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 1s59_1_B DATA FIRST_RESID 83 DATA SEQUENCE VEETYIMVKP DGIQRGLVGE IISRFEKKGF KLIGLKMFQC PKELAEEHYK DATA SEQUENCE DLSAKSFFPN LIEYITSGPV VCMAWEGVGV VASARKLIGK TDPLQAEPGT DATA SEQUENCE IRGDLAVQTG RNIVHGSDSP ENGKREIGLW FKEGELCKWD SALATWLRE 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.088 176.094 -0.009 0.000 1.182 83 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 83 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 84 E N 2.721 122.919 120.200 -0.002 0.000 2.376 84 E HA 0.383 4.733 4.350 -0.000 0.000 0.266 84 E C -0.338 176.249 176.600 -0.021 0.000 1.009 84 E CA -0.091 56.303 56.400 -0.011 0.000 0.902 84 E CB 0.722 30.415 29.700 -0.011 0.000 0.972 84 E HN 0.759 nan 8.360 nan 0.000 0.439 85 E N 2.539 122.724 120.200 -0.025 0.000 2.317 85 E HA 0.461 4.811 4.350 -0.000 0.000 0.270 85 E C -1.107 175.481 176.600 -0.021 0.000 0.885 85 E CA -0.973 55.410 56.400 -0.028 0.000 0.760 85 E CB 2.200 31.881 29.700 -0.032 0.000 1.227 85 E HN 0.317 nan 8.360 nan 0.000 0.434 86 T N 0.856 115.397 114.554 -0.023 0.000 2.916 86 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 86 T C -1.975 172.768 174.700 0.071 0.000 1.064 86 T CA -0.584 61.512 62.100 -0.006 0.000 1.011 86 T CB 1.023 69.822 68.868 -0.116 0.000 1.152 86 T HN 0.486 nan 8.240 nan 0.000 0.510 87 Y N 3.728 124.018 120.300 -0.018 0.000 2.335 87 Y HA 0.699 5.249 4.550 -0.000 0.000 0.339 87 Y C -0.937 174.933 175.900 -0.049 0.000 0.987 87 Y CA -1.210 56.908 58.100 0.031 0.000 1.140 87 Y CB 0.374 38.897 38.460 0.105 0.000 1.173 87 Y HN 0.483 nan 8.280 nan 0.000 0.486 88 I N 8.317 128.511 120.570 -0.628 0.000 2.465 88 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 88 I C -0.783 174.912 176.117 -0.703 0.000 1.014 88 I CA -0.912 60.033 61.300 -0.592 0.000 1.093 88 I CB 1.986 39.734 38.000 -0.420 0.000 1.267 88 I HN 0.667 nan 8.210 nan 0.000 0.431 89 M N 6.935 126.188 119.600 -0.578 0.000 2.327 89 M HA 0.505 4.984 4.480 -0.000 0.000 0.298 89 M C -1.779 174.420 176.300 -0.168 0.000 1.065 89 M CA -0.631 54.404 55.300 -0.442 0.000 0.916 89 M CB 2.088 34.308 32.600 -0.634 0.000 1.630 89 M HN 0.280 nan 8.290 nan 0.000 0.442 90 V N 5.602 125.463 119.914 -0.088 0.000 2.455 90 V HA 0.274 4.393 4.120 -0.000 0.000 0.273 90 V C 0.296 176.370 176.094 -0.033 0.000 1.045 90 V CA -0.402 61.889 62.300 -0.014 0.000 0.976 90 V CB 0.752 32.590 31.823 0.025 0.000 0.993 90 V HN 0.870 nan 8.190 nan 0.000 0.475 91 K N 5.488 125.881 120.400 -0.011 0.000 2.132 91 K HA 0.218 4.538 4.320 -0.000 0.000 0.240 91 K C -1.579 174.978 176.600 -0.072 0.000 1.036 91 K CA -1.282 54.966 56.287 -0.065 0.000 0.888 91 K CB 0.128 32.620 32.500 -0.014 0.000 1.071 91 K HN 0.262 nan 8.250 nan 0.000 0.502 92 P HA -0.246 nan 4.420 nan 0.000 0.216 92 P C 0.559 177.858 177.300 -0.001 0.000 1.153 92 P CA 1.597 64.635 63.100 -0.102 0.000 0.858 92 P CB 0.030 31.617 31.700 -0.189 0.000 0.789 93 D N -1.114 119.330 120.400 0.074 0.000 2.178 93 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 93 D C 2.197 178.540 176.300 0.072 0.000 0.980 93 D CA 1.706 55.773 54.000 0.113 0.000 0.842 93 D CB -1.584 39.330 40.800 0.189 0.000 0.948 93 D HN 0.158 nan 8.370 nan 0.000 0.472 94 G N 0.741 109.580 108.800 0.064 0.000 2.440 94 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 94 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 94 G C 1.691 176.613 174.900 0.038 0.000 1.154 94 G CA 0.886 46.016 45.100 0.050 0.000 0.767 94 G HN 0.253 nan 8.290 nan 0.000 0.552 95 I N 0.276 120.863 120.570 0.029 0.000 2.233 95 I HA -0.077 4.092 4.170 -0.000 0.000 0.243 95 I C 2.818 178.949 176.117 0.025 0.000 1.093 95 I CA 0.806 62.121 61.300 0.025 0.000 1.380 95 I CB -0.355 37.655 38.000 0.016 0.000 1.067 95 I HN 0.072 nan 8.210 nan 0.000 0.413 96 Q N 0.548 120.364 119.800 0.026 0.000 2.181 96 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 96 Q C 1.898 177.914 176.000 0.027 0.000 0.980 96 Q CA 1.321 57.139 55.803 0.026 0.000 0.862 96 Q CB -0.203 28.555 28.738 0.034 0.000 0.905 96 Q HN 0.518 nan 8.270 nan 0.000 0.429 97 R N -0.579 119.939 120.500 0.031 0.000 2.388 97 R HA 0.146 4.486 4.340 -0.000 0.000 0.247 97 R C 0.592 176.906 176.300 0.024 0.000 0.931 97 R CA 0.446 56.562 56.100 0.027 0.000 1.082 97 R CB 0.329 30.647 30.300 0.030 0.000 1.135 97 R HN 0.239 nan 8.270 nan 0.000 0.525 98 G N 1.858 110.673 108.800 0.025 0.000 2.350 98 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.298 98 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.298 98 G C 0.358 175.274 174.900 0.026 0.000 1.037 98 G CA 0.056 45.171 45.100 0.024 0.000 1.074 98 G HN 0.357 nan 8.290 nan 0.000 0.511 99 L N -0.661 120.581 121.223 0.032 0.000 2.766 99 L HA 0.129 4.469 4.340 -0.000 0.000 0.242 99 L C 2.497 179.394 176.870 0.046 0.000 1.136 99 L CA -0.171 54.689 54.840 0.033 0.000 0.933 99 L CB 0.253 42.331 42.059 0.033 0.000 1.241 99 L HN 0.245 nan 8.230 nan 0.000 0.522 100 V N 0.866 120.811 119.914 0.051 0.000 2.233 100 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 100 V C 2.658 178.802 176.094 0.084 0.000 1.050 100 V CA 2.451 64.792 62.300 0.070 0.000 1.010 100 V CB -1.196 30.665 31.823 0.062 0.000 0.637 100 V HN 0.577 nan 8.190 nan 0.000 0.444 101 G N -1.043 107.797 108.800 0.066 0.000 2.491 101 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 101 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 101 G C 1.526 176.468 174.900 0.069 0.000 1.180 101 G CA 1.136 46.277 45.100 0.069 0.000 0.774 101 G HN 0.560 nan 8.290 nan 0.000 0.562 102 E N -0.109 120.117 120.200 0.044 0.000 2.049 102 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 102 E C 2.593 179.202 176.600 0.014 0.000 1.007 102 E CA 1.136 57.548 56.400 0.021 0.000 0.809 102 E CB -0.193 29.511 29.700 0.007 0.000 0.749 102 E HN 0.558 nan 8.360 nan 0.000 0.450 103 I N 0.638 121.235 120.570 0.044 0.000 2.226 103 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 103 I C 2.401 178.607 176.117 0.148 0.000 1.100 103 I CA 0.921 62.255 61.300 0.057 0.000 1.374 103 I CB -0.260 37.817 38.000 0.129 0.000 1.057 103 I HN 0.190 nan 8.210 nan 0.000 0.413 104 I N 0.178 120.891 120.570 0.239 0.000 2.226 104 I HA -0.289 3.880 4.170 -0.000 0.000 0.245 104 I C 2.656 178.951 176.117 0.296 0.000 1.100 104 I CA 1.298 62.837 61.300 0.398 0.000 1.374 104 I CB -0.331 37.870 38.000 0.336 0.000 1.057 104 I HN 0.155 nan 8.210 nan 0.000 0.413 105 S N 0.398 116.187 115.700 0.149 0.000 2.383 105 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 105 S C 2.037 176.636 174.600 -0.001 0.000 1.030 105 S CA 1.139 59.392 58.200 0.088 0.000 1.002 105 S CB -0.254 62.972 63.200 0.044 0.000 0.829 105 S HN 0.359 nan 8.310 nan 0.000 0.467 106 R N 0.084 120.510 120.500 -0.124 0.000 2.083 106 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 106 R C 1.927 177.998 176.300 -0.383 0.000 1.137 106 R CA 1.476 57.393 56.100 -0.306 0.000 0.951 106 R CB -0.675 29.320 30.300 -0.509 0.000 0.851 106 R HN 0.408 nan 8.270 nan 0.000 0.434 107 F N 1.265 121.063 119.950 -0.253 0.000 2.293 107 F HA -0.066 4.460 4.527 -0.000 0.000 0.300 107 F C 2.331 177.967 175.800 -0.274 0.000 1.086 107 F CA 0.940 58.621 58.000 -0.533 0.000 1.375 107 F CB -0.295 37.805 39.000 -1.500 0.000 1.045 107 F HN 0.081 nan 8.300 nan 0.000 0.516 108 E N 0.332 120.626 120.200 0.157 0.000 2.028 108 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 108 E C 2.048 178.732 176.600 0.141 0.000 0.988 108 E CA 1.012 57.598 56.400 0.309 0.000 0.799 108 E CB -0.128 29.760 29.700 0.313 0.000 0.755 108 E HN 0.341 nan 8.360 nan 0.000 0.447 109 K N 0.731 121.161 120.400 0.050 0.000 2.280 109 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 109 K C 2.015 178.588 176.600 -0.044 0.000 1.047 109 K CA 0.769 57.057 56.287 0.001 0.000 0.942 109 K CB 0.020 32.504 32.500 -0.027 0.000 0.739 109 K HN -0.139 nan 8.250 nan 0.000 0.457 110 K N 0.014 120.370 120.400 -0.073 0.000 2.062 110 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 110 K C 1.162 177.631 176.600 -0.219 0.000 1.051 110 K CA 1.851 58.057 56.287 -0.134 0.000 0.941 110 K CB 0.083 32.528 32.500 -0.092 0.000 0.719 110 K HN 0.231 nan 8.250 nan 0.000 0.440 111 G N -1.992 106.714 108.800 -0.156 0.000 2.273 111 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.162 111 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.162 111 G C -0.141 174.666 174.900 -0.154 0.000 1.006 111 G CA -0.234 44.765 45.100 -0.169 0.000 0.704 111 G HN 0.110 nan 8.290 nan 0.000 0.487 112 F N 1.216 121.278 119.950 0.187 0.000 2.406 112 F HA 0.598 5.124 4.527 -0.000 0.000 0.327 112 F C 0.941 177.024 175.800 0.471 0.000 1.153 112 F CA -0.367 57.796 58.000 0.272 0.000 1.218 112 F CB 0.920 40.070 39.000 0.250 0.000 1.215 112 F HN -0.040 nan 8.300 nan 0.000 0.570 113 K N 2.274 123.013 120.400 0.565 0.000 2.234 113 K HA 0.409 4.729 4.320 -0.000 0.000 0.277 113 K C -1.082 175.667 176.600 0.248 0.000 1.038 113 K CA -0.851 55.651 56.287 0.359 0.000 0.888 113 K CB 0.765 33.262 32.500 -0.005 0.000 1.091 113 K HN 0.547 nan 8.250 nan 0.000 0.467 114 L N 7.091 128.321 121.223 0.012 0.000 2.410 114 L HA 0.184 4.524 4.340 -0.000 0.000 0.273 114 L C 0.378 177.181 176.870 -0.112 0.000 1.144 114 L CA 0.632 55.081 54.840 -0.651 0.000 0.863 114 L CB 0.543 42.107 42.059 -0.824 0.000 1.140 114 L HN 0.812 nan 8.230 nan 0.000 0.463 115 I N 1.178 121.596 120.570 -0.253 0.000 4.526 115 I HA 0.579 4.749 4.170 -0.000 0.000 0.330 115 I C 0.589 176.573 176.117 -0.221 0.000 1.323 115 I CA -0.041 61.205 61.300 -0.090 0.000 1.218 115 I CB 0.501 38.450 38.000 -0.087 0.000 1.233 115 I HN 0.606 nan 8.210 nan 0.000 0.430 116 G N 2.331 110.916 108.800 -0.360 0.000 2.731 116 G HA2 0.671 4.631 3.960 -0.000 0.000 0.298 116 G HA3 0.671 4.631 3.960 -0.000 0.000 0.298 116 G C -2.067 172.775 174.900 -0.096 0.000 1.424 116 G CA -0.461 44.414 45.100 -0.374 0.000 1.029 116 G HN 0.080 nan 8.290 nan 0.000 0.518 117 L N 1.376 122.686 121.223 0.145 0.000 2.549 117 L HA 0.887 5.227 4.340 -0.000 0.000 0.259 117 L C -1.135 175.837 176.870 0.170 0.000 0.934 117 L CA -0.663 54.267 54.840 0.150 0.000 0.865 117 L CB 2.145 44.202 42.059 -0.003 0.000 1.352 117 L HN 0.904 nan 8.230 nan 0.000 0.410 118 K N 3.913 124.387 120.400 0.123 0.000 2.653 118 K HA 0.397 4.717 4.320 -0.000 0.000 0.274 118 K C -1.909 174.740 176.600 0.082 0.000 0.974 118 K CA -0.835 55.501 56.287 0.082 0.000 0.868 118 K CB 1.213 33.747 32.500 0.055 0.000 1.408 118 K HN 0.685 nan 8.250 nan 0.000 0.397 119 M N 3.654 123.313 119.600 0.098 0.000 2.144 119 M HA 0.467 4.947 4.480 -0.000 0.000 0.356 119 M C -1.745 174.675 176.300 0.200 0.000 1.217 119 M CA -0.548 54.820 55.300 0.113 0.000 1.087 119 M CB 0.491 33.135 32.600 0.075 0.000 1.609 119 M HN 0.658 nan 8.290 nan 0.000 0.467 120 F N 3.868 123.821 119.950 0.006 0.000 2.565 120 F HA 0.414 4.941 4.527 -0.001 0.000 0.313 120 F C -1.067 174.751 175.800 0.030 0.000 1.091 120 F CA -0.621 57.388 58.000 0.016 0.000 0.915 120 F CB 1.762 40.778 39.000 0.026 0.000 1.208 120 F HN 0.535 nan 8.300 nan 0.000 0.453 121 Q N 5.543 125.010 119.800 -0.555 0.000 2.465 121 Q HA 0.264 4.604 4.340 -0.000 0.000 0.237 121 Q C -0.911 174.547 176.000 -0.903 0.000 1.051 121 Q CA -0.275 55.231 55.803 -0.494 0.000 0.874 121 Q CB 0.357 28.915 28.738 -0.299 0.000 1.207 121 Q HN 0.783 nan 8.270 nan 0.000 0.508 122 C N 8.145 127.046 119.300 -0.665 0.000 2.677 122 C HA 0.299 4.759 4.460 -0.000 0.000 0.398 122 C C -1.896 172.910 174.990 -0.306 0.000 1.378 122 C CA -1.482 57.246 59.018 -0.485 0.000 1.543 122 C CB -0.583 27.189 27.740 0.053 0.000 2.356 122 C HN 0.680 nan 8.230 nan 0.000 0.609 123 P HA 0.101 nan 4.420 nan 0.000 0.271 123 P C 0.455 177.684 177.300 -0.118 0.000 1.216 123 P CA 0.157 63.154 63.100 -0.173 0.000 0.776 123 P CB 0.654 32.272 31.700 -0.136 0.000 0.881 124 K N 1.743 122.094 120.400 -0.083 0.000 2.107 124 K HA -0.228 4.092 4.320 -0.000 0.000 0.211 124 K C 1.796 178.372 176.600 -0.040 0.000 1.049 124 K CA 1.900 58.154 56.287 -0.054 0.000 0.927 124 K CB -0.065 32.412 32.500 -0.038 0.000 0.714 124 K HN 0.557 nan 8.250 nan 0.000 0.452 125 E N 0.491 120.666 120.200 -0.042 0.000 2.110 125 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 125 E C 2.063 178.628 176.600 -0.058 0.000 0.988 125 E CA 0.864 57.248 56.400 -0.027 0.000 0.804 125 E CB -0.133 29.550 29.700 -0.028 0.000 0.745 125 E HN 0.160 nan 8.360 nan 0.000 0.458 126 L N 1.085 122.234 121.223 -0.123 0.000 2.093 126 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 126 L C 2.204 178.910 176.870 -0.274 0.000 1.085 126 L CA 1.755 56.450 54.840 -0.242 0.000 0.755 126 L CB -0.514 41.354 42.059 -0.319 0.000 0.904 126 L HN 0.003 nan 8.230 nan 0.000 0.435 127 A N -0.792 121.935 122.820 -0.155 0.000 1.873 127 A HA -0.188 4.131 4.320 -0.000 0.000 0.215 127 A C 2.165 179.844 177.584 0.158 0.000 1.186 127 A CA 1.612 53.657 52.037 0.013 0.000 0.616 127 A CB -0.585 18.455 19.000 0.068 0.000 0.823 127 A HN 0.557 nan 8.150 nan 0.000 0.442 128 E N -0.724 119.541 120.200 0.108 0.000 2.268 128 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 128 E C 1.902 178.653 176.600 0.252 0.000 0.995 128 E CA 1.068 57.614 56.400 0.244 0.000 0.836 128 E CB 0.001 29.843 29.700 0.236 0.000 0.763 128 E HN 0.839 nan 8.360 nan 0.000 0.491 129 E N -0.180 120.081 120.200 0.102 0.000 2.122 129 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 129 E C 1.923 178.544 176.600 0.035 0.000 0.977 129 E CA 0.571 56.998 56.400 0.045 0.000 0.820 129 E CB 0.046 29.724 29.700 -0.037 0.000 0.770 129 E HN 0.281 nan 8.360 nan 0.000 0.462 130 H N -0.740 118.277 119.070 -0.087 0.000 2.321 130 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 130 H C 0.615 175.870 175.328 -0.122 0.000 1.087 130 H CA 1.979 57.945 56.048 -0.136 0.000 1.319 130 H CB -0.094 29.573 29.762 -0.158 0.000 1.379 130 H HN 0.194 nan 8.280 nan 0.000 0.501 131 Y N 1.120 121.557 120.300 0.229 0.000 2.596 131 Y HA 0.132 4.682 4.550 -0.000 0.000 0.316 131 Y C 1.987 178.055 175.900 0.280 0.000 1.156 131 Y CA -0.028 58.224 58.100 0.253 0.000 1.300 131 Y CB -0.282 38.401 38.460 0.372 0.000 1.130 131 Y HN 0.246 nan 8.280 nan 0.000 0.518 132 K N 0.543 121.084 120.400 0.235 0.000 2.077 132 K HA -0.278 4.042 4.320 -0.000 0.000 0.213 132 K C 1.002 177.637 176.600 0.059 0.000 1.051 132 K CA 2.381 58.747 56.287 0.132 0.000 0.929 132 K CB -0.006 32.521 32.500 0.045 0.000 0.715 132 K HN 0.243 nan 8.250 nan 0.000 0.451 133 D N 0.245 120.691 120.400 0.077 0.000 2.309 133 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 133 D C 1.433 177.745 176.300 0.019 0.000 0.968 133 D CA 0.925 54.950 54.000 0.042 0.000 0.882 133 D CB 0.079 40.921 40.800 0.071 0.000 0.918 133 D HN 0.346 nan 8.370 nan 0.000 0.503 134 L N 0.349 121.615 121.223 0.071 0.000 2.640 134 L HA 0.066 4.406 4.340 -0.000 0.000 0.230 134 L C 2.166 178.744 176.870 -0.486 0.000 1.123 134 L CA 0.045 54.867 54.840 -0.032 0.000 0.900 134 L CB -0.143 42.057 42.059 0.235 0.000 1.146 134 L HN -0.070 nan 8.230 nan 0.000 0.484 135 S N 1.159 116.306 115.700 -0.922 0.000 2.400 135 S HA -0.333 4.137 4.470 -0.000 0.000 0.234 135 S C 2.082 176.159 174.600 -0.872 0.000 1.049 135 S CA 1.467 58.678 58.200 -1.647 0.000 1.039 135 S CB -0.396 62.271 63.200 -0.889 0.000 0.856 135 S HN 0.432 nan 8.310 nan 0.000 0.465 136 A N 1.989 124.522 122.820 -0.478 0.000 1.970 136 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 136 A C 1.127 178.558 177.584 -0.255 0.000 1.170 136 A CA 0.434 52.298 52.037 -0.287 0.000 0.645 136 A CB -0.259 18.631 19.000 -0.183 0.000 0.816 136 A HN 0.415 nan 8.150 nan 0.000 0.447 137 K N 1.159 121.360 120.400 -0.331 0.000 2.414 137 K HA 0.058 4.378 4.320 -0.000 0.000 0.272 137 K C 1.387 177.784 176.600 -0.338 0.000 0.993 137 K CA 0.714 56.775 56.287 -0.377 0.000 0.964 137 K CB 0.438 32.481 32.500 -0.762 0.000 0.925 137 K HN 0.433 nan 8.250 nan 0.000 0.487 138 S N 1.044 116.642 115.700 -0.168 0.000 2.423 138 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 138 S C 1.587 176.198 174.600 0.018 0.000 1.014 138 S CA 0.928 59.106 58.200 -0.036 0.000 0.965 138 S CB -0.577 62.651 63.200 0.046 0.000 0.785 138 S HN 0.620 nan 8.310 nan 0.000 0.495 139 F N -0.462 119.535 119.950 0.078 0.000 2.797 139 F HA 0.440 4.967 4.527 -0.000 0.000 0.302 139 F C 1.471 177.320 175.800 0.082 0.000 1.130 139 F CA -1.281 56.751 58.000 0.052 0.000 1.387 139 F CB -0.776 38.233 39.000 0.014 0.000 1.107 139 F HN 0.086 nan 8.300 nan 0.000 0.577 140 F N 3.018 122.723 119.950 -0.407 0.000 2.063 140 F HA -0.072 4.454 4.527 -0.000 0.000 0.298 140 F C -0.539 175.238 175.800 -0.039 0.000 1.109 140 F CA 1.561 59.414 58.000 -0.245 0.000 1.212 140 F CB -1.712 37.140 39.000 -0.248 0.000 0.973 140 F HN -0.035 nan 8.300 nan 0.000 0.480 141 P HA -0.186 nan 4.420 nan 0.000 0.214 141 P C 1.033 178.314 177.300 -0.032 0.000 1.163 141 P CA 2.361 65.451 63.100 -0.016 0.000 0.889 141 P CB -0.135 31.593 31.700 0.048 0.000 0.790 142 N N -0.777 117.942 118.700 0.032 0.000 2.036 142 N HA -0.172 4.567 4.740 -0.000 0.000 0.195 142 N C 1.563 177.105 175.510 0.053 0.000 1.037 142 N CA 0.897 53.976 53.050 0.049 0.000 0.855 142 N CB -1.333 37.198 38.487 0.073 0.000 1.033 142 N HN 0.025 nan 8.380 nan 0.000 0.423 143 L N 0.871 122.120 121.223 0.044 0.000 1.990 143 L HA -0.128 4.212 4.340 -0.000 0.000 0.213 143 L C 1.694 178.553 176.870 -0.018 0.000 1.072 143 L CA 1.621 56.470 54.840 0.016 0.000 0.755 143 L CB -0.636 41.374 42.059 -0.082 0.000 0.889 143 L HN 0.158 nan 8.230 nan 0.000 0.432 144 I N -0.508 119.948 120.570 -0.191 0.000 2.226 144 I HA -0.241 3.928 4.170 -0.000 0.000 0.245 144 I C 2.547 178.637 176.117 -0.046 0.000 1.100 144 I CA 1.268 62.472 61.300 -0.160 0.000 1.374 144 I CB -1.475 36.335 38.000 -0.317 0.000 1.057 144 I HN 0.371 nan 8.210 nan 0.000 0.413 145 E N 0.666 120.854 120.200 -0.019 0.000 2.051 145 E HA -0.266 4.083 4.350 -0.000 0.000 0.192 145 E C 2.247 178.888 176.600 0.067 0.000 0.991 145 E CA 1.394 57.806 56.400 0.020 0.000 0.799 145 E CB -0.541 29.179 29.700 0.033 0.000 0.748 145 E HN 0.490 nan 8.360 nan 0.000 0.449 146 Y N 0.152 120.440 120.300 -0.019 0.000 2.128 146 Y HA -0.182 4.367 4.550 -0.000 0.000 0.284 146 Y C 1.990 177.907 175.900 0.028 0.000 1.154 146 Y CA 1.514 59.615 58.100 0.001 0.000 1.149 146 Y CB -0.501 37.956 38.460 -0.005 0.000 0.976 146 Y HN 0.134 nan 8.280 nan 0.000 0.505 147 I N 0.434 120.893 120.570 -0.185 0.000 2.756 147 I HA -0.155 4.015 4.170 -0.000 0.000 0.262 147 I C 1.851 177.907 176.117 -0.102 0.000 1.225 147 I CA 1.965 63.136 61.300 -0.215 0.000 1.472 147 I CB -0.581 37.489 38.000 0.116 0.000 1.094 147 I HN 0.556 nan 8.210 nan 0.000 0.454 148 T N -4.125 110.385 114.554 -0.072 0.000 3.132 148 T HA 0.114 4.464 4.350 -0.000 0.000 0.274 148 T C 1.573 176.235 174.700 -0.063 0.000 1.011 148 T CA 0.370 62.432 62.100 -0.063 0.000 0.899 148 T CB -0.568 68.267 68.868 -0.054 0.000 1.089 148 T HN 0.284 nan 8.240 nan 0.000 0.543 149 S N 0.355 116.016 115.700 -0.064 0.000 2.555 149 S HA 0.480 4.950 4.470 -0.000 0.000 0.230 149 S C 1.052 175.630 174.600 -0.036 0.000 0.978 149 S CA 0.203 58.386 58.200 -0.029 0.000 0.934 149 S CB -0.302 62.908 63.200 0.017 0.000 0.766 149 S HN 0.988 nan 8.310 nan 0.000 0.533 150 G N 0.916 109.679 108.800 -0.062 0.000 2.523 150 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 150 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 150 G C -3.543 171.323 174.900 -0.057 0.000 1.450 150 G CA -1.120 43.951 45.100 -0.049 0.000 0.790 150 G HN 0.051 nan 8.290 nan 0.000 0.496 151 P HA 0.374 nan 4.420 nan 0.000 0.269 151 P C 0.286 177.582 177.300 -0.007 0.000 1.209 151 P CA 0.052 63.135 63.100 -0.028 0.000 0.776 151 P CB 1.536 33.229 31.700 -0.012 0.000 0.876 152 V N 0.755 120.688 119.914 0.032 0.000 3.177 152 V HA 0.637 4.757 4.120 -0.000 0.000 0.319 152 V C -0.495 175.637 176.094 0.063 0.000 1.125 152 V CA -0.960 61.358 62.300 0.030 0.000 1.029 152 V CB 1.981 33.822 31.823 0.030 0.000 1.119 152 V HN 0.247 nan 8.190 nan 0.000 0.452 153 V N 1.152 121.078 119.914 0.021 0.000 2.350 153 V HA 0.363 4.483 4.120 -0.000 0.000 0.285 153 V C -0.056 176.023 176.094 -0.025 0.000 1.014 153 V CA -0.317 62.002 62.300 0.031 0.000 0.831 153 V CB 0.962 32.810 31.823 0.043 0.000 1.000 153 V HN 1.139 nan 8.190 nan 0.000 0.433 154 C N 6.823 126.109 119.300 -0.023 0.000 2.463 154 C HA 0.725 5.184 4.460 -0.000 0.000 0.380 154 C C 0.307 175.377 174.990 0.133 0.000 1.264 154 C CA -0.515 58.454 59.018 -0.083 0.000 2.161 154 C CB -0.003 27.534 27.740 -0.338 0.000 2.515 154 C HN 0.816 nan 8.230 nan 0.000 0.565 155 M N 2.074 121.772 119.600 0.164 0.000 2.575 155 M HA 0.651 5.131 4.480 -0.000 0.000 0.284 155 M C -0.765 175.618 176.300 0.138 0.000 1.253 155 M CA -0.273 55.134 55.300 0.178 0.000 0.861 155 M CB 2.204 34.865 32.600 0.103 0.000 1.733 155 M HN 0.692 nan 8.290 nan 0.000 0.462 156 A N 1.407 124.111 122.820 -0.193 0.000 2.408 156 A HA 0.818 5.138 4.320 -0.000 0.000 0.295 156 A C -2.421 174.917 177.584 -0.410 0.000 1.040 156 A CA -0.440 51.452 52.037 -0.241 0.000 0.707 156 A CB 0.882 19.587 19.000 -0.493 0.000 1.235 156 A HN 0.830 nan 8.150 nan 0.000 0.418 157 W N 0.593 121.794 121.300 -0.165 0.000 2.761 157 W HA 0.677 5.337 4.660 -0.000 0.000 0.340 157 W C 0.221 176.667 176.519 -0.122 0.000 1.072 157 W CA -0.232 57.035 57.345 -0.130 0.000 1.215 157 W CB 1.700 31.022 29.460 -0.229 0.000 1.420 157 W HN 0.784 nan 8.180 nan 0.000 0.519 158 E N 0.973 121.291 120.200 0.196 0.000 2.244 158 E HA 0.739 5.088 4.350 -0.000 0.000 0.266 158 E C -0.296 176.434 176.600 0.216 0.000 0.914 158 E CA -0.822 55.642 56.400 0.107 0.000 0.794 158 E CB 1.928 31.645 29.700 0.029 0.000 1.210 158 E HN 0.676 nan 8.360 nan 0.000 0.414 159 G N 0.906 109.798 108.800 0.152 0.000 2.307 159 G HA2 0.028 3.988 3.960 -0.000 0.000 0.348 159 G HA3 0.028 3.988 3.960 -0.000 0.000 0.348 159 G C -1.101 173.911 174.900 0.187 0.000 1.603 159 G CA -0.482 44.784 45.100 0.277 0.000 0.961 159 G HN 0.592 nan 8.290 nan 0.000 0.686 160 V N 2.273 122.291 119.914 0.174 0.000 2.617 160 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 160 V C 1.702 177.892 176.094 0.161 0.000 1.040 160 V CA 2.337 64.707 62.300 0.117 0.000 1.149 160 V CB 0.826 32.700 31.823 0.084 0.000 0.914 160 V HN 2.956 nan 8.190 nan 0.000 0.487 161 G N 3.969 112.813 108.800 0.074 0.000 2.166 161 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 161 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 161 G C 0.803 175.686 174.900 -0.029 0.000 0.986 161 G CA 0.866 46.001 45.100 0.057 0.000 0.683 161 G HN 1.571 nan 8.290 nan 0.000 0.527 162 V N -0.232 119.562 119.914 -0.200 0.000 2.490 162 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 162 V C 2.729 178.547 176.094 -0.460 0.000 1.061 162 V CA 2.772 64.624 62.300 -0.747 0.000 1.064 162 V CB -0.150 31.199 31.823 -0.790 0.000 0.670 162 V HN 0.404 nan 8.190 nan 0.000 0.461 163 V N 0.411 120.188 119.914 -0.228 0.000 2.223 163 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 163 V C 2.807 178.832 176.094 -0.115 0.000 1.045 163 V CA 2.336 64.544 62.300 -0.153 0.000 1.000 163 V CB -1.238 30.539 31.823 -0.076 0.000 0.635 163 V HN 0.640 nan 8.190 nan 0.000 0.445 164 A N -0.931 121.850 122.820 -0.065 0.000 1.902 164 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 164 A C 2.557 180.135 177.584 -0.011 0.000 1.181 164 A CA 2.361 54.383 52.037 -0.025 0.000 0.623 164 A CB -0.894 18.106 19.000 0.000 0.000 0.818 164 A HN 0.486 nan 8.150 nan 0.000 0.443 165 S N -0.383 115.316 115.700 -0.002 0.000 2.359 165 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 165 S C 2.163 176.801 174.600 0.063 0.000 1.035 165 S CA 1.626 59.871 58.200 0.075 0.000 1.018 165 S CB -0.493 62.850 63.200 0.240 0.000 0.876 165 S HN 0.861 nan 8.310 nan 0.000 0.448 166 A N 1.702 124.497 122.820 -0.042 0.000 2.019 166 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 166 A C 2.194 179.797 177.584 0.032 0.000 1.164 166 A CA 1.012 53.065 52.037 0.026 0.000 0.644 166 A CB -0.433 18.402 19.000 -0.276 0.000 0.805 166 A HN 0.454 nan 8.150 nan 0.000 0.449 167 R N -0.239 120.251 120.500 -0.017 0.000 2.119 167 R HA -0.031 4.309 4.340 -0.000 0.000 0.222 167 R C 2.075 178.384 176.300 0.014 0.000 1.088 167 R CA 1.441 57.535 56.100 -0.010 0.000 0.984 167 R CB -0.461 29.829 30.300 -0.016 0.000 0.884 167 R HN 0.719 nan 8.270 nan 0.000 0.447 168 K N 0.950 121.363 120.400 0.023 0.000 2.076 168 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 168 K C 2.133 178.740 176.600 0.011 0.000 1.051 168 K CA 0.655 56.954 56.287 0.020 0.000 0.949 168 K CB 0.034 32.551 32.500 0.028 0.000 0.726 168 K HN 0.033 nan 8.250 nan 0.000 0.443 169 L N 0.949 122.185 121.223 0.021 0.000 2.083 169 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 169 L C 2.394 179.233 176.870 -0.052 0.000 1.083 169 L CA 1.051 55.863 54.840 -0.047 0.000 0.752 169 L CB -0.329 41.659 42.059 -0.118 0.000 0.899 169 L HN 0.239 nan 8.230 nan 0.000 0.433 170 I N -0.718 119.866 120.570 0.023 0.000 2.163 170 I HA -0.071 4.099 4.170 -0.000 0.000 0.240 170 I C 1.178 177.299 176.117 0.007 0.000 1.081 170 I CA 0.974 62.291 61.300 0.030 0.000 1.353 170 I CB -0.529 37.506 38.000 0.059 0.000 1.054 170 I HN 0.402 nan 8.210 nan 0.000 0.407 171 G N 0.704 109.510 108.800 0.009 0.000 2.619 171 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 171 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 171 G C -0.597 174.312 174.900 0.015 0.000 1.256 171 G CA -0.923 44.181 45.100 0.007 0.000 0.826 171 G HN 0.176 nan 8.290 nan 0.000 0.619 172 K N 0.204 120.612 120.400 0.013 0.000 2.591 172 K HA 0.178 4.498 4.320 -0.000 0.000 0.280 172 K C 1.948 178.562 176.600 0.022 0.000 0.964 172 K CA 0.796 57.093 56.287 0.017 0.000 1.014 172 K CB 0.189 32.696 32.500 0.011 0.000 0.877 172 K HN 0.565 nan 8.250 nan 0.000 0.502 173 T N 0.626 115.198 114.554 0.030 0.000 2.685 173 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 173 T C 0.601 175.310 174.700 0.016 0.000 1.034 173 T CA 1.462 63.584 62.100 0.036 0.000 1.149 173 T CB -0.168 68.722 68.868 0.037 0.000 0.860 173 T HN 0.580 nan 8.240 nan 0.000 0.449 174 D N 1.372 121.774 120.400 0.003 0.000 2.339 174 D HA 0.169 4.809 4.640 -0.000 0.000 0.241 174 D C -1.890 174.408 176.300 -0.004 0.000 1.183 174 D CA -2.583 51.412 54.000 -0.009 0.000 0.859 174 D CB 1.598 42.390 40.800 -0.014 0.000 1.067 174 D HN -0.006 nan 8.370 nan 0.000 0.484 175 P HA -0.123 nan 4.420 nan 0.000 0.217 175 P C 1.515 178.811 177.300 -0.006 0.000 1.148 175 P CA 0.943 64.041 63.100 -0.002 0.000 0.828 175 P CB 0.259 31.958 31.700 -0.002 0.000 0.783 176 L N -1.428 119.789 121.223 -0.010 0.000 2.217 176 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 176 L C 2.282 179.148 176.870 -0.008 0.000 1.107 176 L CA 1.122 55.956 54.840 -0.010 0.000 0.783 176 L CB -0.658 41.393 42.059 -0.012 0.000 0.919 176 L HN 0.001 nan 8.230 nan 0.000 0.442 177 Q N 0.058 119.855 119.800 -0.006 0.000 2.376 177 Q HA 0.237 4.577 4.340 -0.000 0.000 0.206 177 Q C 0.963 176.962 176.000 -0.003 0.000 0.921 177 Q CA 0.349 56.149 55.803 -0.004 0.000 0.911 177 Q CB 0.083 28.819 28.738 -0.003 0.000 1.032 177 Q HN 0.366 nan 8.270 nan 0.000 0.510 178 A N 2.175 124.993 122.820 -0.002 0.000 2.531 178 A HA 0.029 4.349 4.320 -0.000 0.000 0.236 178 A C 0.272 177.852 177.584 -0.006 0.000 1.062 178 A CA 0.019 52.055 52.037 -0.002 0.000 0.760 178 A CB 0.250 19.249 19.000 -0.001 0.000 0.995 178 A HN -0.025 nan 8.150 nan 0.000 0.501 179 E N 1.728 121.924 120.200 -0.007 0.000 2.354 179 E HA 0.260 4.610 4.350 -0.000 0.000 0.269 179 E C -2.392 174.199 176.600 -0.015 0.000 1.036 179 E CA -1.959 54.435 56.400 -0.010 0.000 0.876 179 E CB 0.052 29.746 29.700 -0.009 0.000 1.009 179 E HN 0.333 nan 8.360 nan 0.000 0.416 180 P HA 0.042 nan 4.420 nan 0.000 0.263 180 P C 0.640 177.925 177.300 -0.024 0.000 1.195 180 P CA 0.953 64.042 63.100 -0.018 0.000 0.762 180 P CB 0.497 32.188 31.700 -0.016 0.000 0.799 181 G N 1.749 110.530 108.800 -0.031 0.000 2.428 181 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.199 181 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.199 181 G C 0.319 175.186 174.900 -0.055 0.000 1.005 181 G CA 0.146 45.221 45.100 -0.042 0.000 0.671 181 G HN 0.741 nan 8.290 nan 0.000 0.485 182 T N -0.221 114.306 114.554 -0.046 0.000 2.899 182 T HA 0.718 5.068 4.350 -0.000 0.000 0.284 182 T C 1.774 176.441 174.700 -0.055 0.000 1.004 182 T CA -0.094 61.974 62.100 -0.054 0.000 1.043 182 T CB 1.682 70.531 68.868 -0.031 0.000 1.013 182 T HN 0.227 nan 8.240 nan 0.000 0.518 183 I N 0.845 121.374 120.570 -0.068 0.000 2.058 183 I HA -0.205 3.965 4.170 -0.000 0.000 0.235 183 I C 3.118 179.222 176.117 -0.021 0.000 1.053 183 I CA 1.471 62.738 61.300 -0.055 0.000 1.313 183 I CB -0.408 37.561 38.000 -0.052 0.000 1.039 183 I HN 0.704 nan 8.210 nan 0.000 0.396 184 R N 0.696 121.194 120.500 -0.004 0.000 2.117 184 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 184 R C 2.348 178.647 176.300 -0.002 0.000 1.143 184 R CA 1.533 57.637 56.100 0.007 0.000 0.968 184 R CB -0.806 29.505 30.300 0.018 0.000 0.863 184 R HN 0.545 nan 8.270 nan 0.000 0.444 185 G N 0.902 109.696 108.800 -0.009 0.000 2.408 185 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 185 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 185 G C 0.930 175.821 174.900 -0.014 0.000 1.150 185 G CA 0.758 45.852 45.100 -0.012 0.000 0.776 185 G HN 0.217 nan 8.290 nan 0.000 0.542 186 D N 0.141 120.529 120.400 -0.020 0.000 2.183 186 D HA 0.055 4.695 4.640 -0.000 0.000 0.205 186 D C 2.304 178.595 176.300 -0.014 0.000 0.962 186 D CA 0.556 54.544 54.000 -0.020 0.000 0.849 186 D CB 0.146 40.928 40.800 -0.031 0.000 0.978 186 D HN 0.337 nan 8.370 nan 0.000 0.488 187 L N -0.552 120.665 121.223 -0.010 0.000 2.766 187 L HA 0.458 4.798 4.340 -0.000 0.000 0.242 187 L C 0.648 177.522 176.870 0.006 0.000 1.136 187 L CA -0.286 54.552 54.840 -0.002 0.000 0.933 187 L CB 0.589 42.647 42.059 -0.001 0.000 1.241 187 L HN -0.168 nan 8.230 nan 0.000 0.522 188 A N 0.223 123.046 122.820 0.005 0.000 2.435 188 A HA 0.687 5.006 4.320 -0.000 0.000 0.296 188 A C 0.343 177.927 177.584 0.001 0.000 1.147 188 A CA 0.063 52.105 52.037 0.009 0.000 0.775 188 A CB 1.870 20.881 19.000 0.017 0.000 1.340 188 A HN -0.060 nan 8.150 nan 0.000 0.427 189 V N -3.361 116.551 119.914 -0.003 0.000 3.426 189 V HA 0.402 4.521 4.120 -0.000 0.000 0.279 189 V C 0.062 176.145 176.094 -0.019 0.000 1.544 189 V CA 0.658 62.952 62.300 -0.010 0.000 1.017 189 V CB -0.403 31.414 31.823 -0.009 0.000 0.821 189 V HN 0.845 nan 8.190 nan 0.000 0.432 190 Q N -0.429 119.355 119.800 -0.026 0.000 2.345 190 Q HA 0.385 4.725 4.340 -0.000 0.000 0.275 190 Q C 0.338 176.303 176.000 -0.059 0.000 1.063 190 Q CA 0.182 55.958 55.803 -0.046 0.000 0.819 190 Q CB 2.528 31.230 28.738 -0.059 0.000 1.356 190 Q HN 0.241 nan 8.270 nan 0.000 0.418 191 T N 1.348 115.860 114.554 -0.070 0.000 2.720 191 T HA -0.135 4.214 4.350 -0.000 0.000 0.268 191 T C 1.319 175.939 174.700 -0.133 0.000 1.037 191 T CA 1.676 63.728 62.100 -0.080 0.000 1.144 191 T CB -0.292 68.520 68.868 -0.093 0.000 0.864 191 T HN 0.817 nan 8.240 nan 0.000 0.444 192 G N 0.565 109.248 108.800 -0.195 0.000 2.679 192 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 192 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 192 G C 1.020 175.620 174.900 -0.500 0.000 1.137 192 G CA 0.070 44.962 45.100 -0.347 0.000 0.787 192 G HN 0.272 nan 8.290 nan 0.000 0.534 193 R N 0.616 120.974 120.500 -0.237 0.000 2.711 193 R HA 0.076 4.416 4.340 -0.000 0.000 0.350 193 R C -0.017 176.297 176.300 0.022 0.000 1.146 193 R CA -0.353 55.687 56.100 -0.101 0.000 1.190 193 R CB -0.069 30.198 30.300 -0.056 0.000 1.312 193 R HN 0.397 nan 8.270 nan 0.000 0.635 194 N N 1.594 120.321 118.700 0.044 0.000 2.484 194 N HA -0.037 4.703 4.740 -0.000 0.000 0.245 194 N C 1.291 176.866 175.510 0.108 0.000 1.184 194 N CA -0.068 53.022 53.050 0.066 0.000 0.884 194 N CB -0.639 37.878 38.487 0.051 0.000 1.182 194 N HN 0.567 nan 8.380 nan 0.000 0.493 195 I N -4.444 116.206 120.570 0.132 0.000 3.236 195 I HA -0.386 3.784 4.170 -0.000 0.000 0.228 195 I C -0.416 175.762 176.117 0.103 0.000 0.598 195 I CA 1.137 62.508 61.300 0.118 0.000 1.327 195 I CB -1.438 36.608 38.000 0.076 0.000 1.049 195 I HN 0.151 nan 8.210 nan 0.000 0.363 196 V N -0.220 119.761 119.914 0.112 0.000 3.216 196 V HA 0.693 4.812 4.120 -0.000 0.000 0.302 196 V C -1.187 174.986 176.094 0.132 0.000 1.286 196 V CA -0.223 62.132 62.300 0.092 0.000 1.048 196 V CB 2.304 34.173 31.823 0.077 0.000 1.081 196 V HN 0.484 nan 8.190 nan 0.000 0.442 197 H N 1.496 120.547 119.070 -0.031 0.000 2.797 197 H HA 0.878 5.434 4.556 -0.000 0.000 0.372 197 H C -0.415 174.865 175.328 -0.079 0.000 1.168 197 H CA 0.098 56.134 56.048 -0.020 0.000 1.163 197 H CB 2.401 32.141 29.762 -0.037 0.000 1.778 197 H HN 1.042 nan 8.280 nan 0.000 0.551 198 G N 1.374 109.541 108.800 -1.055 0.000 2.739 198 G HA2 0.373 4.332 3.960 -0.000 0.000 0.292 198 G HA3 0.373 4.332 3.960 -0.000 0.000 0.292 198 G C -1.196 173.305 174.900 -0.665 0.000 1.444 198 G CA -0.738 43.934 45.100 -0.713 0.000 1.144 198 G HN 0.678 nan 8.290 nan 0.000 0.550 199 S N 1.483 116.989 115.700 -0.323 0.000 2.626 199 S HA 0.038 4.507 4.470 -0.000 0.000 0.303 199 S C 1.297 175.880 174.600 -0.028 0.000 1.256 199 S CA 0.425 58.620 58.200 -0.009 0.000 1.069 199 S CB 0.936 64.193 63.200 0.094 0.000 0.807 199 S HN 0.819 nan 8.310 nan 0.000 0.500 200 D N 0.899 121.327 120.400 0.046 0.000 2.349 200 D HA -0.020 4.620 4.640 -0.000 0.000 0.224 200 D C 0.489 176.807 176.300 0.029 0.000 1.029 200 D CA 0.206 54.228 54.000 0.037 0.000 0.879 200 D CB -0.034 40.812 40.800 0.076 0.000 0.906 200 D HN 0.467 nan 8.370 nan 0.000 0.528 201 S N -1.620 114.099 115.700 0.032 0.000 2.567 201 S HA 0.368 4.838 4.470 -0.000 0.000 0.270 201 S C -2.535 172.078 174.600 0.022 0.000 1.152 201 S CA -0.972 57.242 58.200 0.023 0.000 0.835 201 S CB 2.195 65.413 63.200 0.031 0.000 1.115 201 S HN -0.250 nan 8.310 nan 0.000 0.459 202 P HA -0.178 nan 4.420 nan 0.000 0.216 202 P C 1.264 178.578 177.300 0.023 0.000 1.150 202 P CA 1.922 65.028 63.100 0.010 0.000 0.837 202 P CB -0.123 31.579 31.700 0.003 0.000 0.786 203 E N 0.578 120.793 120.200 0.025 0.000 2.106 203 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 203 E C 1.808 178.433 176.600 0.042 0.000 0.984 203 E CA 1.312 57.729 56.400 0.028 0.000 0.806 203 E CB -1.138 28.576 29.700 0.024 0.000 0.750 203 E HN 0.265 nan 8.360 nan 0.000 0.458 204 N N 0.344 119.076 118.700 0.054 0.000 2.331 204 N HA -0.040 4.699 4.740 -0.000 0.000 0.180 204 N C 1.895 177.472 175.510 0.112 0.000 1.019 204 N CA 0.662 53.761 53.050 0.082 0.000 0.881 204 N CB -0.121 38.425 38.487 0.099 0.000 0.972 204 N HN 0.355 nan 8.380 nan 0.000 0.435 205 G N 1.367 110.223 108.800 0.093 0.000 2.421 205 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 205 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 205 G C 1.461 176.422 174.900 0.102 0.000 1.171 205 G CA 0.738 45.904 45.100 0.110 0.000 0.775 205 G HN 0.239 nan 8.290 nan 0.000 0.543 206 K N -0.115 120.323 120.400 0.063 0.000 2.057 206 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 206 K C 2.567 179.199 176.600 0.054 0.000 1.050 206 K CA 0.881 57.197 56.287 0.047 0.000 0.935 206 K CB -0.162 32.355 32.500 0.028 0.000 0.715 206 K HN 0.213 nan 8.250 nan 0.000 0.439 207 R N 1.811 122.345 120.500 0.056 0.000 2.080 207 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 207 R C 1.775 178.115 176.300 0.067 0.000 1.137 207 R CA 1.952 58.081 56.100 0.050 0.000 0.943 207 R CB -0.048 30.278 30.300 0.044 0.000 0.846 207 R HN 0.237 nan 8.270 nan 0.000 0.431 208 E N 0.252 120.514 120.200 0.103 0.000 2.072 208 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 208 E C 2.136 178.731 176.600 -0.008 0.000 0.985 208 E CA 1.314 57.768 56.400 0.090 0.000 0.801 208 E CB -0.097 29.674 29.700 0.117 0.000 0.750 208 E HN 0.429 nan 8.360 nan 0.000 0.452 209 I N 1.026 121.651 120.570 0.092 0.000 2.361 209 I HA -0.176 3.993 4.170 -0.000 0.000 0.251 209 I C 2.410 178.654 176.117 0.212 0.000 1.133 209 I CA 1.129 62.564 61.300 0.225 0.000 1.413 209 I CB -0.369 37.709 38.000 0.131 0.000 1.073 209 I HN 0.173 nan 8.210 nan 0.000 0.424 210 G N 0.497 109.359 108.800 0.104 0.000 2.430 210 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 210 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 210 G C 1.578 176.495 174.900 0.028 0.000 1.146 210 G CA 0.104 45.244 45.100 0.066 0.000 0.793 210 G HN 0.214 nan 8.290 nan 0.000 0.537 211 L N -0.864 120.361 121.223 0.003 0.000 2.095 211 L HA 0.256 4.596 4.340 -0.000 0.000 0.204 211 L C 2.240 178.951 176.870 -0.264 0.000 1.080 211 L CA 1.280 56.043 54.840 -0.128 0.000 0.759 211 L CB -0.421 41.551 42.059 -0.146 0.000 0.914 211 L HN 0.355 nan 8.230 nan 0.000 0.439 212 W N -1.754 119.372 121.300 -0.290 0.000 2.737 212 W HA 0.146 4.806 4.660 -0.000 0.000 0.262 212 W C 0.547 176.702 176.519 -0.606 0.000 1.282 212 W CA -0.213 56.846 57.345 -0.477 0.000 1.386 212 W CB -0.184 28.880 29.460 -0.660 0.000 1.099 212 W HN -0.125 nan 8.180 nan 0.000 0.621 213 F N 0.665 120.580 119.950 -0.059 0.000 2.483 213 F HA 0.416 4.943 4.527 -0.001 0.000 0.329 213 F C 0.617 176.364 175.800 -0.087 0.000 1.064 213 F CA -1.247 56.701 58.000 -0.087 0.000 0.986 213 F CB 1.020 40.006 39.000 -0.023 0.000 1.218 213 F HN -0.529 nan 8.300 nan 0.000 0.484 214 K N 0.435 120.912 120.400 0.129 0.000 2.166 214 K HA 0.234 4.554 4.320 -0.000 0.000 0.245 214 K C 0.491 177.143 176.600 0.087 0.000 0.967 214 K CA -0.760 55.565 56.287 0.063 0.000 0.863 214 K CB 1.772 34.289 32.500 0.029 0.000 1.107 214 K HN 0.481 nan 8.250 nan 0.000 0.436 215 E N 1.512 121.741 120.200 0.047 0.000 2.012 215 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 215 E C 1.770 178.387 176.600 0.027 0.000 1.007 215 E CA 2.266 58.685 56.400 0.031 0.000 0.816 215 E CB -0.797 28.913 29.700 0.016 0.000 0.762 215 E HN 0.871 nan 8.360 nan 0.000 0.451 216 G N 0.346 109.162 108.800 0.027 0.000 2.549 216 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.222 216 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.222 216 G C 1.257 176.176 174.900 0.031 0.000 1.100 216 G CA 1.077 46.191 45.100 0.024 0.000 0.739 216 G HN 0.412 nan 8.290 nan 0.000 0.577 217 E N -0.616 119.619 120.200 0.059 0.000 2.077 217 E HA -0.035 4.314 4.350 -0.000 0.000 0.193 217 E C 0.394 177.014 176.600 0.033 0.000 0.989 217 E CA 0.054 56.513 56.400 0.098 0.000 0.800 217 E CB -0.066 29.776 29.700 0.237 0.000 0.746 217 E HN 0.261 nan 8.360 nan 0.000 0.452 218 L N 0.728 121.925 121.223 -0.043 0.000 2.461 218 L HA -0.002 4.338 4.340 -0.000 0.000 0.272 218 L C -0.188 176.652 176.870 -0.050 0.000 1.197 218 L CA 0.324 55.086 54.840 -0.129 0.000 0.836 218 L CB 0.774 42.729 42.059 -0.172 0.000 1.105 218 L HN 0.110 nan 8.230 nan 0.000 0.477 219 C N 2.808 122.089 119.300 -0.032 0.000 2.441 219 C HA 0.599 5.059 4.460 -0.000 0.000 0.318 219 C C -0.100 174.974 174.990 0.141 0.000 1.222 219 C CA -1.337 57.704 59.018 0.037 0.000 1.474 219 C CB 1.465 29.211 27.740 0.010 0.000 2.125 219 C HN 0.562 nan 8.230 nan 0.000 0.479 220 K N 2.948 123.434 120.400 0.144 0.000 2.164 220 K HA 0.664 4.983 4.320 -0.000 0.000 0.258 220 K C -0.507 176.272 176.600 0.298 0.000 0.951 220 K CA -0.094 56.287 56.287 0.156 0.000 0.844 220 K CB 1.851 34.379 32.500 0.048 0.000 1.099 220 K HN 0.967 nan 8.250 nan 0.000 0.435 221 W N 0.449 121.731 121.300 -0.029 0.000 2.989 221 W HA 0.368 5.027 4.660 -0.001 0.000 0.344 221 W C -1.572 174.943 176.519 -0.007 0.000 1.233 221 W CA -0.690 56.644 57.345 -0.017 0.000 1.187 221 W CB 0.344 29.792 29.460 -0.020 0.000 1.443 221 W HN 0.287 nan 8.180 nan 0.000 0.573 222 D N 2.096 122.543 120.400 0.078 0.000 2.329 222 D HA 0.196 4.835 4.640 -0.000 0.000 0.232 222 D C -0.297 175.956 176.300 -0.078 0.000 1.088 222 D CA -0.148 53.796 54.000 -0.094 0.000 0.835 222 D CB 2.078 42.881 40.800 0.004 0.000 1.078 222 D HN 0.278 nan 8.370 nan 0.000 0.495 223 S N 1.403 116.882 115.700 -0.368 0.000 2.455 223 S HA 0.268 4.737 4.470 -0.000 0.000 0.278 223 S C 1.425 176.033 174.600 0.013 0.000 1.216 223 S CA -0.514 57.562 58.200 -0.207 0.000 1.055 223 S CB 0.753 63.734 63.200 -0.365 0.000 0.939 223 S HN 0.482 nan 8.310 nan 0.000 0.494 224 A N 5.538 128.441 122.820 0.139 0.000 1.948 224 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 224 A C 1.675 179.342 177.584 0.137 0.000 1.177 224 A CA 1.451 53.566 52.037 0.130 0.000 0.636 224 A CB -0.571 18.521 19.000 0.153 0.000 0.815 224 A HN 0.854 nan 8.150 nan 0.000 0.449 225 L N -0.695 120.619 121.223 0.151 0.000 2.627 225 L HA 0.122 4.462 4.340 -0.000 0.000 0.232 225 L C 2.515 179.460 176.870 0.126 0.000 1.150 225 L CA 0.183 55.144 54.840 0.202 0.000 0.917 225 L CB -0.390 41.784 42.059 0.192 0.000 1.104 225 L HN 0.409 nan 8.230 nan 0.000 0.445 226 A N 0.355 123.191 122.820 0.026 0.000 1.883 226 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 226 A C 2.329 179.862 177.584 -0.085 0.000 1.186 226 A CA 2.454 54.468 52.037 -0.039 0.000 0.624 226 A CB -0.804 18.146 19.000 -0.082 0.000 0.822 226 A HN 0.388 nan 8.150 nan 0.000 0.444 227 T N -1.976 112.477 114.554 -0.168 0.000 2.946 227 T HA -0.183 4.167 4.350 -0.000 0.000 0.271 227 T C 1.091 175.457 174.700 -0.555 0.000 1.104 227 T CA 1.378 63.248 62.100 -0.384 0.000 1.114 227 T CB -0.375 68.172 68.868 -0.536 0.000 0.867 227 T HN 0.763 nan 8.240 nan 0.000 0.513 228 W N -0.238 121.052 121.300 -0.018 0.000 3.177 228 W HA 0.414 5.074 4.660 -0.000 0.000 0.309 228 W C 1.448 177.950 176.519 -0.028 0.000 1.224 228 W CA -0.573 56.761 57.345 -0.018 0.000 1.718 228 W CB 0.263 29.717 29.460 -0.011 0.000 1.078 228 W HN 0.083 nan 8.180 nan 0.000 0.618 229 L N -0.404 120.876 121.223 0.096 0.000 2.470 229 L HA 0.326 4.666 4.340 -0.000 0.000 0.219 229 L C 0.695 177.557 176.870 -0.014 0.000 1.071 229 L CA 1.153 56.013 54.840 0.034 0.000 0.850 229 L CB -0.389 41.673 42.059 0.005 0.000 1.040 229 L HN -0.147 nan 8.230 nan 0.000 0.475 230 R N -0.492 119.985 120.500 -0.039 0.000 2.817 230 R HA 0.353 4.693 4.340 -0.000 0.000 0.268 230 R C -0.560 175.690 176.300 -0.083 0.000 1.027 230 R CA -0.608 55.463 56.100 -0.049 0.000 0.928 230 R CB 2.352 32.628 30.300 -0.041 0.000 1.228 230 R HN 0.034 nan 8.270 nan 0.000 0.469 231 E N 0.000 120.158 120.200 -0.071 0.000 2.725 231 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 231 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 231 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440