176.600 -0.005 0.000 0.885 143 E CA -0.850 55.548 56.400 -0.004 0.000 0.760 143 E CB 2.279 31.976 29.700 -0.004 0.000 1.227 143 E HN 0.020 nan 8.360 nan 0.000 0.434 144 D N 0.573 120.971 120.400 -0.003 0.000 2.581 144 D HA 0.311 4.951 4.640 0.000 0.000 0.232 144 D C -1.349 174.950 176.300 -0.002 0.000 1.143 144 D CA -0.406 53.593 54.000 -0.003 0.000 0.881 144 D CB 1.929 42.728 40.800 -0.001 0.000 1.500 144 D HN 0.351 nan 8.370 nan 0.000 0.458 145 T N -0.715 113.838 114.554 -0.001 0.000 2.795 145 T HA 0.711 5.061 4.350 0.000 0.000 0.282 145 T C -0.280 174.421 174.700 0.001 0.000 0.980 145 T CA -0.565 61.535 62.100 -0.000 0.000 1.012 145 T CB 1.207 70.075 68.868 -0.001 0.000 0.936 145 T HN 0.188 nan 8.240 nan 0.000 0.457 146 T N 3.199 117.755 114.554 0.002 0.000 2.863 146 T HA 0.545 4.895 4.350 0.000 0.000 0.285 146 T C 0.350 175.052 174.700 0.003 0.000 1.009 146 T CA -1.032 61.070 62.100 0.003 0.000 0.989 146 T CB 1.250 70.120 68.868 0.003 0.000 1.004 146 T HN 0.871 nan 8.240 nan 0.000 0.455 147 R N 0.947 121.449 120.500 0.004 0.000 2.615 147 R HA 0.803 5.143 4.340 0.000 0.000 0.270 147 R C -0.755 175.546 176.300 0.003 0.000 1.081 147 R CA -0.695 55.407 56.100 0.003 0.000 1.154 147 R CB 0.631 30.934 30.300 0.004 0.000 1.063 147 R HN 0.381 nan 8.270 nan 0.000 0.519 148 V N 0.065 119.981 119.914 0.003 0.000 3.147 148 V HA 0.584 4.704 4.120 0.000 0.000 0.299 148 V C -0.931 175.165 176.094 0.002 0.000 1.302 148 V CA -0.441 61.860 62.300 0.003 0.000 1.015 148 V CB 2.352 34.177 31.823 0.002 0.000 1.086 148 V HN 1.016 nan 8.190 nan 0.000 0.437 149 G N 2.634 111.435 108.800 0.002 0.000 2.329 149 G HA2 0.631 4.591 3.960 0.000 0.000 0.309 149 G HA3 0.631 4.591 3.960 0.000 0.000 0.309 149 G C 0.099 175.000 174.900 0.002 0.000 1.110 149 G CA 0.226 45.327 45.100 0.002 0.000 0.923 149 G HN 1.303 nan 8.290 nan 0.000 0.430 150 G N 0.821 109.622 108.800 0.001 0.000 2.568 150 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 150 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 150 G C 1.237 176.138 174.900 0.001 0.000 1.347 150 G CA 0.132 45.233 45.100 0.001 0.000 1.039 150 G HN 0.770 nan 8.290 nan 0.000 0.523 151 G N -0.880 107.920 108.800 0.001 0.000 2.440 151 G HA2 0.295 4.255 3.960 0.000 0.000 0.218 151 G HA3 0.295 4.255 3.960 0.000 0.000 0.218 151 G C 0.816 175.717 174.900 0.001 0.000 1.154 151 G CA 1.184 46.285 45.100 0.001 0.000 0.767 151 G HN 1.003 nan 8.290 nan 0.000 0.552 152 G N -1.236 107.565 108.800 0.001 0.000 2.530 152 G HA2 0.688 4.648 3.960 0.000 0.000 0.316 152 G HA3 0.688 4.648 3.960 0.000 0.000 0.316 152 G C -0.076 174.825 174.900 0.001 0.000 1.298 152 G CA 0.264 45.365 45.100 0.001 0.000 0.948 152 G HN 1.423 nan 8.290 nan 0.000 0.486 153 A N 0.215 123.036 122.820 0.001 0.000 3.277 153 A HA 0.402 4.722 4.320 0.000 0.000 0.654 153 A C 0.558 178.143 177.584 0.002 0.000 0.495 153 A CA 0.339 52.377 52.037 0.002 0.000 0.233 153 A CB -0.933 18.068 19.000 0.001 0.000 3.774 153 A HN 2.713 nan 8.150 nan 0.000 0.535 154 A N 1.638 124.459 122.820 0.002 0.000 2.280 154 A HA 0.624 4.944 4.320 0.000 0.000 0.320 154 A C 0.587 178.172 177.584 0.002 0.000 1.366 154 A CA 0.300 52.338 52.037 0.002 0.000 0.938 154 A CB -0.063 18.939 19.000 0.003 0.000 1.157 154 A HN 1.605 nan 8.150 nan 0.000 0.536 155 R N 2.214 122.715 120.500 0.002 0.000 2.582 155 R HA 0.472 4.812 4.340 0.000 0.000 0.271 155 R C -0.797 175.504 176.300 0.001 0.000 1.078 155 R CA -0.457 55.644 56.100 0.001 0.000 1.127 155 R CB 0.871 31.172 30.300 0.001 0.000 1.038 155 R HN 0.594 nan 8.270 nan 0.000 0.500 156 R N 2.123 122.624 120.500 0.001 0.000 2.230 156 R HA 0.044 4.384 4.340 0.000 0.000 0.337 156 R C -0.561 175.739 176.300 0.001 0.000 1.063 156 R CA -0.676 55.424 56.100 0.001 0.000 0.935 156 R CB 1.130 31.430 30.300 0.001 0.000 1.121 156 R HN 0.550 nan 8.270 nan 0.000 0.486 157 Q N 2.498 122.299 119.800 0.001 0.000 2.304 157 Q HA 0.307 4.647 4.340 0.000 0.000 0.260 157 Q C -0.825 175.176 176.000 0.000 0.000 0.965 157 Q CA -0.095 55.709 55.803 0.001 0.000 0.898 157 Q CB 1.350 30.089 28.738 0.001 0.000 1.196 157 Q HN 0.661 nan 8.270 nan 0.000 0.402 158 A N 3.547 126.367 122.820 -0.000 0.000 2.340 158 A HA 0.681 5.001 4.320 0.000 0.000 0.268 158 A C -0.854 176.729 177.584 -0.001 0.000 1.100 158 A CA -0.349 51.688 52.037 -0.001 0.000 0.803 158 A CB 1.037 20.035 19.000 -0.002 0.000 1.043 158 A HN 0.760 nan 8.150 nan 0.000 0.488 159 V N 1.577 121.491 119.914 -0.001 0.000 3.242 159 V HA 0.385 4.505 4.120 0.000 0.000 0.298 159 V C -1.284 174.809 176.094 -0.001 0.000 1.352 159 V CA -0.820 61.480 62.300 -0.000 0.000 1.052 159 V CB 2.271 34.094 31.823 0.000 0.000 1.101 159 V HN 1.006 nan 8.190 nan 0.000 0.446 160 D N 0.906 121.306 120.400 -0.001 0.000 2.384 160 D HA 0.443 5.083 4.640 0.000 0.000 0.244 160 D C -0.562 175.737 176.300 -0.001 0.000 1.251 160 D CA 0.274 54.273 54.000 -0.001 0.000 0.961 160 D CB 1.589 42.389 40.800 -0.001 0.000 1.116 160 D HN 0.377 nan 8.370 nan 0.000 0.484 161 V N 0.091 120.004 119.914 -0.002 0.000 2.680 161 V HA 0.295 4.415 4.120 0.000 0.000 0.309 161 V C -0.003 176.090 176.094 -0.003 0.000 1.052 161 V CA -0.590 61.709 62.300 -0.002 0.000 0.908 161 V CB 2.020 33.841 31.823 -0.003 0.000 1.001 161 V HN 0.596 nan 8.190 nan 0.000 0.431 162 S N 5.897 121.595 115.700 -0.003 0.000 2.573 162 S HA 0.240 4.710 4.470 0.000 0.000 0.277 162 S C -1.618 172.978 174.600 -0.006 0.000 1.346 162 S CA -0.398 57.800 58.200 -0.004 0.000 1.034 162 S CB 1.158 64.355 63.200 -0.005 0.000 0.879 162 S HN 0.687 nan 8.310 nan 0.000 0.528 163 P HA -0.030 nan 4.420 nan 0.000 0.218 163 P C 1.482 178.775 177.300 -0.012 0.000 1.149 163 P CA 0.414 63.510 63.100 -0.007 0.000 0.817 163 P CB 0.042 31.739 31.700 -0.004 0.000 0.785 164 L N -0.215 120.999 121.223 -0.015 0.000 2.056 164 L HA -0.033 4.307 4.340 0.000 0.000 0.207 164 L C 2.489 179.346 176.870 -0.022 0.000 1.078 164 L CA 1.772 56.597 54.840 -0.025 0.000 0.749 164 L CB -0.876 41.164 42.059 -0.031 0.000 0.901 164 L HN -0.241 nan 8.230 nan 0.000 0.433 165 R N -0.406 120.084 120.500 -0.016 0.000 2.096 165 R HA -0.217 4.123 4.340 0.000 0.000 0.235 165 R C 2.380 178.672 176.300 -0.012 0.000 1.127 165 R CA 1.585 57.677 56.100 -0.013 0.000 0.968 165 R CB -0.145 30.151 30.300 -0.007 0.000 0.861 165 R HN 0.486 nan 8.270 nan 0.000 0.440 166 R N 0.373 120.866 120.500 -0.010 0.000 2.081 166 R HA -0.105 4.235 4.340 0.000 0.000 0.235 166 R C 2.174 178.468 176.300 -0.010 0.000 1.131 166 R CA 1.853 57.948 56.100 -0.008 0.000 0.960 166 R CB -1.567 28.729 30.300 -0.007 0.000 0.856 166 R HN 0.258 nan 8.270 nan 0.000 0.436 167 V N 0.938 120.844 119.914 -0.013 0.000 2.295 167 V HA -0.274 3.846 4.120 0.000 0.000 0.246 167 V C 2.088 178.172 176.094 -0.017 0.000 1.049 167 V CA 1.913 64.204 62.300 -0.015 0.000 1.024 167 V CB -1.139 30.672 31.823 -0.019 0.000 0.648 167 V HN 0.616 nan 8.190 nan 0.000 0.447 168 N N 0.698 119.385 118.700 -0.022 0.000 2.166 168 N HA -0.295 4.445 4.740 0.000 0.000 0.186 168 N C 1.895 177.396 175.510 -0.016 0.000 1.019 168 N CA 2.144 55.179 53.050 -0.025 0.000 0.856 168 N CB -0.494 37.973 38.487 -0.033 0.000 0.993 168 N HN 0.706 nan 8.380 nan 0.000 0.426 169 Q N 0.667 120.461 119.800 -0.011 0.000 2.079 169 Q HA 0.031 4.371 4.340 0.000 0.000 0.200 169 Q C 2.438 178.439 176.000 0.001 0.000 0.974 169 Q CA 1.701 57.502 55.803 -0.004 0.000 0.840 169 Q CB -0.204 28.533 28.738 -0.002 0.000 0.898 169 Q HN 0.570 nan 8.270 nan 0.000 0.430 170 A N 1.109 123.928 122.820 -0.002 0.000 1.877 170 A HA -0.176 4.144 4.320 0.000 0.000 0.216 170 A C 2.074 179.661 177.584 0.004 0.000 1.186 170 A CA 1.234 53.272 52.037 0.002 0.000 0.620 170 A CB -0.670 18.329 19.000 -0.002 0.000 0.822 170 A HN 0.292 nan 8.150 nan 0.000 0.443 171 I N -0.232 120.336 120.570 -0.002 0.000 2.226 171 I HA -0.265 3.905 4.170 0.000 0.000 0.245 171 I C 2.971 179.088 176.117 0.001 0.000 1.100 171 I CA 1.058 62.357 61.300 -0.002 0.000 1.374 171 I CB -0.395 37.599 38.000 -0.010 0.000 1.057 171 I HN 0.353 nan 8.210 nan 0.000 0.413 172 A N 1.554 124.373 122.820 -0.001 0.000 1.902 172 A HA -0.188 4.132 4.320 0.000 0.000 0.217 172 A C 2.222 179.815 177.584 0.016 0.000 1.181 172 A CA 1.966 54.004 52.037 0.001 0.000 0.623 172 A CB -0.874 18.124 19.000 -0.003 0.000 0.818 172 A HN 0.473 nan 8.150 nan 0.000 0.443 173 L N -1.776 119.462 121.223 0.025 0.000 2.093 173 L HA -0.059 4.281 4.340 0.000 0.000 0.208 173 L C 2.007 178.911 176.870 0.056 0.000 1.085 173 L CA 1.250 56.119 54.840 0.049 0.000 0.755 173 L CB -1.225 40.864 42.059 0.050 0.000 0.904 173 L HN 0.143 nan 8.230 nan 0.000 0.435 174 L N 0.774 122.019 121.223 0.037 0.000 1.994 174 L HA -0.179 4.162 4.340 0.000 0.000 0.208 174 L C 2.924 179.814 176.870 0.034 0.000 1.071 174 L CA 2.608 57.471 54.840 0.038 0.000 0.745 174 L CB -1.814 40.258 42.059 0.022 0.000 0.892 174 L HN 0.693 nan 8.230 nan 0.000 0.431 175 T N -2.284 112.283 114.554 0.021 0.000 2.788 175 T HA -0.165 4.185 4.350 0.000 0.000 0.268 175 T C 1.968 176.675 174.700 0.012 0.000 1.044 175 T CA 1.214 63.322 62.100 0.014 0.000 1.139 175 T CB -0.525 68.346 68.868 0.006 0.000 0.867 175 T HN 0.228 nan 8.240 nan 0.000 0.454 176 I N 1.710 122.290 120.570 0.017 0.000 2.202 176 I HA 0.010 4.180 4.170 0.000 0.000 0.242 176 I C 3.104 179.215 176.117 -0.010 0.000 1.091 176 I CA 1.393 62.696 61.300 0.004 0.000 1.368 176 I CB -0.904 37.105 38.000 0.015 0.000 1.058 176 I HN 0.448 nan 8.210 nan 0.000 0.410 177 G N 0.416 109.241 108.800 0.041 0.000 2.422 177 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 177 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 177 G C 1.864 176.777 174.900 0.022 0.000 1.146 177 G CA 0.783 45.912 45.100 0.049 0.000 0.769 177 G HN 0.485 nan 8.290 nan 0.000 0.547 178 A N 1.026 123.865 122.820 0.032 0.000 1.902 178 A HA -0.029 4.291 4.320 0.000 0.000 0.217 178 A C 2.432 180.026 177.584 0.018 0.000 1.181 178 A CA 1.540 53.594 52.037 0.029 0.000 0.623 178 A CB -0.364 18.651 19.000 0.024 0.000 0.818 178 A HN 0.369 nan 8.150 nan 0.000 0.443 179 R N -0.581 119.918 120.500 -0.002 0.000 2.148 179 R HA -0.101 4.239 4.340 0.000 0.000 0.227 179 R C 2.133 178.414 176.300 -0.031 0.000 1.103 179 R CA 1.069 57.161 56.100 -0.012 0.000 0.983 179 R CB -0.248 30.039 30.300 -0.022 0.000 0.874 179 R HN 0.650 nan 8.270 nan 0.000 0.451 180 E N 1.878 122.039 120.200 -0.065 0.000 2.153 180 E HA -0.083 4.267 4.350 0.000 0.000 0.194 180 E C 0.139 176.706 176.600 -0.055 0.000 0.988 180 E CA 0.584 56.909 56.400 -0.125 0.000 0.811 180 E CB 0.016 29.544 29.700 -0.286 0.000 0.746 180 E HN 0.224 nan 8.360 nan 0.000 0.466 181 A N 0.479 123.311 122.820 0.020 0.000 2.531 181 A HA 0.281 4.601 4.320 0.000 0.000 0.236 181 A C 1.328 178.961 177.584 0.082 0.000 1.062 181 A CA 0.715 52.817 52.037 0.108 0.000 0.760 181 A CB 0.438 19.560 19.000 0.203 0.000 0.995 181 A HN 0.305 nan 8.150 nan 0.000 0.501 182 A N 2.602 125.448 122.820 0.044 0.000 1.898 182 A HA 0.170 4.490 4.320 0.000 0.000 0.216 182 A C 0.629 178.151 177.584 -0.104 0.000 1.181 182 A CA 0.507 52.483 52.037 -0.101 0.000 0.620 182 A CB -0.593 18.249 19.000 -0.265 0.000 0.819 182 A HN 0.737 nan 8.150 nan 0.000 0.442 183 F N 0.520 120.466 119.950 -0.008 0.000 2.593 183 F HA 0.135 4.662 4.527 0.000 0.000 0.393 183 F C 1.121 176.915 175.800 -0.009 0.000 1.037 183 F CA 0.487 58.484 58.000 -0.006 0.000 1.195 183 F CB 0.182 39.181 39.000 -0.002 0.000 1.034 183 F HN 0.161 nan 8.300 nan 0.000 0.552 184 R N 3.573 124.141 120.500 0.112 0.000 2.346 184 R HA 0.346 4.686 4.340 0.000 0.000 0.309 184 R C -1.272 175.075 176.300 0.078 0.000 1.119 184 R CA -0.499 55.644 56.100 0.072 0.000 1.112 184 R CB -0.127 30.186 30.300 0.021 0.000 1.132 184 R HN 0.623 nan 8.270 nan 0.000 0.538 185 N N 3.198 121.950 118.700 0.086 0.000 2.272 185 N HA 0.534 5.274 4.740 0.000 0.000 0.305 185 N C -0.728 174.796 175.510 0.024 0.000 1.103 185 N CA -0.540 52.546 53.050 0.060 0.000 0.791 185 N CB 1.344 39.876 38.487 0.074 0.000 1.356 185 N HN 0.585 nan 8.380 nan 0.000 0.486 186 I N -0.072 120.500 120.570 0.002 0.000 9.093 186 I HA -0.304 3.866 4.170 0.000 0.000 0.150 186 I C 0.819 176.918 176.117 -0.030 0.000 1.868 186 I CA 0.028 61.309 61.300 -0.032 0.000 2.037 186 I CB 0.304 38.273 38.000 -0.052 0.000 3.955 186 I HN 0.584 nan 8.210 nan 0.000 0.169 187 K N 2.376 122.745 120.400 -0.052 0.000 2.160 187 K HA -0.134 4.186 4.320 0.000 0.000 0.206 187 K C 0.877 177.462 176.600 -0.025 0.000 1.047 187 K CA 2.511 58.775 56.287 -0.038 0.000 0.930 187 K CB -0.439 32.032 32.500 -0.048 0.000 0.720 187 K HN 0.804 nan 8.250 nan 0.000 0.450 188 T N -2.755 111.782 114.554 -0.028 0.000 2.923 188 T HA 0.292 4.642 4.350 0.000 0.000 0.282 188 T C 1.842 176.543 174.700 0.002 0.000 1.137 188 T CA -0.415 61.679 62.100 -0.010 0.000 0.958 188 T CB -0.011 68.854 68.868 -0.004 0.000 1.961 188 T HN 0.013 nan 8.240 nan 0.000 0.586 189 I N 1.143 121.720 120.570 0.011 0.000 2.830 189 I HA 0.021 4.191 4.170 0.000 0.000 0.263 189 I C 2.960 179.093 176.117 0.026 0.000 1.230 189 I CA 0.766 62.078 61.300 0.020 0.000 1.480 189 I CB -0.780 37.231 38.000 0.018 0.000 1.095 189 I HN 0.756 nan 8.210 nan 0.000 0.455 190 A N 0.897 123.733 122.820 0.026 0.000 1.958 190 A HA -0.305 4.015 4.320 0.000 0.000 0.221 190 A C 2.360 179.962 177.584 0.031 0.000 1.178 190 A CA 2.247 54.308 52.037 0.040 0.000 0.642 190 A CB -0.597 18.438 19.000 0.059 0.000 0.816 190 A HN 0.545 nan 8.150 nan 0.000 0.453 191 E N -0.514 119.699 120.200 0.022 0.000 2.106 191 E HA -0.169 4.181 4.350 0.000 0.000 0.192 191 E C 2.149 178.747 176.600 -0.003 0.000 0.984 191 E CA 1.713 58.117 56.400 0.007 0.000 0.806 191 E CB -0.212 29.493 29.700 0.008 0.000 0.750 191 E HN 0.786 nan 8.360 nan 0.000 0.458 192 T N -0.512 114.057 114.554 0.025 0.000 2.759 192 T HA -0.174 4.176 4.350 0.000 0.000 0.269 192 T C 1.853 176.560 174.700 0.011 0.000 1.042 192 T CA 1.092 63.210 62.100 0.030 0.000 1.140 192 T CB -0.291 68.610 68.868 0.055 0.000 0.864 192 T HN 0.040 nan 8.240 nan 0.000 0.455 193 L N 1.772 123.004 121.223 0.014 0.000 2.056 193 L HA 0.220 4.560 4.340 0.000 0.000 0.207 193 L C 3.194 180.064 176.870 -0.001 0.000 1.078 193 L CA 1.670 56.517 54.840 0.011 0.000 0.749 193 L CB -1.274 40.795 42.059 0.016 0.000 0.901 193 L HN 0.415 nan 8.230 nan 0.000 0.433 194 A N -0.793 122.024 122.820 -0.006 0.000 1.877 194 A HA -0.262 4.058 4.320 0.000 0.000 0.216 194 A C 2.374 179.936 177.584 -0.038 0.000 1.186 194 A CA 1.877 53.904 52.037 -0.017 0.000 0.620 194 A CB -0.619 18.371 19.000 -0.016 0.000 0.822 194 A HN 0.487 nan 8.150 nan 0.000 0.443 195 E N -0.523 119.637 120.200 -0.067 0.000 2.106 195 E HA -0.252 4.098 4.350 0.000 0.000 0.192 195 E C 1.976 178.540 176.600 -0.060 0.000 0.984 195 E CA 1.411 57.749 56.400 -0.104 0.000 0.806 195 E CB -0.103 29.472 29.700 -0.208 0.000 0.750 195 E HN 0.613 nan 8.360 nan 0.000 0.458 196 E N 0.760 120.943 120.200 -0.027 0.000 2.051 196 E HA -0.174 4.176 4.350 0.000 0.000 0.192 196 E C 2.117 178.718 176.600 0.000 0.000 0.991 196 E CA 1.264 57.666 56.400 0.002 0.000 0.799 196 E CB -0.317 29.396 29.700 0.021 0.000 0.748 196 E HN 0.333 nan 8.360 nan 0.000 0.449 197 L N 0.252 121.471 121.223 -0.005 0.000 2.017 197 L HA -0.129 4.211 4.340 0.000 0.000 0.208 197 L C 2.715 179.580 176.870 -0.009 0.000 1.073 197 L CA 1.356 56.193 54.840 -0.004 0.000 0.745 197 L CB -0.476 41.580 42.059 -0.005 0.000 0.894 197 L HN 0.278 nan 8.230 nan 0.000 0.432 198 I N 0.189 120.748 120.570 -0.019 0.000 2.226 198 I HA -0.307 3.863 4.170 0.000 0.000 0.245 198 I C 2.195 178.302 176.117 -0.018 0.000 1.100 198 I CA 1.353 62.640 61.300 -0.021 0.000 1.374 198 I CB -0.107 37.874 38.000 -0.032 0.000 1.057 198 I HN 0.353 nan 8.210 nan 0.000 0.413 199 N N 1.438 120.127 118.700 -0.018 0.000 2.205 199 N HA -0.145 4.595 4.740 0.000 0.000 0.186 199 N C 1.767 177.276 175.510 -0.002 0.000 1.015 199 N CA 1.472 54.516 53.050 -0.009 0.000 0.862 199 N CB -0.467 38.020 38.487 -0.000 0.000 0.986 199 N HN 0.505 nan 8.380 nan 0.000 0.429 200 A N 0.816 123.636 122.820 0.001 0.000 1.968 200 A HA 0.132 4.452 4.320 0.000 0.000 0.217 200 A C 2.299 179.881 177.584 -0.003 0.000 1.169 200 A CA 1.422 53.460 52.037 0.002 0.000 0.638 200 A CB -0.676 18.328 19.000 0.005 0.000 0.812 200 A HN 0.268 nan 8.150 nan 0.000 0.446 201 A N -0.938 121.879 122.820 -0.005 0.000 2.084 201 A HA -0.155 4.165 4.320 0.000 0.000 0.221 201 A C 1.603 179.184 177.584 -0.006 0.000 1.161 201 A CA 2.539 54.572 52.037 -0.006 0.000 0.653 201 A CB -0.471 18.524 19.000 -0.008 0.000 0.802 201 A HN 0.789 nan 8.150 nan 0.000 0.457 202 K N -4.248 116.148 120.400 -0.007 0.000 3.575 202 K HA -0.225 4.095 4.320 0.000 0.000 0.272 202 K C 1.301 177.897 176.600 -0.006 0.000 1.019 202 K CA 1.679 57.962 56.287 -0.007 0.000 1.123 202 K CB -2.160 30.336 32.500 -0.006 0.000 1.364 202 K HN 0.598 nan 8.250 nan 0.000 0.482 203 G N 0.156 108.952 108.800 -0.007 0.000 2.402 203 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 203 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 203 G C 0.374 175.269 174.900 -0.007 0.000 1.162 203 G CA 0.976 46.072 45.100 -0.007 0.000 0.777 203 G HN 0.359 nan 8.290 nan 0.000 0.539 204 S N -0.157 115.539 115.700 -0.008 0.000 2.774 204 S HA 0.457 4.927 4.470 0.000 0.000 0.297 204 S C -0.100 174.496 174.600 -0.007 0.000 1.143 204 S CA -0.262 57.934 58.200 -0.007 0.000 1.090 204 S CB 1.023 64.217 63.200 -0.009 0.000 1.019 204 S HN 0.401 nan 8.310 nan 0.000 0.482 205 S N 3.343 119.039 115.700 -0.007 0.000 2.912 205 S HA 0.490 4.960 4.470 0.000 0.000 0.184 205 S C 0.098 174.692 174.600 -0.009 0.000 1.390 205 S CA -0.513 57.682 58.200 -0.008 0.000 1.088 205 S CB 0.527 63.721 63.200 -0.010 0.000 1.284 205 S HN 0.627 nan 8.310 nan 0.000 0.502 206 T N 0.604 115.155 114.554 -0.005 0.000 2.693 206 T HA 0.802 5.152 4.350 0.000 0.000 0.278 206 T C -0.540 174.163 174.700 0.006 0.000 0.994 206 T CA 0.459 62.557 62.100 -0.003 0.000 1.033 206 T CB 1.392 70.262 68.868 0.004 0.000 1.342 206 T HN 1.281 nan 8.240 nan 0.000 0.538 207 S N -1.235 114.477 115.700 0.020 0.000 3.921 207 S HA -0.144 4.326 4.470 0.000 0.000 0.689 207 S C -0.130 174.504 174.600 0.056 0.000 0.953 207 S CA 0.488 58.722 58.200 0.058 0.000 1.103 207 S CB -1.442 61.794 63.200 0.060 0.000 0.507 207 S HN 0.900 nan 8.310 nan 0.000 0.639 208 Y N 1.859 122.169 120.300 0.017 0.000 2.224 208 Y HA 0.080 4.630 4.550 -0.000 0.000 0.289 208 Y C 2.376 178.282 175.900 0.010 0.000 1.146 208 Y CA 2.970 61.079 58.100 0.016 0.000 1.182 208 Y CB -0.756 37.716 38.460 0.020 0.000 0.983 208 Y HN 0.807 nan 8.280 nan 0.000 0.524 209 A N -0.069 122.835 122.820 0.139 0.000 1.877 209 A HA -0.196 4.124 4.320 0.000 0.000 0.216 209 A C 2.002 179.580 177.584 -0.010 0.000 1.186 209 A CA 2.107 54.192 52.037 0.080 0.000 0.620 209 A CB -1.000 18.039 19.000 0.065 0.000 0.822 209 A HN 0.422 nan 8.150 nan 0.000 0.443 210 I N 0.094 120.648 120.570 -0.026 0.000 2.361 210 I HA -0.201 3.969 4.170 0.000 0.000 0.251 210 I C 2.268 178.331 176.117 -0.089 0.000 1.133 210 I CA 1.774 63.047 61.300 -0.044 0.000 1.413 210 I CB -0.416 37.565 38.000 -0.032 0.000 1.073 210 I HN 0.390 nan 8.210 nan 0.000 0.424 211 K N 1.224 121.526 120.400 -0.163 0.000 2.032 211 K HA -0.241 4.079 4.320 0.000 0.000 0.209 211 K C 2.098 178.574 176.600 -0.207 0.000 1.048 211 K CA 1.691 57.840 56.287 -0.230 0.000 0.927 211 K CB -0.028 32.206 32.500 -0.443 0.000 0.712 211 K HN 0.211 nan 8.250 nan 0.000 0.441 212 K N 0.750 121.016 120.400 -0.223 0.000 2.063 212 K HA -0.170 4.150 4.320 0.000 0.000 0.208 212 K C 2.231 178.791 176.600 -0.068 0.000 1.048 212 K CA 1.366 57.579 56.287 -0.124 0.000 0.928 212 K CB -0.148 32.327 32.500 -0.041 0.000 0.713 212 K HN 0.060 nan 8.250 nan 0.000 0.442 213 K N 1.793 122.160 120.400 -0.055 0.000 2.032 213 K HA -0.210 4.110 4.320 0.000 0.000 0.209 213 K C 1.226 177.803 176.600 -0.038 0.000 1.048 213 K CA 2.028 58.294 56.287 -0.034 0.000 0.927 213 K CB -0.278 32.207 32.500 -0.026 0.000 0.712 213 K HN 0.047 nan 8.250 nan 0.000 0.441 214 D N 1.013 121.383 120.400 -0.050 0.000 2.144 214 D HA -0.116 4.524 4.640 0.000 0.000 0.200 214 D C 1.936 178.210 176.300 -0.042 0.000 0.978 214 D CA 0.797 54.771 54.000 -0.043 0.000 0.833 214 D CB -0.020 40.750 40.800 -0.049 0.000 0.961 214 D HN 0.299 nan 8.370 nan 0.000 0.470 215 E N 0.190 120.357 120.200 -0.056 0.000 2.072 215 E HA -0.100 4.250 4.350 0.000 0.000 0.191 215 E C 2.278 178.860 176.600 -0.030 0.000 0.985 215 E CA 0.327 56.699 56.400 -0.047 0.000 0.801 215 E CB -0.204 29.461 29.700 -0.060 0.000 0.750 215 E HN 0.246 nan 8.360 nan 0.000 0.452 216 L N 1.322 122.529 121.223 -0.027 0.000 2.017 216 L HA -0.164 4.176 4.340 0.000 0.000 0.208 216 L C 2.194 179.055 176.870 -0.014 0.000 1.073 216 L CA 1.594 56.424 54.840 -0.016 0.000 0.745 216 L CB -0.609 41.443 42.059 -0.012 0.000 0.894 216 L HN 0.096 nan 8.230 nan 0.000 0.432 217 E N -0.978 119.213 120.200 -0.016 0.000 2.110 217 E HA -0.263 4.087 4.350 0.000 0.000 0.193 217 E C 2.296 178.888 176.600 -0.013 0.000 0.988 217 E CA 0.880 57.272 56.400 -0.013 0.000 0.804 217 E CB -0.096 29.595 29.700 -0.014 0.000 0.745 217 E HN 0.189 nan 8.360 nan 0.000 0.458 218 R N 0.921 121.411 120.500 -0.016 0.000 2.081 218 R HA -0.122 4.218 4.340 0.000 0.000 0.235 218 R C 2.070 178.363 176.300 -0.011 0.000 1.131 218 R CA 1.124 57.215 56.100 -0.015 0.000 0.960 218 R CB -0.678 29.611 30.300 -0.018 0.000 0.856 218 R HN 0.024 nan 8.270 nan 0.000 0.436 219 V N 0.996 120.903 119.914 -0.011 0.000 2.343 219 V HA -0.082 4.038 4.120 0.000 0.000 0.247 219 V C 1.409 177.500 176.094 -0.006 0.000 1.051 219 V CA 1.394 63.689 62.300 -0.008 0.000 1.036 219 V CB -1.019 30.800 31.823 -0.007 0.000 0.654 219 V HN 0.500 nan 8.190 nan 0.000 0.451 220 A N -0.986 121.830 122.820 -0.006 0.000 2.366 220 A HA 0.378 4.699 4.320 0.000 0.000 0.249 220 A C 1.358 178.939 177.584 -0.005 0.000 1.084 220 A CA 0.566 52.600 52.037 -0.005 0.000 0.794 220 A CB 0.052 19.049 19.000 -0.005 0.000 1.034 220 A HN 0.521 nan 8.150 nan 0.000 0.491 221 K N -0.548 119.849 120.400 -0.004 0.000 3.596 221 K HA -0.201 4.119 4.320 0.000 0.000 0.295 221 K C 1.437 178.034 176.600 -0.004 0.000 1.230 221 K CA 1.686 57.971 56.287 -0.004 0.000 1.029 221 K CB -1.662 30.835 32.500 -0.005 0.000 1.303 221 K HN 0.609 nan 8.250 nan 0.000 0.442 222 S N 0.330 116.027 115.700 -0.004 0.000 2.377 222 S HA 0.037 4.507 4.470 0.000 0.000 0.223 222 S C 0.607 175.205 174.600 -0.003 0.000 1.030 222 S CA 0.847 59.045 58.200 -0.004 0.000 0.970 222 S CB 0.013 63.211 63.200 -0.004 0.000 0.830 222 S HN 0.346 nan 8.310 nan 0.000 0.473 223 N N 2.655 121.354 118.700 -0.003 0.000 2.920 223 N HA 0.127 4.867 4.740 0.000 0.000 0.310 223 N C 0.073 175.582 175.510 -0.002 0.000 1.384 223 N CA -0.101 52.948 53.050 -0.002 0.000 1.083 223 N CB 0.288 38.774 38.487 -0.001 0.000 1.389 223 N HN 0.535 nan 8.380 nan 0.000 0.521 224 R N 0.000 120.499 120.500 -0.002 0.000 2.786 224 R HA 0.000 4.340 4.340 0.000 0.000 0.208 224 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 224 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535