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 2vp8_1_A DATA FIRST_RESID 27 DATA SEQUENCE AGHSTLCGRP VAGDRALIMA IVNXXXXXXX XXXXXXXDAA ARDAVHRAVA DATA SEQUENCE DGADVIDVGX XXXXXXXXXD VDTEITRLVP FIEWLRGAYP DQLISVDTWR DATA SEQUENCE AQVAKAACAA GADLINDTWG GVDPAMPEVA AEFGAGLVCA HTXXXXXXXX DATA SEQUENCE XXXXXYGTTT RGVVDAVISQ VTAAAERAVA AGVAREKVLI DPAHDFGKNT DATA SEQUENCE FHGLLLLRHV ADLVMTGWPV LMALSXXXXX XXXXXXXXXX RLEGTLAATA DATA SEQUENCE LAAAAGARMF RVHEVAATRR VLEMVASIQG VRPPT 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.647 177.584 0.105 0.000 1.274 27 A CA 0.000 52.164 52.037 0.212 0.000 0.836 27 A CB 0.000 19.081 19.000 0.135 0.000 0.831 28 G N 3.453 112.295 108.800 0.070 0.000 3.515 28 G HA2 0.468 4.425 3.960 -0.005 0.000 0.288 28 G HA3 0.468 4.425 3.960 -0.005 0.000 0.288 28 G C 0.329 175.244 174.900 0.025 0.000 1.012 28 G CA -0.057 45.060 45.100 0.028 0.000 1.689 28 G HN 1.041 nan 8.290 nan 0.000 0.572 29 H N 0.013 119.089 119.070 0.009 0.000 2.615 29 H HA 0.530 5.083 4.556 -0.005 0.000 0.363 29 H C 0.054 175.388 175.328 0.010 0.000 1.148 29 H CA 0.127 56.181 56.048 0.010 0.000 1.401 29 H CB 1.369 31.138 29.762 0.010 0.000 1.461 29 H HN 0.270 nan 8.280 nan 0.000 0.588 30 S N 1.795 117.483 115.700 -0.020 0.000 2.798 30 S HA 0.444 4.911 4.470 -0.005 0.000 0.312 30 S C -0.149 174.500 174.600 0.081 0.000 1.122 30 S CA -0.629 57.533 58.200 -0.063 0.000 0.949 30 S CB 1.897 65.078 63.200 -0.032 0.000 1.235 30 S HN 0.882 nan 8.310 nan 0.000 0.552 31 T N 0.625 115.212 114.554 0.056 0.000 2.861 31 T HA 0.598 4.944 4.350 -0.005 0.000 0.287 31 T C -1.417 173.318 174.700 0.059 0.000 1.003 31 T CA -0.786 61.367 62.100 0.090 0.000 0.977 31 T CB 0.727 69.648 68.868 0.088 0.000 0.996 31 T HN 0.654 nan 8.240 nan 0.000 0.448 32 L N 5.056 126.315 121.223 0.059 0.000 2.385 32 L HA 0.439 4.776 4.340 -0.005 0.000 0.273 32 L C 0.010 176.906 176.870 0.044 0.000 0.990 32 L CA -0.682 54.186 54.840 0.047 0.000 0.821 32 L CB 1.373 43.458 42.059 0.043 0.000 1.279 32 L HN 1.092 nan 8.230 nan 0.000 0.412 33 C N 3.858 123.184 119.300 0.043 0.000 4.268 33 C HA -0.169 4.287 4.460 -0.005 0.000 0.299 33 C C 1.511 176.526 174.990 0.041 0.000 1.429 33 C CA 0.805 59.848 59.018 0.042 0.000 2.018 33 C CB -2.673 25.089 27.740 0.037 0.000 1.277 33 C HN 1.366 nan 8.230 nan 0.000 0.767 34 G N -0.485 108.342 108.800 0.044 0.000 2.184 34 G HA2 -0.275 3.681 3.960 -0.005 0.000 0.264 34 G HA3 -0.275 3.681 3.960 -0.005 0.000 0.264 34 G C 0.014 174.943 174.900 0.048 0.000 0.975 34 G CA 0.680 45.807 45.100 0.045 0.000 0.642 34 G HN 0.776 nan 8.290 nan 0.000 0.536 35 R N 0.622 121.151 120.500 0.048 0.000 2.664 35 R HA 0.470 4.807 4.340 -0.005 0.000 0.286 35 R C -2.609 173.726 176.300 0.057 0.000 0.967 35 R CA -1.982 54.140 56.100 0.037 0.000 0.933 35 R CB 2.000 32.312 30.300 0.020 0.000 1.146 35 R HN 0.090 nan 8.270 nan 0.000 0.468 36 P HA 0.076 nan 4.420 nan 0.000 0.268 36 P C -0.634 176.696 177.300 0.050 0.000 1.205 36 P CA -0.009 63.112 63.100 0.034 0.000 0.771 36 P CB 0.978 32.518 31.700 -0.266 0.000 0.858 37 V N 1.897 121.883 119.914 0.119 0.000 3.048 37 V HA 0.470 4.587 4.120 -0.005 0.000 0.303 37 V C -0.311 175.844 176.094 0.102 0.000 1.214 37 V CA -1.108 61.242 62.300 0.083 0.000 0.984 37 V CB 2.266 34.132 31.823 0.071 0.000 1.054 37 V HN 0.753 nan 8.190 nan 0.000 0.430 38 A N 2.730 125.593 122.820 0.071 0.000 2.580 38 A HA 0.415 4.732 4.320 -0.005 0.000 0.244 38 A C 1.295 178.919 177.584 0.067 0.000 1.045 38 A CA 0.858 52.936 52.037 0.068 0.000 0.761 38 A CB 0.078 19.110 19.000 0.052 0.000 0.962 38 A HN 1.534 nan 8.150 nan 0.000 0.512 39 G N 0.871 109.709 108.800 0.064 0.000 3.126 39 G HA2 0.235 4.191 3.960 -0.005 0.000 0.224 39 G HA3 0.235 4.191 3.960 -0.005 0.000 0.224 39 G C 0.332 175.248 174.900 0.027 0.000 1.142 39 G CA 0.796 45.919 45.100 0.038 0.000 0.759 39 G HN 0.851 nan 8.290 nan 0.000 0.550 40 D N -0.528 119.892 120.400 0.033 0.000 2.599 40 D HA 0.159 4.796 4.640 -0.005 0.000 0.249 40 D C 0.580 176.897 176.300 0.028 0.000 1.313 40 D CA -0.549 53.466 54.000 0.025 0.000 0.815 40 D CB 0.056 40.868 40.800 0.021 0.000 1.077 40 D HN 0.524 nan 8.370 nan 0.000 0.492 41 R N -1.901 118.622 120.500 0.038 0.000 2.741 41 R HA 0.720 5.056 4.340 -0.005 0.000 0.276 41 R C -1.096 175.246 176.300 0.070 0.000 1.028 41 R CA -1.013 55.114 56.100 0.045 0.000 0.865 41 R CB 0.323 30.642 30.300 0.033 0.000 1.268 41 R HN -0.087 nan 8.270 nan 0.000 0.475 42 A N 1.559 124.440 122.820 0.103 0.000 2.492 42 A HA 0.339 4.656 4.320 -0.005 0.000 0.236 42 A C 0.058 177.741 177.584 0.165 0.000 1.078 42 A CA -0.219 51.921 52.037 0.171 0.000 0.773 42 A CB 0.010 19.212 19.000 0.337 0.000 1.023 42 A HN 0.504 nan 8.150 nan 0.000 0.504 43 L N 0.722 122.046 121.223 0.169 0.000 2.421 43 L HA 0.464 4.800 4.340 -0.005 0.000 0.263 43 L C -0.300 176.676 176.870 0.177 0.000 1.122 43 L CA -0.287 54.631 54.840 0.130 0.000 0.804 43 L CB 0.880 42.988 42.059 0.081 0.000 1.150 43 L HN 0.552 nan 8.230 nan 0.000 0.457 44 I N 2.161 122.799 120.570 0.115 0.000 2.433 44 I HA 0.359 4.526 4.170 -0.005 0.000 0.292 44 I C -0.242 175.915 176.117 0.067 0.000 1.001 44 I CA -0.218 61.148 61.300 0.111 0.000 1.119 44 I CB 1.930 39.973 38.000 0.072 0.000 1.289 44 I HN 0.559 nan 8.210 nan 0.000 0.438 45 M N 6.172 125.811 119.600 0.065 0.000 2.066 45 M HA 0.627 5.103 4.480 -0.005 0.000 0.340 45 M C -0.723 175.585 176.300 0.012 0.000 1.053 45 M CA -0.501 54.817 55.300 0.030 0.000 0.983 45 M CB 1.085 33.699 32.600 0.023 0.000 1.520 45 M HN 0.725 nan 8.290 nan 0.000 0.428 46 A N 6.624 129.445 122.820 0.002 0.000 2.320 46 A HA 0.539 4.856 4.320 -0.005 0.000 0.287 46 A C -0.364 177.203 177.584 -0.028 0.000 1.181 46 A CA -0.621 51.409 52.037 -0.011 0.000 0.831 46 A CB 0.037 19.039 19.000 0.003 0.000 1.102 46 A HN 0.948 nan 8.150 nan 0.000 0.513 47 I N 3.149 123.660 120.570 -0.098 0.000 2.452 47 I HA 0.218 4.385 4.170 -0.005 0.000 0.287 47 I C -0.526 175.576 176.117 -0.026 0.000 1.079 47 I CA 0.025 61.253 61.300 -0.120 0.000 1.387 47 I CB 0.855 38.638 38.000 -0.362 0.000 1.404 47 I HN 0.263 nan 8.210 nan 0.000 0.522 48 V N 7.330 127.260 119.914 0.027 0.000 2.531 48 V HA 0.387 4.504 4.120 -0.005 0.000 0.301 48 V C -0.126 175.975 176.094 0.012 0.000 1.034 48 V CA -0.718 61.615 62.300 0.056 0.000 0.865 48 V CB 1.588 33.488 31.823 0.128 0.000 0.995 48 V HN 0.882 nan 8.190 nan 0.000 0.424 65 A N 1.414 124.203 122.820 -0.053 0.000 1.840 65 A HA 0.337 4.654 4.320 -0.005 0.000 0.214 65 A C 2.287 179.870 177.584 -0.003 0.000 1.198 65 A CA 2.806 54.820 52.037 -0.038 0.000 0.608 65 A CB -1.144 17.846 19.000 -0.018 0.000 0.839 65 A HN 0.479 nan 8.150 nan 0.000 0.443 66 A N -0.385 122.438 122.820 0.004 0.000 2.125 66 A HA 0.204 4.521 4.320 -0.005 0.000 0.219 66 A C 2.311 179.916 177.584 0.034 0.000 1.156 66 A CA 1.883 53.935 52.037 0.025 0.000 0.671 66 A CB -0.734 18.275 19.000 0.014 0.000 0.794 66 A HN 0.948 nan 8.150 nan 0.000 0.459 67 A N -0.018 122.808 122.820 0.010 0.000 1.872 67 A HA -0.073 4.243 4.320 -0.005 0.000 0.214 67 A C 2.226 179.915 177.584 0.176 0.000 1.187 67 A CA 1.184 53.241 52.037 0.035 0.000 0.614 67 A CB -0.410 18.505 19.000 -0.141 0.000 0.826 67 A HN 0.512 nan 8.150 nan 0.000 0.442 68 R N -0.228 120.322 120.500 0.084 0.000 2.081 68 R HA -0.128 4.208 4.340 -0.005 0.000 0.235 68 R C 1.598 177.909 176.300 0.019 0.000 1.131 68 R CA 1.465 57.495 56.100 -0.117 0.000 0.960 68 R CB -0.437 29.568 30.300 -0.491 0.000 0.856 68 R HN 0.473 nan 8.270 nan 0.000 0.436 69 D N 0.540 121.027 120.400 0.145 0.000 2.117 69 D HA -0.117 4.519 4.640 -0.005 0.000 0.197 69 D C 1.817 178.231 176.300 0.191 0.000 0.987 69 D CA 1.449 55.597 54.000 0.247 0.000 0.829 69 D CB -0.135 40.769 40.800 0.173 0.000 0.961 69 D HN 0.228 nan 8.370 nan 0.000 0.460 70 A N 0.529 123.431 122.820 0.136 0.000 1.940 70 A HA -0.145 4.172 4.320 -0.005 0.000 0.219 70 A C 2.546 180.199 177.584 0.116 0.000 1.176 70 A CA 1.210 53.319 52.037 0.120 0.000 0.631 70 A CB -0.631 18.434 19.000 0.108 0.000 0.814 70 A HN 0.158 nan 8.150 nan 0.000 0.446 71 V N -0.350 119.637 119.914 0.122 0.000 2.307 71 V HA -0.224 3.892 4.120 -0.005 0.000 0.245 71 V C 2.437 178.535 176.094 0.007 0.000 1.045 71 V CA 1.990 64.326 62.300 0.061 0.000 1.024 71 V CB -1.066 30.835 31.823 0.130 0.000 0.651 71 V HN 0.644 nan 8.190 nan 0.000 0.449 72 H N 0.677 119.876 119.070 0.216 0.000 2.319 72 H HA -0.139 4.413 4.556 -0.006 0.000 0.297 72 H C 2.564 177.946 175.328 0.090 0.000 1.097 72 H CA 1.967 58.134 56.048 0.198 0.000 1.285 72 H CB -0.271 29.642 29.762 0.251 0.000 1.368 72 H HN 0.382 nan 8.280 nan 0.000 0.495 73 R N 0.227 120.851 120.500 0.206 0.000 2.081 73 R HA -0.038 4.299 4.340 -0.005 0.000 0.235 73 R C 2.601 178.940 176.300 0.065 0.000 1.131 73 R CA 1.041 57.213 56.100 0.120 0.000 0.960 73 R CB -0.257 30.107 30.300 0.107 0.000 0.856 73 R HN 0.254 nan 8.270 nan 0.000 0.436 74 A N 0.621 123.467 122.820 0.043 0.000 1.902 74 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 74 A C 2.347 179.906 177.584 -0.042 0.000 1.181 74 A CA 1.444 53.484 52.037 0.005 0.000 0.623 74 A CB -0.537 18.463 19.000 0.001 0.000 0.818 74 A HN 0.125 nan 8.150 nan 0.000 0.443 75 V N -0.265 119.584 119.914 -0.109 0.000 2.358 75 V HA -0.210 3.907 4.120 -0.005 0.000 0.246 75 V C 3.049 179.099 176.094 -0.074 0.000 1.047 75 V CA 1.846 64.030 62.300 -0.194 0.000 1.035 75 V CB -1.147 30.350 31.823 -0.543 0.000 0.658 75 V HN 0.614 nan 8.190 nan 0.000 0.452 76 A N -0.219 122.598 122.820 -0.005 0.000 1.933 76 A HA -0.234 4.083 4.320 -0.005 0.000 0.218 76 A C 1.829 179.424 177.584 0.019 0.000 1.175 76 A CA 1.962 54.018 52.037 0.032 0.000 0.628 76 A CB -0.527 18.512 19.000 0.064 0.000 0.814 76 A HN 0.534 nan 8.150 nan 0.000 0.444 77 D N -1.174 119.235 120.400 0.014 0.000 2.363 77 D HA 0.253 4.890 4.640 -0.005 0.000 0.226 77 D C 1.258 177.560 176.300 0.004 0.000 1.020 77 D CA 1.122 55.130 54.000 0.013 0.000 0.892 77 D CB -0.074 40.737 40.800 0.018 0.000 0.900 77 D HN 0.624 nan 8.370 nan 0.000 0.531 78 G N 0.272 109.068 108.800 -0.007 0.000 2.142 78 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.225 78 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.225 78 G C 0.468 175.363 174.900 -0.009 0.000 1.015 78 G CA -0.002 45.094 45.100 -0.007 0.000 0.716 78 G HN 0.556 nan 8.290 nan 0.000 0.508 79 A N 0.107 122.915 122.820 -0.020 0.000 2.548 79 A HA 0.468 4.784 4.320 -0.005 0.000 0.247 79 A C 1.270 178.839 177.584 -0.025 0.000 1.067 79 A CA 0.931 52.958 52.037 -0.017 0.000 0.757 79 A CB 0.247 19.230 19.000 -0.027 0.000 0.996 79 A HN 0.347 nan 8.150 nan 0.000 0.504 80 D N 1.154 121.554 120.400 0.000 0.000 2.249 80 D HA 0.057 4.694 4.640 -0.005 0.000 0.205 80 D C 0.030 176.327 176.300 -0.005 0.000 0.962 80 D CA 1.236 55.237 54.000 0.003 0.000 0.860 80 D CB 0.307 41.123 40.800 0.028 0.000 0.955 80 D HN 0.292 nan 8.370 nan 0.000 0.505 81 V N 2.090 122.003 119.914 -0.002 0.000 2.709 81 V HA 0.235 4.352 4.120 -0.005 0.000 0.308 81 V C -0.445 175.645 176.094 -0.005 0.000 1.062 81 V CA -0.774 61.525 62.300 -0.002 0.000 0.901 81 V CB 3.025 34.855 31.823 0.011 0.000 1.003 81 V HN -0.063 nan 8.190 nan 0.000 0.425 82 I N 2.922 123.489 120.570 -0.005 0.000 2.306 82 I HA 0.299 4.465 4.170 -0.005 0.000 0.288 82 I C -0.090 176.052 176.117 0.043 0.000 1.036 82 I CA -0.183 61.127 61.300 0.016 0.000 1.221 82 I CB 0.972 38.981 38.000 0.016 0.000 1.385 82 I HN 0.655 nan 8.210 nan 0.000 0.472 83 D N 6.334 126.756 120.400 0.036 0.000 2.336 83 D HA 0.245 4.882 4.640 -0.005 0.000 0.249 83 D C -0.492 175.845 176.300 0.063 0.000 1.213 83 D CA 0.082 54.107 54.000 0.040 0.000 0.870 83 D CB 0.938 41.750 40.800 0.020 0.000 1.076 83 D HN 0.170 nan 8.370 nan 0.000 0.483 84 V N 3.567 123.531 119.914 0.085 0.000 2.370 84 V HA 0.904 5.020 4.120 -0.005 0.000 0.283 84 V C 0.951 177.078 176.094 0.055 0.000 1.023 84 V CA -0.164 62.202 62.300 0.110 0.000 0.857 84 V CB 0.877 32.828 31.823 0.213 0.000 0.985 84 V HN 0.726 nan 8.190 nan 0.000 0.443 97 V N -0.885 118.974 119.914 -0.091 0.000 2.407 97 V HA -0.173 3.944 4.120 -0.005 0.000 0.248 97 V C 1.361 177.405 176.094 -0.084 0.000 1.055 97 V CA 2.222 64.451 62.300 -0.119 0.000 1.049 97 V CB -0.721 31.017 31.823 -0.141 0.000 0.662 97 V HN 0.492 nan 8.190 nan 0.000 0.455 98 D N 0.527 120.892 120.400 -0.059 0.000 2.104 98 D HA -0.140 4.497 4.640 -0.005 0.000 0.194 98 D C 2.288 178.566 176.300 -0.036 0.000 0.994 98 D CA 2.260 56.235 54.000 -0.042 0.000 0.830 98 D CB -0.703 40.079 40.800 -0.030 0.000 0.959 98 D HN 0.517 nan 8.370 nan 0.000 0.452 99 T N -0.280 114.253 114.554 -0.035 0.000 2.904 99 T HA -0.113 4.234 4.350 -0.005 0.000 0.267 99 T C 1.718 176.397 174.700 -0.034 0.000 1.059 99 T CA 1.110 63.193 62.100 -0.028 0.000 1.137 99 T CB -0.006 68.849 68.868 -0.022 0.000 0.879 99 T HN 0.173 nan 8.240 nan 0.000 0.467 100 E N -0.047 120.125 120.200 -0.048 0.000 2.106 100 E HA -0.054 4.293 4.350 -0.005 0.000 0.192 100 E C 2.059 178.627 176.600 -0.054 0.000 0.984 100 E CA 0.900 57.267 56.400 -0.056 0.000 0.806 100 E CB -0.104 29.547 29.700 -0.082 0.000 0.750 100 E HN 0.520 nan 8.360 nan 0.000 0.458 101 I N 0.421 120.958 120.570 -0.056 0.000 2.193 101 I HA -0.213 3.954 4.170 -0.005 0.000 0.240 101 I C 2.206 178.312 176.117 -0.019 0.000 1.084 101 I CA 1.346 62.620 61.300 -0.044 0.000 1.365 101 I CB -0.183 37.786 38.000 -0.051 0.000 1.064 101 I HN 0.115 nan 8.210 nan 0.000 0.410 102 T N 0.299 114.843 114.554 -0.016 0.000 2.977 102 T HA -0.172 4.175 4.350 -0.005 0.000 0.271 102 T C 1.889 176.592 174.700 0.005 0.000 1.105 102 T CA 0.968 63.066 62.100 -0.002 0.000 1.116 102 T CB -0.254 68.611 68.868 -0.005 0.000 0.878 102 T HN 0.329 nan 8.240 nan 0.000 0.509 103 R N 0.293 120.790 120.500 -0.005 0.000 2.075 103 R HA 0.212 4.549 4.340 -0.005 0.000 0.220 103 R C 2.305 178.615 176.300 0.016 0.000 1.118 103 R CA 0.409 56.504 56.100 -0.008 0.000 0.986 103 R CB -0.269 30.009 30.300 -0.036 0.000 0.884 103 R HN 0.314 nan 8.270 nan 0.000 0.439 104 L N 0.645 121.874 121.223 0.011 0.000 1.994 104 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 104 L C 2.432 179.370 176.870 0.113 0.000 1.071 104 L CA 1.150 56.019 54.840 0.048 0.000 0.745 104 L CB -0.294 41.771 42.059 0.009 0.000 0.892 104 L HN 0.071 nan 8.230 nan 0.000 0.431 105 V N 0.391 120.345 119.914 0.067 0.000 2.231 105 V HA -0.244 3.873 4.120 -0.005 0.000 0.248 105 V C -0.269 175.893 176.094 0.113 0.000 1.054 105 V CA 2.398 64.739 62.300 0.069 0.000 1.015 105 V CB -1.768 30.076 31.823 0.035 0.000 0.638 105 V HN 0.358 nan 8.190 nan 0.000 0.444 106 P HA -0.177 nan 4.420 nan 0.000 0.218 106 P C 1.674 179.102 177.300 0.214 0.000 1.148 106 P CA 1.452 64.635 63.100 0.138 0.000 0.822 106 P CB -0.133 31.634 31.700 0.111 0.000 0.784 107 F N 0.009 120.012 119.950 0.089 0.000 2.146 107 F HA -0.114 4.409 4.527 -0.006 0.000 0.298 107 F C 2.004 177.941 175.800 0.228 0.000 1.096 107 F CA 1.406 59.491 58.000 0.142 0.000 1.275 107 F CB -0.582 38.455 39.000 0.063 0.000 1.008 107 F HN -0.238 nan 8.300 nan 0.000 0.480 108 I N -0.088 120.617 120.570 0.225 0.000 2.439 108 I HA -0.218 3.948 4.170 -0.005 0.000 0.251 108 I C 2.081 178.221 176.117 0.039 0.000 1.139 108 I CA 1.206 62.567 61.300 0.103 0.000 1.438 108 I CB -0.505 37.556 38.000 0.102 0.000 1.085 108 I HN 0.184 nan 8.210 nan 0.000 0.427 109 E N -0.040 120.203 120.200 0.072 0.000 2.150 109 E HA -0.253 4.094 4.350 -0.005 0.000 0.193 109 E C 1.855 178.479 176.600 0.040 0.000 0.985 109 E CA 1.246 57.675 56.400 0.048 0.000 0.814 109 E CB -0.130 29.611 29.700 0.067 0.000 0.752 109 E HN 0.586 nan 8.360 nan 0.000 0.466 110 W N 1.299 122.530 121.300 -0.116 0.000 2.407 110 W HA -0.159 4.504 4.660 0.005 0.000 0.305 110 W C 1.909 178.316 176.519 -0.187 0.000 1.196 110 W CA 0.571 57.822 57.345 -0.156 0.000 1.311 110 W CB -0.323 29.017 29.460 -0.200 0.000 1.135 110 W HN 0.012 nan 8.180 nan 0.000 0.514 111 L N 1.930 122.989 121.223 -0.274 0.000 2.013 111 L HA -0.208 4.129 4.340 -0.005 0.000 0.212 111 L C 2.541 179.214 176.870 -0.330 0.000 1.073 111 L CA 2.505 57.088 54.840 -0.429 0.000 0.753 111 L CB -1.654 40.291 42.059 -0.190 0.000 0.890 111 L HN 0.126 nan 8.230 nan 0.000 0.432 112 R N -0.416 119.967 120.500 -0.195 0.000 2.083 112 R HA -0.114 4.223 4.340 -0.005 0.000 0.237 112 R C 2.235 178.423 176.300 -0.187 0.000 1.137 112 R CA 1.754 57.775 56.100 -0.133 0.000 0.951 112 R CB -1.067 29.190 30.300 -0.072 0.000 0.851 112 R HN 0.460 nan 8.270 nan 0.000 0.434 113 G N -0.805 107.848 108.800 -0.246 0.000 2.408 113 G HA2 -0.199 3.757 3.960 -0.005 0.000 0.217 113 G HA3 -0.199 3.757 3.960 -0.005 0.000 0.217 113 G C 1.472 176.138 174.900 -0.389 0.000 1.150 113 G CA 0.671 45.616 45.100 -0.259 0.000 0.776 113 G HN 0.487 nan 8.290 nan 0.000 0.542 114 A N -0.803 121.619 122.820 -0.663 0.000 2.016 114 A HA 0.337 4.654 4.320 -0.005 0.000 0.217 114 A C 0.469 177.518 177.584 -0.891 0.000 1.162 114 A CA 0.448 51.968 52.037 -0.862 0.000 0.662 114 A CB -0.067 18.095 19.000 -1.396 0.000 0.812 114 A HN 0.357 nan 8.150 nan 0.000 0.450 115 Y N -1.473 118.616 120.300 -0.352 0.000 2.628 115 Y HA 0.326 4.872 4.550 -0.007 0.000 0.354 115 Y C -2.146 173.653 175.900 -0.169 0.000 1.061 115 Y CA -1.893 56.077 58.100 -0.216 0.000 1.251 115 Y CB 1.255 39.598 38.460 -0.195 0.000 1.098 115 Y HN 0.127 nan 8.280 nan 0.000 0.626 116 P HA -0.135 nan 4.420 nan 0.000 0.218 116 P C 0.409 177.697 177.300 -0.019 0.000 1.148 116 P CA 1.616 64.686 63.100 -0.050 0.000 0.822 116 P CB 0.408 32.071 31.700 -0.061 0.000 0.784 117 D N -1.638 118.761 120.400 -0.002 0.000 2.388 117 D HA 0.062 4.698 4.640 -0.005 0.000 0.221 117 D C 0.429 176.724 176.300 -0.007 0.000 1.133 117 D CA 0.167 54.160 54.000 -0.011 0.000 0.831 117 D CB -0.065 40.717 40.800 -0.031 0.000 0.962 117 D HN 0.176 nan 8.370 nan 0.000 0.502 118 Q N 1.209 121.011 119.800 0.003 0.000 2.274 118 Q HA 0.278 4.615 4.340 -0.005 0.000 0.256 118 Q C -0.643 175.346 176.000 -0.019 0.000 0.927 118 Q CA -0.410 55.380 55.803 -0.021 0.000 0.939 118 Q CB 1.123 29.833 28.738 -0.047 0.000 1.201 118 Q HN 0.185 nan 8.270 nan 0.000 0.426 119 L N 5.354 126.568 121.223 -0.016 0.000 2.455 119 L HA 0.303 4.640 4.340 -0.005 0.000 0.272 119 L C -0.788 176.078 176.870 -0.007 0.000 1.174 119 L CA 0.121 54.959 54.840 -0.004 0.000 0.869 119 L CB 0.339 42.401 42.059 0.005 0.000 1.130 119 L HN 0.729 nan 8.230 nan 0.000 0.474 120 I N 4.064 124.634 120.570 0.000 0.000 2.436 120 I HA 0.297 4.463 4.170 -0.005 0.000 0.289 120 I C -0.260 175.864 176.117 0.012 0.000 1.010 120 I CA -0.289 61.016 61.300 0.009 0.000 1.098 120 I CB 2.031 40.037 38.000 0.010 0.000 1.266 120 I HN 0.564 nan 8.210 nan 0.000 0.434 121 S N 5.381 121.094 115.700 0.022 0.000 2.537 121 S HA 0.682 5.148 4.470 -0.005 0.000 0.301 121 S C -0.778 173.839 174.600 0.027 0.000 1.092 121 S CA -0.768 57.442 58.200 0.017 0.000 1.048 121 S CB 2.228 65.438 63.200 0.016 0.000 1.053 121 S HN 0.405 nan 8.310 nan 0.000 0.501 122 V N 2.105 122.026 119.914 0.011 0.000 2.394 122 V HA 0.422 4.538 4.120 -0.005 0.000 0.282 122 V C -0.894 175.214 176.094 0.023 0.000 1.031 122 V CA -0.588 61.720 62.300 0.013 0.000 0.881 122 V CB 1.339 33.151 31.823 -0.019 0.000 0.982 122 V HN 1.049 nan 8.190 nan 0.000 0.451 123 D N 4.940 125.366 120.400 0.044 0.000 2.468 123 D HA 0.416 5.053 4.640 -0.005 0.000 0.218 123 D C -0.322 176.030 176.300 0.087 0.000 1.155 123 D CA 0.452 54.499 54.000 0.078 0.000 0.924 123 D CB 0.717 41.574 40.800 0.094 0.000 1.029 123 D HN 0.719 nan 8.370 nan 0.000 0.515 124 T N 3.121 117.722 114.554 0.078 0.000 2.853 124 T HA 0.377 4.724 4.350 -0.005 0.000 0.311 124 T C -0.060 174.685 174.700 0.073 0.000 1.307 124 T CA -0.758 61.355 62.100 0.022 0.000 1.019 124 T CB 0.574 69.364 68.868 -0.130 0.000 1.264 124 T HN 0.416 nan 8.240 nan 0.000 0.497 125 W N 2.843 124.098 121.300 -0.074 0.000 2.975 125 W HA 0.320 4.977 4.660 -0.006 0.000 0.316 125 W C 0.053 176.493 176.519 -0.131 0.000 1.131 125 W CA -0.534 56.741 57.345 -0.116 0.000 1.624 125 W CB -0.150 29.108 29.460 -0.336 0.000 1.038 125 W HN 0.494 nan 8.180 nan 0.000 0.571 126 R N 0.940 121.000 120.500 -0.732 0.000 2.312 126 R HA 0.636 4.973 4.340 -0.005 0.000 0.311 126 R C 1.055 177.171 176.300 -0.308 0.000 1.004 126 R CA 0.172 55.904 56.100 -0.612 0.000 0.902 126 R CB 1.595 31.324 30.300 -0.951 0.000 1.073 126 R HN -0.157 nan 8.270 nan 0.000 0.457 127 A N 2.514 125.228 122.820 -0.177 0.000 1.892 127 A HA -0.311 4.006 4.320 -0.005 0.000 0.218 127 A C 2.167 179.679 177.584 -0.120 0.000 1.188 127 A CA 1.850 53.823 52.037 -0.107 0.000 0.631 127 A CB -0.547 18.421 19.000 -0.054 0.000 0.822 127 A HN 0.854 nan 8.150 nan 0.000 0.447 128 Q N -0.346 119.371 119.800 -0.138 0.000 2.062 128 Q HA -0.172 4.164 4.340 -0.005 0.000 0.209 128 Q C 1.980 177.898 176.000 -0.137 0.000 0.996 128 Q CA 2.538 58.270 55.803 -0.120 0.000 0.859 128 Q CB -0.625 28.034 28.738 -0.132 0.000 0.920 128 Q HN 0.395 nan 8.270 nan 0.000 0.415 129 V N 0.322 120.120 119.914 -0.195 0.000 2.295 129 V HA -0.274 3.843 4.120 -0.005 0.000 0.246 129 V C 2.241 178.241 176.094 -0.157 0.000 1.049 129 V CA 1.762 63.953 62.300 -0.182 0.000 1.024 129 V CB -1.332 30.347 31.823 -0.240 0.000 0.648 129 V HN 0.538 nan 8.190 nan 0.000 0.447 130 A N -0.155 122.566 122.820 -0.165 0.000 1.908 130 A HA -0.308 4.009 4.320 -0.005 0.000 0.218 130 A C 2.363 179.819 177.584 -0.214 0.000 1.181 130 A CA 2.388 54.330 52.037 -0.157 0.000 0.627 130 A CB -0.554 18.370 19.000 -0.126 0.000 0.818 130 A HN 0.527 nan 8.150 nan 0.000 0.445 131 K N -0.413 119.882 120.400 -0.175 0.000 2.057 131 K HA -0.105 4.211 4.320 -0.005 0.000 0.207 131 K C 2.105 178.565 176.600 -0.233 0.000 1.049 131 K CA 1.274 57.448 56.287 -0.189 0.000 0.931 131 K CB -0.324 32.178 32.500 0.004 0.000 0.714 131 K HN 0.380 nan 8.250 nan 0.000 0.440 132 A N 0.700 123.439 122.820 -0.134 0.000 2.015 132 A HA -0.032 4.285 4.320 -0.005 0.000 0.219 132 A C 2.192 179.699 177.584 -0.127 0.000 1.163 132 A CA 1.620 53.601 52.037 -0.093 0.000 0.646 132 A CB -0.478 18.486 19.000 -0.061 0.000 0.806 132 A HN 0.478 nan 8.150 nan 0.000 0.448 133 A N -1.135 121.583 122.820 -0.169 0.000 1.898 133 A HA -0.072 4.245 4.320 -0.005 0.000 0.214 133 A C 2.224 179.681 177.584 -0.212 0.000 1.183 133 A CA 1.440 53.394 52.037 -0.140 0.000 0.622 133 A CB -1.086 17.847 19.000 -0.111 0.000 0.824 133 A HN 0.566 nan 8.150 nan 0.000 0.444 134 C N -0.774 118.270 119.300 -0.426 0.000 2.435 134 C HA 0.112 4.569 4.460 -0.005 0.000 0.279 134 C C 3.234 177.916 174.990 -0.513 0.000 1.321 134 C CA 0.634 59.277 59.018 -0.626 0.000 1.752 134 C CB -1.250 25.756 27.740 -1.223 0.000 1.959 134 C HN 0.687 nan 8.230 nan 0.000 0.500 135 A N 0.426 122.986 122.820 -0.434 0.000 1.972 135 A HA 0.120 4.437 4.320 -0.005 0.000 0.219 135 A C 2.292 179.902 177.584 0.043 0.000 1.169 135 A CA 1.854 53.934 52.037 0.070 0.000 0.635 135 A CB -0.580 18.511 19.000 0.153 0.000 0.810 135 A HN 0.569 nan 8.150 nan 0.000 0.446 136 A N -2.131 120.674 122.820 -0.025 0.000 2.016 136 A HA 0.397 4.714 4.320 -0.005 0.000 0.217 136 A C 1.750 179.338 177.584 0.006 0.000 1.162 136 A CA 1.707 53.748 52.037 0.006 0.000 0.662 136 A CB -0.358 18.648 19.000 0.009 0.000 0.812 136 A HN 1.599 nan 8.150 nan 0.000 0.450 137 G N -2.854 105.937 108.800 -0.015 0.000 2.870 137 G HA2 0.316 4.273 3.960 -0.005 0.000 0.216 137 G HA3 0.316 4.273 3.960 -0.005 0.000 0.216 137 G C 0.311 175.200 174.900 -0.018 0.000 0.973 137 G CA 0.035 45.132 45.100 -0.004 0.000 0.807 137 G HN 1.216 nan 8.290 nan 0.000 0.573 138 A N 0.722 123.512 122.820 -0.050 0.000 2.520 138 A HA 0.487 4.804 4.320 -0.005 0.000 0.245 138 A C 1.049 178.609 177.584 -0.040 0.000 1.072 138 A CA 1.002 53.011 52.037 -0.046 0.000 0.761 138 A CB 0.244 19.201 19.000 -0.071 0.000 1.004 138 A HN 0.220 nan 8.150 nan 0.000 0.499 139 D N 0.483 120.876 120.400 -0.013 0.000 2.301 139 D HA 0.095 4.732 4.640 -0.005 0.000 0.206 139 D C -0.095 176.208 176.300 0.005 0.000 0.979 139 D CA 0.813 54.816 54.000 0.005 0.000 0.874 139 D CB 0.323 41.131 40.800 0.013 0.000 0.968 139 D HN 0.393 nan 8.370 nan 0.000 0.510 140 L N 0.940 122.160 121.223 -0.006 0.000 2.438 140 L HA 0.385 4.722 4.340 -0.005 0.000 0.270 140 L C -1.394 175.468 176.870 -0.014 0.000 0.972 140 L CA -0.567 54.272 54.840 -0.002 0.000 0.831 140 L CB 2.064 44.127 42.059 0.007 0.000 1.273 140 L HN -0.222 nan 8.230 nan 0.000 0.405 141 I N 4.500 125.059 120.570 -0.018 0.000 2.337 141 I HA 0.249 4.415 4.170 -0.005 0.000 0.291 141 I C 0.152 176.263 176.117 -0.010 0.000 1.046 141 I CA -0.165 61.122 61.300 -0.023 0.000 1.324 141 I CB 0.664 38.646 38.000 -0.030 0.000 1.409 141 I HN 0.610 nan 8.210 nan 0.000 0.494 142 N N 5.991 124.692 118.700 0.001 0.000 2.868 142 N HA -0.002 4.735 4.740 -0.005 0.000 0.252 142 N C -0.367 175.154 175.510 0.019 0.000 1.130 142 N CA -0.267 52.787 53.050 0.007 0.000 1.026 142 N CB 0.085 38.585 38.487 0.023 0.000 1.335 142 N HN 0.375 nan 8.380 nan 0.000 0.516 143 D N 1.817 122.220 120.400 0.006 0.000 2.398 143 D HA 0.014 4.651 4.640 -0.005 0.000 0.250 143 D C 0.448 176.746 176.300 -0.004 0.000 1.287 143 D CA 0.304 54.328 54.000 0.042 0.000 0.992 143 D CB 0.308 41.122 40.800 0.024 0.000 1.071 143 D HN 0.311 nan 8.370 nan 0.000 0.514 144 T N 2.521 117.110 114.554 0.059 0.000 3.118 144 T HA -0.055 4.292 4.350 -0.005 0.000 0.260 144 T C 0.699 175.226 174.700 -0.289 0.000 1.139 144 T CA 0.443 62.424 62.100 -0.197 0.000 1.085 144 T CB -0.009 68.861 68.868 0.003 0.000 0.934 144 T HN 0.470 nan 8.240 nan 0.000 0.518 145 W N 0.430 121.633 121.300 -0.161 0.000 3.123 145 W HA 0.485 5.141 4.660 -0.007 0.000 0.383 145 W C 1.408 177.832 176.519 -0.159 0.000 1.102 145 W CA -0.664 56.585 57.345 -0.159 0.000 1.865 145 W CB -0.245 29.125 29.460 -0.150 0.000 1.111 145 W HN 0.187 nan 8.180 nan 0.000 0.621 146 G N 0.602 109.395 108.800 -0.012 0.000 2.198 146 G HA2 0.003 3.960 3.960 -0.005 0.000 0.260 146 G HA3 0.003 3.960 3.960 -0.005 0.000 0.260 146 G C 0.877 175.766 174.900 -0.017 0.000 1.025 146 G CA 0.353 45.416 45.100 -0.062 0.000 0.769 146 G HN 1.169 nan 8.290 nan 0.000 0.507 147 G N -2.837 105.986 108.800 0.038 0.000 2.270 147 G HA2 -0.001 3.956 3.960 -0.005 0.000 0.224 147 G HA3 -0.001 3.956 3.960 -0.005 0.000 0.224 147 G C 1.005 175.935 174.900 0.051 0.000 1.079 147 G CA 0.485 45.607 45.100 0.036 0.000 0.807 147 G HN 1.351 nan 8.290 nan 0.000 0.492 148 V N -0.321 119.648 119.914 0.091 0.000 2.358 148 V HA -0.017 4.100 4.120 -0.005 0.000 0.246 148 V C 1.512 177.667 176.094 0.101 0.000 1.047 148 V CA 1.969 64.310 62.300 0.068 0.000 1.035 148 V CB -0.065 31.754 31.823 -0.008 0.000 0.658 148 V HN 0.612 nan 8.190 nan 0.000 0.452 149 D N 0.521 121.012 120.400 0.151 0.000 2.313 149 D HA 0.137 4.773 4.640 -0.005 0.000 0.239 149 D C -1.545 174.788 176.300 0.055 0.000 1.142 149 D CA -1.953 52.111 54.000 0.108 0.000 0.847 149 D CB 1.978 42.836 40.800 0.097 0.000 1.082 149 D HN 0.165 nan 8.370 nan 0.000 0.480 150 P HA -0.018 nan 4.420 nan 0.000 0.229 150 P C 0.744 178.054 177.300 0.017 0.000 1.160 150 P CA 0.320 63.433 63.100 0.022 0.000 0.777 150 P CB 0.327 32.038 31.700 0.019 0.000 0.814 151 A N -1.014 121.815 122.820 0.016 0.000 2.208 151 A HA 0.052 4.369 4.320 -0.005 0.000 0.209 151 A C 2.065 179.657 177.584 0.013 0.000 1.161 151 A CA 0.373 52.418 52.037 0.013 0.000 0.782 151 A CB -0.897 18.108 19.000 0.008 0.000 0.816 151 A HN 0.017 nan 8.150 nan 0.000 0.477 152 M N 1.078 120.685 119.600 0.012 0.000 2.073 152 M HA -0.084 4.393 4.480 -0.005 0.000 0.258 152 M C -1.084 175.223 176.300 0.011 0.000 1.070 152 M CA 1.909 57.214 55.300 0.007 0.000 1.103 152 M CB -1.201 31.407 32.600 0.013 0.000 1.321 152 M HN 0.147 nan 8.290 nan 0.000 0.405 153 P HA -0.114 nan 4.420 nan 0.000 0.220 153 P C 0.834 178.150 177.300 0.028 0.000 1.148 153 P CA 1.292 64.399 63.100 0.012 0.000 0.803 153 P CB -0.210 31.491 31.700 0.001 0.000 0.782 154 E N -0.597 119.621 120.200 0.029 0.000 2.072 154 E HA -0.099 4.248 4.350 -0.005 0.000 0.191 154 E C 1.929 178.569 176.600 0.067 0.000 0.985 154 E CA 0.945 57.368 56.400 0.038 0.000 0.801 154 E CB -0.561 29.156 29.700 0.029 0.000 0.750 154 E HN 0.057 nan 8.360 nan 0.000 0.452 155 V N 1.438 121.397 119.914 0.075 0.000 2.358 155 V HA -0.261 3.856 4.120 -0.005 0.000 0.246 155 V C 2.328 178.530 176.094 0.179 0.000 1.047 155 V CA 1.828 64.208 62.300 0.134 0.000 1.035 155 V CB -0.652 31.211 31.823 0.067 0.000 0.658 155 V HN 0.311 nan 8.190 nan 0.000 0.452 156 A N -0.015 122.862 122.820 0.095 0.000 1.902 156 A HA -0.120 4.196 4.320 -0.005 0.000 0.217 156 A C 2.429 180.083 177.584 0.117 0.000 1.181 156 A CA 2.130 54.221 52.037 0.091 0.000 0.623 156 A CB -0.795 18.230 19.000 0.043 0.000 0.818 156 A HN 0.560 nan 8.150 nan 0.000 0.443 157 A N -0.327 122.546 122.820 0.088 0.000 1.877 157 A HA -0.189 4.128 4.320 -0.005 0.000 0.216 157 A C 2.000 179.624 177.584 0.067 0.000 1.186 157 A CA 1.907 53.985 52.037 0.068 0.000 0.620 157 A CB -0.678 18.349 19.000 0.045 0.000 0.822 157 A HN 0.674 nan 8.150 nan 0.000 0.443 158 E N -1.090 119.155 120.200 0.075 0.000 2.048 158 E HA -0.244 4.103 4.350 -0.005 0.000 0.202 158 E C 1.513 178.074 176.600 -0.065 0.000 1.021 158 E CA 1.939 58.337 56.400 -0.003 0.000 0.825 158 E CB -0.293 29.414 29.700 0.012 0.000 0.756 158 E HN 0.609 nan 8.360 nan 0.000 0.454 159 F N -0.698 119.252 119.950 0.001 0.000 2.710 159 F HA 0.218 4.742 4.527 -0.005 0.000 0.298 159 F C 1.608 177.411 175.800 0.006 0.000 1.137 159 F CA 0.880 58.881 58.000 0.002 0.000 1.444 159 F CB 0.558 39.559 39.000 0.001 0.000 1.111 159 F HN 0.279 nan 8.300 nan 0.000 0.580 160 G N 0.627 109.522 108.800 0.157 0.000 2.160 160 G HA2 -0.110 3.846 3.960 -0.005 0.000 0.244 160 G HA3 -0.110 3.846 3.960 -0.005 0.000 0.244 160 G C 0.227 175.191 174.900 0.107 0.000 1.022 160 G CA -0.080 45.081 45.100 0.102 0.000 0.741 160 G HN 0.633 nan 8.290 nan 0.000 0.508 161 A N -0.313 122.582 122.820 0.125 0.000 2.322 161 A HA 0.852 5.168 4.320 -0.005 0.000 0.269 161 A C 1.202 178.819 177.584 0.055 0.000 1.094 161 A CA 0.626 52.710 52.037 0.079 0.000 0.807 161 A CB 0.671 19.701 19.000 0.051 0.000 1.047 161 A HN 1.747 nan 8.150 nan 0.000 0.487 162 G N -1.020 107.803 108.800 0.039 0.000 2.599 162 G HA2 0.497 4.453 3.960 -0.005 0.000 0.264 162 G HA3 0.497 4.453 3.960 -0.005 0.000 0.264 162 G C -0.866 174.043 174.900 0.015 0.000 1.200 162 G CA -0.165 44.955 45.100 0.033 0.000 0.896 162 G HN 1.015 nan 8.290 nan 0.000 0.536 163 L N 0.172 121.399 121.223 0.005 0.000 2.464 163 L HA 0.515 4.852 4.340 -0.005 0.000 0.266 163 L C -0.614 176.233 176.870 -0.039 0.000 0.965 163 L CA -0.611 54.219 54.840 -0.018 0.000 0.833 163 L CB 2.427 44.471 42.059 -0.025 0.000 1.296 163 L HN 0.330 nan 8.230 nan 0.000 0.405 164 V N 3.830 123.718 119.914 -0.043 0.000 2.406 164 V HA 0.248 4.365 4.120 -0.005 0.000 0.272 164 V C -0.258 175.781 176.094 -0.092 0.000 1.043 164 V CA -0.416 61.846 62.300 -0.062 0.000 0.915 164 V CB 1.004 32.800 31.823 -0.046 0.000 0.988 164 V HN 0.855 nan 8.190 nan 0.000 0.466 165 C N 6.166 125.385 119.300 -0.134 0.000 2.227 165 C HA 0.713 5.170 4.460 -0.005 0.000 0.333 165 C C 0.994 175.902 174.990 -0.138 0.000 1.145 165 C CA -0.808 58.118 59.018 -0.154 0.000 1.643 165 C CB -0.971 26.627 27.740 -0.236 0.000 2.185 165 C HN 0.956 nan 8.230 nan 0.000 0.497 166 A N 2.937 125.681 122.820 -0.128 0.000 2.282 166 A HA 0.649 4.966 4.320 -0.005 0.000 0.319 166 A C -0.361 177.159 177.584 -0.106 0.000 1.121 166 A CA -0.184 51.769 52.037 -0.140 0.000 0.836 166 A CB 0.480 19.322 19.000 -0.263 0.000 1.146 166 A HN 0.913 nan 8.150 nan 0.000 0.494 167 H N 0.613 119.559 119.070 -0.206 0.000 2.589 167 H HA 0.649 5.202 4.556 -0.005 0.000 0.335 167 H C -1.014 174.167 175.328 -0.245 0.000 1.019 167 H CA 0.401 56.313 56.048 -0.226 0.000 1.213 167 H CB 1.546 31.146 29.762 -0.270 0.000 1.472 167 H HN 0.791 nan 8.280 nan 0.000 0.508 183 G N 1.725 110.478 108.800 -0.078 0.000 3.061 183 G HA2 -0.045 3.912 3.960 -0.005 0.000 0.208 183 G HA3 -0.045 3.912 3.960 -0.005 0.000 0.208 183 G C 0.857 175.692 174.900 -0.107 0.000 1.175 183 G CA 0.889 45.952 45.100 -0.061 0.000 0.812 183 G HN 0.460 nan 8.290 nan 0.000 0.523 184 T N -0.746 113.686 114.554 -0.204 0.000 2.773 184 T HA 0.311 4.657 4.350 -0.005 0.000 0.337 184 T C 1.076 175.769 174.700 -0.012 0.000 1.086 184 T CA 0.131 62.140 62.100 -0.151 0.000 0.998 184 T CB 0.585 69.302 68.868 -0.251 0.000 1.281 184 T HN 0.075 nan 8.240 nan 0.000 0.525 185 T N 0.092 114.650 114.554 0.007 0.000 2.788 185 T HA 0.204 4.551 4.350 -0.005 0.000 0.287 185 T C 1.594 176.362 174.700 0.113 0.000 1.007 185 T CA 0.080 62.213 62.100 0.054 0.000 1.005 185 T CB 0.280 69.168 68.868 0.033 0.000 1.012 185 T HN 0.696 nan 8.240 nan 0.000 0.530 186 T N 1.632 116.272 114.554 0.143 0.000 2.652 186 T HA -0.132 4.215 4.350 -0.005 0.000 0.267 186 T C 2.071 176.801 174.700 0.050 0.000 1.039 186 T CA 1.598 63.800 62.100 0.170 0.000 1.153 186 T CB -0.280 68.698 68.868 0.183 0.000 0.863 186 T HN 0.458 nan 8.240 nan 0.000 0.428 187 R N 0.841 121.348 120.500 0.012 0.000 2.152 187 R HA 0.023 4.360 4.340 -0.005 0.000 0.232 187 R C 2.397 178.681 176.300 -0.026 0.000 1.117 187 R CA 1.608 57.676 56.100 -0.053 0.000 0.981 187 R CB -0.988 29.304 30.300 -0.013 0.000 0.870 187 R HN 0.415 nan 8.270 nan 0.000 0.451 188 G N -0.580 108.234 108.800 0.024 0.000 2.418 188 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.217 188 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.217 188 G C 1.374 176.336 174.900 0.105 0.000 1.158 188 G CA 0.950 46.078 45.100 0.048 0.000 0.771 188 G HN 0.224 nan 8.290 nan 0.000 0.545 189 V N 0.672 120.665 119.914 0.132 0.000 2.237 189 V HA -0.198 3.919 4.120 -0.005 0.000 0.245 189 V C 3.032 179.143 176.094 0.028 0.000 1.046 189 V CA 1.661 64.061 62.300 0.167 0.000 1.007 189 V CB -0.771 31.160 31.823 0.180 0.000 0.638 189 V HN 0.241 nan 8.190 nan 0.000 0.445 190 V N 0.360 120.246 119.914 -0.046 0.000 2.252 190 V HA -0.332 3.785 4.120 -0.005 0.000 0.249 190 V C 2.315 178.356 176.094 -0.088 0.000 1.056 190 V CA 2.465 64.692 62.300 -0.121 0.000 1.022 190 V CB -0.824 30.816 31.823 -0.304 0.000 0.641 190 V HN 0.547 nan 8.190 nan 0.000 0.445 191 D N -0.053 120.315 120.400 -0.053 0.000 2.178 191 D HA -0.094 4.542 4.640 -0.005 0.000 0.201 191 D C 2.147 178.441 176.300 -0.010 0.000 0.980 191 D CA 1.588 55.575 54.000 -0.022 0.000 0.842 191 D CB -0.254 40.546 40.800 -0.000 0.000 0.948 191 D HN 0.470 nan 8.370 nan 0.000 0.472 192 A N 0.173 123.002 122.820 0.015 0.000 1.930 192 A HA -0.055 4.262 4.320 -0.005 0.000 0.215 192 A C 2.479 179.991 177.584 -0.120 0.000 1.176 192 A CA 0.746 52.798 52.037 0.025 0.000 0.632 192 A CB -0.544 18.568 19.000 0.188 0.000 0.819 192 A HN 0.116 nan 8.150 nan 0.000 0.445 193 V N 0.403 120.163 119.914 -0.257 0.000 2.237 193 V HA -0.274 3.843 4.120 -0.005 0.000 0.245 193 V C 2.436 178.363 176.094 -0.278 0.000 1.046 193 V CA 2.110 64.097 62.300 -0.522 0.000 1.007 193 V CB -0.711 30.774 31.823 -0.562 0.000 0.638 193 V HN 0.575 nan 8.190 nan 0.000 0.445 194 I N -0.031 120.444 120.570 -0.158 0.000 2.113 194 I HA -0.335 3.832 4.170 -0.005 0.000 0.242 194 I C 2.758 178.849 176.117 -0.044 0.000 1.064 194 I CA 2.092 63.348 61.300 -0.073 0.000 1.320 194 I CB -0.540 37.443 38.000 -0.028 0.000 1.028 194 I HN 0.332 nan 8.210 nan 0.000 0.406 195 S N -0.141 115.539 115.700 -0.033 0.000 2.365 195 S HA -0.230 4.237 4.470 -0.005 0.000 0.225 195 S C 1.985 176.578 174.600 -0.013 0.000 1.039 195 S CA 1.507 59.705 58.200 -0.004 0.000 1.033 195 S CB -0.078 63.129 63.200 0.011 0.000 0.887 195 S HN 0.402 nan 8.310 nan 0.000 0.447 196 Q N 0.355 120.137 119.800 -0.029 0.000 2.302 196 Q HA 0.060 4.397 4.340 -0.005 0.000 0.202 196 Q C 2.419 178.396 176.000 -0.037 0.000 0.936 196 Q CA 1.198 56.996 55.803 -0.007 0.000 0.886 196 Q CB -0.492 28.277 28.738 0.050 0.000 0.986 196 Q HN 0.713 nan 8.270 nan 0.000 0.487 197 V N -2.330 117.537 119.914 -0.078 0.000 2.453 197 V HA -0.075 4.042 4.120 -0.005 0.000 0.247 197 V C 2.143 178.103 176.094 -0.224 0.000 1.048 197 V CA 1.919 64.135 62.300 -0.141 0.000 1.049 197 V CB -1.036 30.695 31.823 -0.153 0.000 0.672 197 V HN 0.101 nan 8.190 nan 0.000 0.457 198 T N 0.481 114.952 114.554 -0.138 0.000 2.821 198 T HA 0.031 4.378 4.350 -0.005 0.000 0.267 198 T C 1.971 176.632 174.700 -0.065 0.000 1.046 198 T CA 1.858 63.907 62.100 -0.085 0.000 1.139 198 T CB -0.419 68.514 68.868 0.109 0.000 0.871 198 T HN 0.758 nan 8.240 nan 0.000 0.454 199 A N 0.568 123.362 122.820 -0.044 0.000 2.014 199 A HA 0.343 4.660 4.320 -0.005 0.000 0.218 199 A C 2.504 180.044 177.584 -0.073 0.000 1.163 199 A CA 1.601 53.623 52.037 -0.025 0.000 0.652 199 A CB -0.745 18.252 19.000 -0.005 0.000 0.808 199 A HN 0.529 nan 8.150 nan 0.000 0.449 200 A N -0.071 122.672 122.820 -0.128 0.000 1.897 200 A HA 0.284 4.601 4.320 -0.005 0.000 0.215 200 A C 2.472 179.920 177.584 -0.227 0.000 1.181 200 A CA 1.652 53.602 52.037 -0.145 0.000 0.620 200 A CB -0.930 17.987 19.000 -0.139 0.000 0.821 200 A HN 0.911 nan 8.150 nan 0.000 0.443 201 A N -0.079 122.486 122.820 -0.424 0.000 1.865 201 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 201 A C 1.898 179.254 177.584 -0.379 0.000 1.191 201 A CA 1.721 53.326 52.037 -0.721 0.000 0.623 201 A CB -0.512 17.408 19.000 -1.800 0.000 0.826 201 A HN 0.436 nan 8.150 nan 0.000 0.444 202 E N -0.588 119.531 120.200 -0.135 0.000 2.209 202 E HA -0.198 4.148 4.350 -0.005 0.000 0.196 202 E C 2.090 178.712 176.600 0.035 0.000 0.993 202 E CA 1.096 57.554 56.400 0.098 0.000 0.819 202 E CB -0.273 29.515 29.700 0.147 0.000 0.745 202 E HN 0.654 nan 8.360 nan 0.000 0.477 203 R N 0.407 120.893 120.500 -0.024 0.000 2.090 203 R HA -0.042 4.295 4.340 -0.005 0.000 0.228 203 R C 2.227 178.519 176.300 -0.014 0.000 1.110 203 R CA 1.173 57.264 56.100 -0.016 0.000 0.973 203 R CB -0.089 30.193 30.300 -0.030 0.000 0.869 203 R HN 0.127 nan 8.270 nan 0.000 0.440 204 A N 0.073 122.867 122.820 -0.044 0.000 1.877 204 A HA -0.133 4.184 4.320 -0.005 0.000 0.216 204 A C 2.193 179.789 177.584 0.020 0.000 1.186 204 A CA 1.553 53.574 52.037 -0.026 0.000 0.620 204 A CB -0.946 18.013 19.000 -0.068 0.000 0.822 204 A HN 0.271 nan 8.150 nan 0.000 0.443 205 V N -0.059 119.889 119.914 0.055 0.000 2.392 205 V HA -0.193 3.924 4.120 -0.005 0.000 0.249 205 V C 2.734 178.870 176.094 0.070 0.000 1.059 205 V CA 2.346 64.707 62.300 0.102 0.000 1.051 205 V CB -0.772 31.168 31.823 0.195 0.000 0.658 205 V HN 0.604 nan 8.190 nan 0.000 0.455 206 A N -0.149 122.705 122.820 0.057 0.000 1.933 206 A HA 0.004 4.321 4.320 -0.005 0.000 0.218 206 A C 2.331 179.934 177.584 0.031 0.000 1.175 206 A CA 1.860 53.922 52.037 0.042 0.000 0.628 206 A CB -0.889 18.132 19.000 0.035 0.000 0.814 206 A HN 0.885 nan 8.150 nan 0.000 0.444 207 A N -2.030 120.806 122.820 0.027 0.000 2.209 207 A HA 0.377 4.694 4.320 -0.005 0.000 0.212 207 A C 1.805 179.405 177.584 0.027 0.000 1.158 207 A CA 1.413 53.464 52.037 0.023 0.000 0.742 207 A CB -0.810 18.200 19.000 0.018 0.000 0.790 207 A HN 1.877 nan 8.150 nan 0.000 0.472 208 G N -2.112 106.708 108.800 0.034 0.000 2.179 208 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.220 208 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.220 208 G C 0.162 175.088 174.900 0.044 0.000 0.990 208 G CA -0.081 45.040 45.100 0.036 0.000 0.646 208 G HN 0.736 nan 8.290 nan 0.000 0.517 209 V N 1.825 121.767 119.914 0.048 0.000 2.599 209 V HA 0.446 4.563 4.120 -0.005 0.000 0.300 209 V C 1.408 177.545 176.094 0.072 0.000 1.034 209 V CA 0.229 62.562 62.300 0.055 0.000 1.115 209 V CB 0.921 32.769 31.823 0.042 0.000 0.934 209 V HN 1.320 nan 8.190 nan 0.000 0.485 210 A N 5.214 128.076 122.820 0.071 0.000 2.548 210 A HA 0.121 4.437 4.320 -0.005 0.000 0.247 210 A C 1.561 179.215 177.584 0.117 0.000 1.067 210 A CA 0.199 52.283 52.037 0.078 0.000 0.757 210 A CB -0.277 18.762 19.000 0.063 0.000 0.996 210 A HN 0.988 nan 8.150 nan 0.000 0.504 211 R N 1.763 122.342 120.500 0.131 0.000 2.119 211 R HA -0.197 4.140 4.340 -0.005 0.000 0.246 211 R C 1.617 178.043 176.300 0.211 0.000 1.146 211 R CA 2.089 58.312 56.100 0.205 0.000 0.962 211 R CB -0.023 30.331 30.300 0.090 0.000 0.863 211 R HN 0.897 nan 8.270 nan 0.000 0.442 212 E N 0.455 120.721 120.200 0.110 0.000 2.494 212 E HA -0.098 4.249 4.350 -0.005 0.000 0.193 212 E C 0.236 176.895 176.600 0.099 0.000 1.074 212 E CA 0.649 57.101 56.400 0.087 0.000 0.867 212 E CB 0.314 30.037 29.700 0.039 0.000 0.924 212 E HN 0.386 nan 8.360 nan 0.000 0.502 213 K N 0.507 120.976 120.400 0.115 0.000 2.438 213 K HA 0.238 4.555 4.320 -0.005 0.000 0.205 213 K C -0.323 176.330 176.600 0.089 0.000 1.033 213 K CA -0.147 56.193 56.287 0.087 0.000 1.089 213 K CB 1.706 34.247 32.500 0.068 0.000 0.857 213 K HN -0.088 nan 8.250 nan 0.000 0.522 214 V N 2.337 122.337 119.914 0.144 0.000 2.439 214 V HA 0.322 4.439 4.120 -0.005 0.000 0.282 214 V C -0.245 175.913 176.094 0.108 0.000 1.039 214 V CA -0.675 61.679 62.300 0.090 0.000 0.913 214 V CB 1.244 33.094 31.823 0.046 0.000 0.983 214 V HN 0.124 nan 8.190 nan 0.000 0.460 215 L N 5.702 126.931 121.223 0.010 0.000 2.346 215 L HA 0.664 5.000 4.340 -0.005 0.000 0.274 215 L C -0.308 176.516 176.870 -0.077 0.000 1.007 215 L CA -0.498 54.345 54.840 0.005 0.000 0.818 215 L CB 1.941 43.995 42.059 -0.007 0.000 1.284 215 L HN 0.629 nan 8.230 nan 0.000 0.424 216 I N -1.706 118.826 120.570 -0.064 0.000 2.377 216 I HA 0.510 4.677 4.170 -0.005 0.000 0.293 216 I C -0.772 175.290 176.117 -0.092 0.000 0.987 216 I CA -0.314 60.913 61.300 -0.122 0.000 1.185 216 I CB 1.626 39.539 38.000 -0.144 0.000 1.341 216 I HN 0.438 nan 8.210 nan 0.000 0.455 217 D N 7.438 127.779 120.400 -0.099 0.000 2.483 217 D HA 0.386 5.023 4.640 -0.005 0.000 0.281 217 D C -1.948 174.291 176.300 -0.102 0.000 1.174 217 D CA -2.319 51.634 54.000 -0.078 0.000 0.938 217 D CB 1.336 42.112 40.800 -0.039 0.000 1.002 217 D HN 0.306 nan 8.370 nan 0.000 0.501 218 P HA 0.058 nan 4.420 nan 0.000 0.221 218 P C 0.396 177.487 177.300 -0.348 0.000 1.150 218 P CA 0.599 63.573 63.100 -0.210 0.000 0.800 218 P CB 0.441 32.039 31.700 -0.169 0.000 0.787 219 A N -1.642 120.994 122.820 -0.306 0.000 2.749 219 A HA 0.184 4.501 4.320 -0.005 0.000 0.299 219 A C -0.109 177.277 177.584 -0.330 0.000 1.105 219 A CA -0.311 51.444 52.037 -0.470 0.000 0.987 219 A CB -1.457 17.452 19.000 -0.151 0.000 1.180 219 A HN 0.102 nan 8.150 nan 0.000 0.528 220 H N 0.619 119.485 119.070 -0.340 0.000 3.070 220 H HA 0.175 4.728 4.556 -0.006 0.000 0.313 220 H C 0.368 175.646 175.328 -0.083 0.000 0.997 220 H CA 1.798 57.738 56.048 -0.180 0.000 1.438 220 H CB 0.197 29.856 29.762 -0.172 0.000 1.455 220 H HN 0.528 nan 8.280 nan 0.000 0.575 221 D N 2.759 122.870 120.400 -0.481 0.000 3.059 221 D HA -0.265 4.372 4.640 -0.005 0.000 0.222 221 D C 0.617 176.981 176.300 0.108 0.000 1.185 221 D CA 1.055 54.931 54.000 -0.208 0.000 0.904 221 D CB -1.092 39.592 40.800 -0.193 0.000 1.122 221 D HN 0.460 nan 8.370 nan 0.000 0.410 222 F N 0.321 120.234 119.950 -0.062 0.000 2.250 222 F HA 0.120 4.644 4.527 -0.006 0.000 0.301 222 F C 1.941 177.750 175.800 0.016 0.000 1.077 222 F CA 1.844 59.848 58.000 0.007 0.000 1.348 222 F CB -0.434 38.590 39.000 0.040 0.000 1.040 222 F HN 0.172 nan 8.300 nan 0.000 0.509 223 G N 0.478 109.367 108.800 0.149 0.000 3.313 223 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.563 223 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.563 223 G C 0.758 175.698 174.900 0.066 0.000 1.037 223 G CA 0.100 45.241 45.100 0.068 0.000 0.848 223 G HN 0.497 nan 8.290 nan 0.000 0.416 224 K N 0.999 121.435 120.400 0.061 0.000 2.218 224 K HA -0.154 4.163 4.320 -0.005 0.000 0.205 224 K C 1.573 178.192 176.600 0.033 0.000 1.046 224 K CA 2.038 58.357 56.287 0.054 0.000 0.933 224 K CB -0.033 32.496 32.500 0.049 0.000 0.728 224 K HN 0.347 nan 8.250 nan 0.000 0.454 225 N N 0.477 119.191 118.700 0.024 0.000 2.353 225 N HA -0.012 4.725 4.740 -0.005 0.000 0.185 225 N C -0.328 175.189 175.510 0.012 0.000 1.098 225 N CA 0.793 53.852 53.050 0.015 0.000 0.872 225 N CB 0.447 38.942 38.487 0.012 0.000 0.970 225 N HN 0.510 nan 8.380 nan 0.000 0.467 226 T N -2.866 111.691 114.554 0.005 0.000 2.849 226 T HA 0.096 4.442 4.350 -0.005 0.000 0.284 226 T C 1.181 175.879 174.700 -0.003 0.000 1.004 226 T CA -0.684 61.412 62.100 -0.007 0.000 1.021 226 T CB 0.632 69.472 68.868 -0.046 0.000 1.013 226 T HN 0.071 nan 8.240 nan 0.000 0.527 227 F N 1.158 121.003 119.950 -0.175 0.000 2.134 227 F HA -0.072 4.452 4.527 -0.006 0.000 0.299 227 F C 2.304 178.008 175.800 -0.159 0.000 1.097 227 F CA 1.677 59.560 58.000 -0.194 0.000 1.264 227 F CB -0.515 38.311 39.000 -0.290 0.000 1.001 227 F HN 0.836 nan 8.300 nan 0.000 0.479 228 H N -1.034 118.012 119.070 -0.039 0.000 2.395 228 H HA 0.035 4.587 4.556 -0.006 0.000 0.299 228 H C 2.520 177.827 175.328 -0.036 0.000 1.070 228 H CA 0.722 56.691 56.048 -0.132 0.000 1.356 228 H CB -0.689 28.890 29.762 -0.305 0.000 1.401 228 H HN 0.421 nan 8.280 nan 0.000 0.524 229 G N 0.801 109.648 108.800 0.079 0.000 2.446 229 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.217 229 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.217 229 G C 1.556 176.502 174.900 0.077 0.000 1.168 229 G CA 0.872 46.074 45.100 0.170 0.000 0.771 229 G HN 0.245 nan 8.290 nan 0.000 0.551 230 L N -0.195 121.008 121.223 -0.034 0.000 2.093 230 L HA 0.083 4.419 4.340 -0.005 0.000 0.208 230 L C 2.771 179.586 176.870 -0.093 0.000 1.085 230 L CA 0.279 55.075 54.840 -0.073 0.000 0.755 230 L CB -0.359 41.627 42.059 -0.121 0.000 0.904 230 L HN 0.167 nan 8.230 nan 0.000 0.435 231 L N -0.271 120.844 121.223 -0.180 0.000 2.012 231 L HA -0.253 4.084 4.340 -0.005 0.000 0.210 231 L C 2.443 179.384 176.870 0.119 0.000 1.073 231 L CA 1.532 56.318 54.840 -0.089 0.000 0.748 231 L CB -0.124 41.839 42.059 -0.161 0.000 0.891 231 L HN 0.280 nan 8.230 nan 0.000 0.431 232 L N -0.943 120.354 121.223 0.124 0.000 2.217 232 L HA -0.207 4.129 4.340 -0.005 0.000 0.211 232 L C 2.448 179.381 176.870 0.105 0.000 1.107 232 L CA 0.683 55.602 54.840 0.132 0.000 0.783 232 L CB -0.332 41.805 42.059 0.131 0.000 0.919 232 L HN 0.343 nan 8.230 nan 0.000 0.442 233 L N -0.300 120.970 121.223 0.078 0.000 2.005 233 L HA -0.214 4.123 4.340 -0.005 0.000 0.207 233 L C 2.835 179.719 176.870 0.023 0.000 1.072 233 L CA 1.246 56.117 54.840 0.052 0.000 0.744 233 L CB -0.475 41.609 42.059 0.043 0.000 0.895 233 L HN 0.235 nan 8.230 nan 0.000 0.433 234 R N -0.729 119.768 120.500 -0.006 0.000 2.170 234 R HA -0.172 4.165 4.340 -0.005 0.000 0.242 234 R C 1.155 177.318 176.300 -0.228 0.000 1.145 234 R CA 1.249 57.280 56.100 -0.114 0.000 0.984 234 R CB -0.075 30.137 30.300 -0.147 0.000 0.869 234 R HN 0.495 nan 8.270 nan 0.000 0.455 235 H N -0.496 118.574 119.070 -0.001 0.000 2.488 235 H HA 0.103 4.656 4.556 -0.006 0.000 0.294 235 H C 1.456 176.785 175.328 0.003 0.000 1.088 235 H CA -0.126 55.923 56.048 0.003 0.000 1.086 235 H CB 0.854 30.618 29.762 0.003 0.000 1.569 235 H HN 0.021 nan 8.280 nan 0.000 0.548 236 V N 0.839 120.794 119.914 0.068 0.000 2.332 236 V HA -0.301 3.815 4.120 -0.005 0.000 0.248 236 V C 2.751 178.870 176.094 0.041 0.000 1.055 236 V CA 1.881 64.208 62.300 0.046 0.000 1.038 236 V CB -0.699 31.147 31.823 0.038 0.000 0.651 236 V HN 0.526 nan 8.190 nan 0.000 0.450 237 A N 0.336 123.176 122.820 0.033 0.000 1.873 237 A HA -0.319 3.998 4.320 -0.005 0.000 0.218 237 A C 1.960 179.572 177.584 0.047 0.000 1.193 237 A CA 2.380 54.435 52.037 0.030 0.000 0.629 237 A CB -0.820 18.189 19.000 0.014 0.000 0.826 237 A HN 0.551 nan 8.150 nan 0.000 0.447 238 D N -0.397 120.050 120.400 0.078 0.000 2.149 238 D HA -0.119 4.518 4.640 -0.005 0.000 0.198 238 D C 1.722 178.057 176.300 0.059 0.000 0.990 238 D CA 0.924 54.974 54.000 0.084 0.000 0.839 238 D CB -0.297 40.583 40.800 0.133 0.000 0.948 238 D HN 0.287 nan 8.370 nan 0.000 0.460 239 L N 0.189 121.444 121.223 0.053 0.000 2.027 239 L HA -0.094 4.243 4.340 -0.005 0.000 0.206 239 L C 2.533 179.432 176.870 0.049 0.000 1.074 239 L CA 0.880 55.742 54.840 0.037 0.000 0.745 239 L CB -1.066 41.000 42.059 0.012 0.000 0.898 239 L HN -0.026 nan 8.230 nan 0.000 0.433 240 V N -0.859 119.077 119.914 0.037 0.000 2.392 240 V HA -0.305 3.812 4.120 -0.005 0.000 0.249 240 V C 2.545 178.656 176.094 0.028 0.000 1.059 240 V CA 1.229 63.548 62.300 0.031 0.000 1.051 240 V CB -0.528 31.308 31.823 0.022 0.000 0.658 240 V HN 0.371 nan 8.190 nan 0.000 0.455 241 M N 0.649 120.266 119.600 0.028 0.000 2.446 241 M HA -0.096 4.381 4.480 -0.005 0.000 0.263 241 M C 2.349 178.656 176.300 0.012 0.000 1.066 241 M CA 1.955 57.265 55.300 0.017 0.000 1.087 241 M CB -1.656 30.957 32.600 0.022 0.000 1.406 241 M HN 0.724 nan 8.290 nan 0.000 0.459 242 T N -3.107 111.472 114.554 0.041 0.000 2.962 242 T HA 0.097 4.444 4.350 -0.005 0.000 0.270 242 T C 1.684 176.354 174.700 -0.050 0.000 1.088 242 T CA 1.404 63.540 62.100 0.060 0.000 1.127 242 T CB -0.323 68.664 68.868 0.199 0.000 0.883 242 T HN 0.553 nan 8.240 nan 0.000 0.493 243 G N 0.089 108.853 108.800 -0.060 0.000 2.217 243 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.246 243 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.246 243 G C -0.070 174.710 174.900 -0.199 0.000 0.990 243 G CA -0.168 44.832 45.100 -0.167 0.000 0.627 243 G HN 0.626 nan 8.290 nan 0.000 0.522 244 W N 1.827 123.116 121.300 -0.018 0.000 2.218 244 W HA 0.556 5.213 4.660 -0.005 0.000 0.326 244 W C -1.843 174.658 176.519 -0.030 0.000 1.276 244 W CA -2.081 55.251 57.345 -0.022 0.000 1.210 244 W CB 0.387 29.832 29.460 -0.025 0.000 1.143 244 W HN -0.021 nan 8.180 nan 0.000 0.563 245 P HA 0.038 nan 4.420 nan 0.000 0.268 245 P C -0.645 176.696 177.300 0.067 0.000 1.204 245 P CA -0.094 63.067 63.100 0.102 0.000 0.768 245 P CB 0.529 32.279 31.700 0.083 0.000 0.842 246 V N 5.119 125.034 119.914 0.001 0.000 2.364 246 V HA 0.187 4.303 4.120 -0.005 0.000 0.272 246 V C 0.260 176.268 176.094 -0.144 0.000 1.036 246 V CA -0.575 61.692 62.300 -0.055 0.000 0.880 246 V CB 1.002 32.788 31.823 -0.061 0.000 0.991 246 V HN 0.389 nan 8.190 nan 0.000 0.460 247 L N 7.059 128.201 121.223 -0.136 0.000 2.312 247 L HA 0.595 4.932 4.340 -0.005 0.000 0.281 247 L C -0.235 176.501 176.870 -0.223 0.000 1.070 247 L CA 0.243 54.971 54.840 -0.187 0.000 0.805 247 L CB 1.183 43.183 42.059 -0.098 0.000 1.174 247 L HN 0.477 nan 8.230 nan 0.000 0.434 248 M N 5.562 124.950 119.600 -0.352 0.000 2.205 248 M HA 0.593 5.069 4.480 -0.005 0.000 0.344 248 M C -0.370 175.872 176.300 -0.096 0.000 1.085 248 M CA -0.429 54.721 55.300 -0.251 0.000 1.001 248 M CB 1.097 33.463 32.600 -0.390 0.000 1.626 248 M HN 0.767 nan 8.290 nan 0.000 0.442 249 A N 5.881 128.669 122.820 -0.053 0.000 3.156 249 A HA 0.654 4.971 4.320 -0.005 0.000 0.311 249 A C -0.993 176.532 177.584 -0.099 0.000 1.129 249 A CA -0.584 51.419 52.037 -0.057 0.000 0.809 249 A CB 0.538 19.505 19.000 -0.055 0.000 1.257 249 A HN 0.782 nan 8.150 nan 0.000 0.491 250 L N 0.810 122.022 121.223 -0.018 0.000 2.333 250 L HA 0.869 5.206 4.340 -0.005 0.000 0.269 250 L C 0.490 177.369 176.870 0.016 0.000 1.010 250 L CA -0.752 54.084 54.840 -0.007 0.000 0.818 250 L CB 2.065 44.155 42.059 0.052 0.000 1.306 250 L HN 0.594 nan 8.230 nan 0.000 0.430 268 L N 3.499 124.722 121.223 0.000 0.000 2.046 268 L HA -0.160 4.176 4.340 -0.005 0.000 0.208 268 L C 2.107 178.975 176.870 -0.003 0.000 1.077 268 L CA 2.017 56.857 54.840 -0.000 0.000 0.747 268 L CB -0.023 42.035 42.059 -0.002 0.000 0.896 268 L HN 0.680 nan 8.230 nan 0.000 0.432 269 E N -1.150 119.047 120.200 -0.004 0.000 2.150 269 E HA -0.148 4.199 4.350 -0.005 0.000 0.193 269 E C 2.126 178.722 176.600 -0.006 0.000 0.985 269 E CA 1.193 57.588 56.400 -0.007 0.000 0.814 269 E CB -0.840 28.856 29.700 -0.007 0.000 0.752 269 E HN 0.558 nan 8.360 nan 0.000 0.466 270 G N 1.377 110.176 108.800 -0.001 0.000 2.402 270 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.216 270 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.216 270 G C 1.671 176.575 174.900 0.006 0.000 1.162 270 G CA 1.329 46.431 45.100 0.003 0.000 0.777 270 G HN 0.261 nan 8.290 nan 0.000 0.539 271 T N 1.371 115.929 114.554 0.007 0.000 2.746 271 T HA -0.008 4.339 4.350 -0.005 0.000 0.267 271 T C 2.379 177.074 174.700 -0.008 0.000 1.039 271 T CA 0.749 62.856 62.100 0.013 0.000 1.142 271 T CB -0.162 68.716 68.868 0.018 0.000 0.866 271 T HN 0.126 nan 8.240 nan 0.000 0.444 272 L N 0.510 121.719 121.223 -0.023 0.000 2.156 272 L HA 0.014 4.351 4.340 -0.005 0.000 0.208 272 L C 3.026 179.867 176.870 -0.050 0.000 1.095 272 L CA 0.859 55.668 54.840 -0.051 0.000 0.770 272 L CB -0.699 41.334 42.059 -0.044 0.000 0.914 272 L HN 0.247 nan 8.230 nan 0.000 0.439 273 A N 0.499 123.304 122.820 -0.026 0.000 1.845 273 A HA -0.204 4.112 4.320 -0.005 0.000 0.215 273 A C 2.574 180.152 177.584 -0.009 0.000 1.195 273 A CA 1.862 53.888 52.037 -0.018 0.000 0.616 273 A CB -0.817 18.178 19.000 -0.008 0.000 0.832 273 A HN 0.373 nan 8.150 nan 0.000 0.443 274 A N -1.001 121.824 122.820 0.008 0.000 1.892 274 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 274 A C 2.321 179.938 177.584 0.056 0.000 1.188 274 A CA 2.575 54.635 52.037 0.038 0.000 0.631 274 A CB -1.494 17.539 19.000 0.055 0.000 0.822 274 A HN 0.470 nan 8.150 nan 0.000 0.447 275 T N 0.354 114.906 114.554 -0.002 0.000 2.684 275 T HA -0.081 4.266 4.350 -0.005 0.000 0.267 275 T C 2.237 176.838 174.700 -0.166 0.000 1.036 275 T CA 1.863 63.874 62.100 -0.148 0.000 1.148 275 T CB -0.591 68.062 68.868 -0.358 0.000 0.863 275 T HN 0.654 nan 8.240 nan 0.000 0.436 276 A N 1.149 123.902 122.820 -0.112 0.000 1.892 276 A HA -0.070 4.247 4.320 -0.005 0.000 0.218 276 A C 2.217 179.796 177.584 -0.007 0.000 1.188 276 A CA 1.414 53.408 52.037 -0.071 0.000 0.631 276 A CB -0.848 18.122 19.000 -0.051 0.000 0.822 276 A HN 0.354 nan 8.150 nan 0.000 0.447 277 L N -0.661 120.572 121.223 0.017 0.000 2.093 277 L HA -0.048 4.288 4.340 -0.005 0.000 0.208 277 L C 2.957 179.874 176.870 0.077 0.000 1.085 277 L CA 1.820 56.682 54.840 0.036 0.000 0.755 277 L CB -0.930 41.144 42.059 0.025 0.000 0.904 277 L HN 0.397 nan 8.230 nan 0.000 0.435 278 A N -0.909 121.997 122.820 0.143 0.000 1.930 278 A HA -0.076 4.241 4.320 -0.005 0.000 0.217 278 A C 2.467 180.219 177.584 0.280 0.000 1.175 278 A CA 1.564 53.733 52.037 0.220 0.000 0.627 278 A CB -0.794 18.411 19.000 0.342 0.000 0.815 278 A HN 0.372 nan 8.150 nan 0.000 0.443 279 A N -0.113 122.906 122.820 0.331 0.000 1.898 279 A HA 0.221 4.538 4.320 -0.005 0.000 0.216 279 A C 2.446 180.111 177.584 0.136 0.000 1.181 279 A CA 1.825 54.034 52.037 0.286 0.000 0.620 279 A CB -0.942 18.134 19.000 0.127 0.000 0.819 279 A HN 1.051 nan 8.150 nan 0.000 0.442 280 A N -0.457 122.412 122.820 0.081 0.000 2.067 280 A HA 0.260 4.577 4.320 -0.005 0.000 0.219 280 A C 2.188 179.800 177.584 0.047 0.000 1.158 280 A CA 1.648 53.714 52.037 0.048 0.000 0.661 280 A CB -0.612 18.404 19.000 0.027 0.000 0.801 280 A HN 1.019 nan 8.150 nan 0.000 0.452 281 A N -1.962 120.893 122.820 0.059 0.000 2.218 281 A HA 0.429 4.746 4.320 -0.005 0.000 0.209 281 A C 1.630 179.240 177.584 0.043 0.000 1.168 281 A CA 1.155 53.218 52.037 0.043 0.000 0.804 281 A CB -0.599 18.424 19.000 0.038 0.000 0.834 281 A HN 1.790 nan 8.150 nan 0.000 0.482 282 G N -1.942 106.895 108.800 0.061 0.000 2.138 282 G HA2 0.178 4.135 3.960 -0.005 0.000 0.193 282 G HA3 0.178 4.135 3.960 -0.005 0.000 0.193 282 G C 0.345 175.269 174.900 0.039 0.000 0.998 282 G CA 0.068 45.198 45.100 0.050 0.000 0.668 282 G HN 1.481 nan 8.290 nan 0.000 0.516 283 A N -0.328 122.518 122.820 0.044 0.000 2.498 283 A HA 0.677 4.994 4.320 -0.005 0.000 0.239 283 A C 1.317 178.870 177.584 -0.051 0.000 1.068 283 A CA 1.411 53.411 52.037 -0.061 0.000 0.766 283 A CB 0.391 19.282 19.000 -0.181 0.000 1.003 283 A HN 0.743 nan 8.150 nan 0.000 0.497 284 R N 1.228 121.660 120.500 -0.112 0.000 2.090 284 R HA 0.307 4.644 4.340 -0.005 0.000 0.219 284 R C 0.553 176.825 176.300 -0.046 0.000 1.100 284 R CA 1.330 57.407 56.100 -0.038 0.000 0.991 284 R CB 0.028 30.315 30.300 -0.021 0.000 0.893 284 R HN 0.787 nan 8.270 nan 0.000 0.443 285 M N -0.349 119.117 119.600 -0.223 0.000 2.531 285 M HA 0.417 4.894 4.480 -0.005 0.000 0.286 285 M C -1.739 174.298 176.300 -0.439 0.000 1.232 285 M CA -0.736 54.477 55.300 -0.144 0.000 0.877 285 M CB 1.964 34.523 32.600 -0.067 0.000 1.726 285 M HN -0.063 nan 8.290 nan 0.000 0.463 286 F N 2.190 122.144 119.950 0.007 0.000 2.539 286 F HA 0.511 5.035 4.527 -0.006 0.000 0.328 286 F C -0.247 175.549 175.800 -0.007 0.000 1.148 286 F CA -0.583 57.417 58.000 0.001 0.000 0.940 286 F CB 1.632 40.634 39.000 0.003 0.000 1.194 286 F HN 0.475 nan 8.300 nan 0.000 0.438 287 R N 3.715 124.277 120.500 0.103 0.000 2.248 287 R HA 0.648 4.984 4.340 -0.005 0.000 0.328 287 R C -1.012 175.310 176.300 0.037 0.000 1.067 287 R CA -0.300 55.825 56.100 0.042 0.000 0.924 287 R CB 0.560 30.862 30.300 0.003 0.000 1.013 287 R HN 0.616 nan 8.270 nan 0.000 0.454 288 V N 0.987 120.902 119.914 0.001 0.000 3.160 288 V HA 0.410 4.526 4.120 -0.005 0.000 0.310 288 V C -0.240 175.797 176.094 -0.094 0.000 1.181 288 V CA -0.628 61.673 62.300 0.002 0.000 1.047 288 V CB 2.081 33.938 31.823 0.058 0.000 1.068 288 V HN 0.884 nan 8.190 nan 0.000 0.441 289 H N -0.028 119.062 119.070 0.033 0.000 2.439 289 H HA 0.401 4.953 4.556 -0.007 0.000 0.299 289 H C 0.146 175.490 175.328 0.027 0.000 1.033 289 H CA 1.097 57.163 56.048 0.029 0.000 1.348 289 H CB 0.557 30.332 29.762 0.022 0.000 1.449 289 H HN 0.716 nan 8.280 nan 0.000 0.544 290 E N 0.304 120.591 120.200 0.145 0.000 2.092 290 E HA 0.142 4.488 4.350 -0.005 0.000 0.271 290 E C 0.281 176.911 176.600 0.050 0.000 0.919 290 E CA -0.175 56.275 56.400 0.083 0.000 0.760 290 E CB 1.802 31.541 29.700 0.065 0.000 1.106 290 E HN 0.020 nan 8.360 nan 0.000 0.408 291 V N 3.159 123.096 119.914 0.039 0.000 2.323 291 V HA -0.216 3.901 4.120 -0.005 0.000 0.244 291 V C 2.043 178.144 176.094 0.011 0.000 1.041 291 V CA 2.046 64.360 62.300 0.024 0.000 1.025 291 V CB -0.546 31.290 31.823 0.021 0.000 0.656 291 V HN 0.817 nan 8.190 nan 0.000 0.451 292 A N 0.509 123.337 122.820 0.014 0.000 1.869 292 A HA -0.281 4.035 4.320 -0.005 0.000 0.218 292 A C 2.448 180.029 177.584 -0.006 0.000 1.203 292 A CA 2.884 54.925 52.037 0.006 0.000 0.638 292 A CB -1.138 17.869 19.000 0.011 0.000 0.831 292 A HN 0.609 nan 8.150 nan 0.000 0.450 293 A N -1.539 121.278 122.820 -0.006 0.000 1.883 293 A HA -0.114 4.202 4.320 -0.005 0.000 0.217 293 A C 2.327 179.886 177.584 -0.041 0.000 1.186 293 A CA 2.474 54.500 52.037 -0.018 0.000 0.624 293 A CB -1.424 17.569 19.000 -0.012 0.000 0.822 293 A HN 0.475 nan 8.150 nan 0.000 0.444 294 T N -0.877 113.650 114.554 -0.046 0.000 2.720 294 T HA -0.159 4.187 4.350 -0.005 0.000 0.268 294 T C 2.065 176.706 174.700 -0.098 0.000 1.037 294 T CA 1.460 63.503 62.100 -0.095 0.000 1.144 294 T CB -0.248 68.572 68.868 -0.080 0.000 0.864 294 T HN 0.510 nan 8.240 nan 0.000 0.444 295 R N 0.822 121.292 120.500 -0.050 0.000 2.083 295 R HA -0.076 4.261 4.340 -0.005 0.000 0.237 295 R C 2.619 178.894 176.300 -0.041 0.000 1.137 295 R CA 1.439 57.518 56.100 -0.035 0.000 0.951 295 R CB -0.097 30.196 30.300 -0.012 0.000 0.851 295 R HN 0.348 nan 8.270 nan 0.000 0.434 296 R N -0.362 120.116 120.500 -0.037 0.000 2.105 296 R HA -0.104 4.232 4.340 -0.005 0.000 0.239 296 R C 2.291 178.562 176.300 -0.048 0.000 1.135 296 R CA 1.504 57.584 56.100 -0.033 0.000 0.967 296 R CB -0.323 29.962 30.300 -0.025 0.000 0.861 296 R HN 0.121 nan 8.270 nan 0.000 0.442 297 V N 1.569 121.439 119.914 -0.074 0.000 2.295 297 V HA -0.218 3.898 4.120 -0.005 0.000 0.246 297 V C 2.289 178.322 176.094 -0.102 0.000 1.049 297 V CA 1.664 63.907 62.300 -0.095 0.000 1.024 297 V CB -0.393 31.347 31.823 -0.137 0.000 0.648 297 V HN 0.288 nan 8.190 nan 0.000 0.447 298 L N -0.537 120.614 121.223 -0.121 0.000 2.141 298 L HA -0.165 4.172 4.340 -0.005 0.000 0.209 298 L C 2.516 179.362 176.870 -0.039 0.000 1.094 298 L CA 1.489 56.273 54.840 -0.094 0.000 0.763 298 L CB -0.680 41.326 42.059 -0.089 0.000 0.908 298 L HN 0.390 nan 8.230 nan 0.000 0.437 299 E N -0.102 120.079 120.200 -0.032 0.000 2.051 299 E HA -0.290 4.056 4.350 -0.005 0.000 0.192 299 E C 2.095 178.686 176.600 -0.015 0.000 0.991 299 E CA 1.629 58.019 56.400 -0.015 0.000 0.799 299 E CB -0.135 29.558 29.700 -0.013 0.000 0.748 299 E HN 0.268 nan 8.360 nan 0.000 0.449 300 M N 0.494 120.080 119.600 -0.023 0.000 2.086 300 M HA -0.137 4.340 4.480 -0.005 0.000 0.261 300 M C 2.103 178.394 176.300 -0.016 0.000 1.067 300 M CA 1.368 56.657 55.300 -0.019 0.000 1.116 300 M CB -0.288 32.297 32.600 -0.024 0.000 1.348 300 M HN -0.041 nan 8.290 nan 0.000 0.407 301 V N 0.791 120.691 119.914 -0.022 0.000 2.252 301 V HA -0.322 3.795 4.120 -0.005 0.000 0.249 301 V C 2.601 178.694 176.094 -0.001 0.000 1.056 301 V CA 2.120 64.412 62.300 -0.013 0.000 1.022 301 V CB -1.776 30.036 31.823 -0.018 0.000 0.641 301 V HN 0.674 nan 8.190 nan 0.000 0.445 302 A N 0.230 123.051 122.820 0.001 0.000 1.933 302 A HA -0.220 4.096 4.320 -0.005 0.000 0.218 302 A C 2.531 180.118 177.584 0.005 0.000 1.175 302 A CA 2.418 54.460 52.037 0.008 0.000 0.628 302 A CB -0.661 18.346 19.000 0.012 0.000 0.814 302 A HN 0.705 nan 8.150 nan 0.000 0.444 303 S N -0.546 115.155 115.700 0.001 0.000 2.425 303 S HA 0.008 4.475 4.470 -0.005 0.000 0.225 303 S C 1.848 176.448 174.600 0.000 0.000 1.024 303 S CA 0.933 59.133 58.200 0.001 0.000 0.951 303 S CB -0.612 62.588 63.200 -0.001 0.000 0.796 303 S HN 0.431 nan 8.310 nan 0.000 0.498 304 I N 2.635 123.205 120.570 -0.001 0.000 2.226 304 I HA -0.226 3.941 4.170 -0.005 0.000 0.245 304 I C 2.707 178.825 176.117 0.001 0.000 1.100 304 I CA 1.731 63.031 61.300 -0.001 0.000 1.374 304 I CB -0.353 37.645 38.000 -0.003 0.000 1.057 304 I HN 0.579 nan 8.210 nan 0.000 0.413 305 Q N 0.597 120.399 119.800 0.004 0.000 2.403 305 Q HA 0.168 4.505 4.340 -0.005 0.000 0.203 305 Q C 1.379 177.382 176.000 0.005 0.000 0.932 305 Q CA 0.707 56.513 55.803 0.006 0.000 0.945 305 Q CB 0.367 29.110 28.738 0.010 0.000 1.045 305 Q HN 0.458 nan 8.270 nan 0.000 0.511 306 G N 0.434 109.236 108.800 0.004 0.000 2.157 306 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.248 306 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.248 306 G C 0.699 175.601 174.900 0.004 0.000 0.979 306 G CA 0.274 45.376 45.100 0.003 0.000 0.650 306 G HN 0.272 nan 8.290 nan 0.000 0.529 307 V N 0.658 120.576 119.914 0.006 0.000 2.488 307 V HA 0.122 4.238 4.120 -0.005 0.000 0.246 307 V C 1.859 177.958 176.094 0.008 0.000 1.046 307 V CA 1.876 64.181 62.300 0.008 0.000 1.053 307 V CB -0.241 31.589 31.823 0.012 0.000 0.679 307 V HN 0.474 nan 8.190 nan 0.000 0.458 308 R N 0.966 121.470 120.500 0.007 0.000 2.536 308 R HA 0.381 4.718 4.340 -0.005 0.000 0.279 308 R C -2.388 173.914 176.300 0.005 0.000 1.001 308 R CA -1.870 54.234 56.100 0.007 0.000 1.027 308 R CB 0.588 30.892 30.300 0.007 0.000 1.096 308 R HN 0.186 nan 8.270 nan 0.000 0.502 309 P HA 0.210 nan 4.420 nan 0.000 0.274 309 P C -2.514 174.787 177.300 0.002 0.000 1.256 309 P CA -1.485 61.617 63.100 0.003 0.000 0.795 309 P CB -0.420 31.283 31.700 0.004 0.000 1.038 310 P HA 0.126 nan 4.420 nan 0.000 0.268 310 P C -1.072 176.229 177.300 0.001 0.000 1.205 310 P CA 0.244 63.345 63.100 0.001 0.000 0.771 310 P CB 0.184 31.884 31.700 0.001 0.000 0.858 311 T N 0.000 114.554 114.554 0.001 0.000 3.816 311 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 311 T CA 0.000 62.101 62.100 0.001 0.000 1.349 311 T CB 0.000 68.868 68.868 0.000 0.000 0.612 311 T HN 0.000 nan 8.240 nan 0.000 0.658