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 3fv6_1_B DATA FIRST_RESID 64 DATA SEQUENCE GKTGTQLLAD KLKKLQVKDF QSIPVVIHEN VSVYDAICTM FLEDVGTLFV DATA SEQUENCE VDRDAVLVGV LSRKDLLRAS IGQQELTSVP VHIIMTRMPN ITVCRREDYV DATA SEQUENCE MDIAKHLIEK QIDALPVIKD TDKGFEVIGR VTKTNMTKIL VSLSEN 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 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 64 G C 0.000 174.893 174.900 -0.012 0.000 0.946 64 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 65 K N -0.935 119.457 120.400 -0.012 0.000 2.243 65 K HA 0.103 4.423 4.320 0.000 0.000 0.201 65 K C 1.424 178.018 176.600 -0.010 0.000 1.051 65 K CA 1.477 57.758 56.287 -0.010 0.000 0.970 65 K CB 0.152 32.646 32.500 -0.010 0.000 0.755 65 K HN 0.704 nan 8.250 nan 0.000 0.465 66 T N -4.643 109.905 114.554 -0.011 0.000 2.940 66 T HA 0.368 4.718 4.350 0.000 0.000 0.288 66 T C 1.252 175.946 174.700 -0.011 0.000 1.045 66 T CA -0.575 61.519 62.100 -0.010 0.000 1.018 66 T CB 1.768 70.629 68.868 -0.011 0.000 1.151 66 T HN 0.042 nan 8.240 nan 0.000 0.529 67 G N 0.378 109.172 108.800 -0.009 0.000 2.432 67 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 67 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 67 G C 1.517 176.410 174.900 -0.012 0.000 1.135 67 G CA 1.426 46.520 45.100 -0.009 0.000 0.767 67 G HN 1.023 nan 8.290 nan 0.000 0.550 68 T N -1.326 113.220 114.554 -0.013 0.000 2.904 68 T HA -0.055 4.295 4.350 0.000 0.000 0.267 68 T C 2.208 176.895 174.700 -0.021 0.000 1.059 68 T CA 1.360 63.450 62.100 -0.017 0.000 1.137 68 T CB -0.255 68.603 68.868 -0.016 0.000 0.879 68 T HN 0.402 nan 8.240 nan 0.000 0.467 69 Q N 0.738 120.526 119.800 -0.020 0.000 2.119 69 Q HA 0.118 4.458 4.340 0.000 0.000 0.201 69 Q C 2.426 178.411 176.000 -0.025 0.000 0.972 69 Q CA 1.068 56.856 55.803 -0.023 0.000 0.847 69 Q CB -0.441 28.284 28.738 -0.021 0.000 0.903 69 Q HN 0.509 nan 8.270 nan 0.000 0.433 70 L N 0.148 121.359 121.223 -0.020 0.000 2.056 70 L HA -0.195 4.145 4.340 0.000 0.000 0.207 70 L C 2.356 179.214 176.870 -0.021 0.000 1.078 70 L CA 0.476 55.305 54.840 -0.018 0.000 0.749 70 L CB -0.428 41.624 42.059 -0.012 0.000 0.901 70 L HN 0.242 nan 8.230 nan 0.000 0.433 71 L N 0.365 121.576 121.223 -0.020 0.000 1.989 71 L HA -0.209 4.132 4.340 0.000 0.000 0.211 71 L C 2.705 179.553 176.870 -0.036 0.000 1.071 71 L CA 2.144 56.970 54.840 -0.024 0.000 0.749 71 L CB -0.745 41.301 42.059 -0.022 0.000 0.890 71 L HN 0.171 nan 8.230 nan 0.000 0.431 72 A N -0.759 122.038 122.820 -0.039 0.000 1.883 72 A HA -0.270 4.050 4.320 0.000 0.000 0.217 72 A C 2.021 179.568 177.584 -0.063 0.000 1.186 72 A CA 2.083 54.089 52.037 -0.051 0.000 0.624 72 A CB -1.028 17.943 19.000 -0.047 0.000 0.822 72 A HN 0.579 nan 8.150 nan 0.000 0.444 73 D N -0.245 120.122 120.400 -0.055 0.000 2.104 73 D HA -0.153 4.487 4.640 0.000 0.000 0.194 73 D C 1.936 178.197 176.300 -0.065 0.000 0.994 73 D CA 1.643 55.605 54.000 -0.063 0.000 0.830 73 D CB -0.319 40.454 40.800 -0.046 0.000 0.959 73 D HN 0.539 nan 8.370 nan 0.000 0.452 74 K N 0.200 120.574 120.400 -0.043 0.000 2.057 74 K HA -0.040 4.280 4.320 0.000 0.000 0.207 74 K C 2.358 178.929 176.600 -0.048 0.000 1.049 74 K CA 0.511 56.781 56.287 -0.029 0.000 0.931 74 K CB -0.128 32.367 32.500 -0.008 0.000 0.714 74 K HN 0.124 nan 8.250 nan 0.000 0.440 75 L N 1.115 122.297 121.223 -0.067 0.000 2.083 75 L HA -0.190 4.150 4.340 0.000 0.000 0.209 75 L C 2.117 178.917 176.870 -0.117 0.000 1.083 75 L CA 1.317 56.101 54.840 -0.094 0.000 0.752 75 L CB -0.262 41.743 42.059 -0.090 0.000 0.899 75 L HN 0.143 nan 8.230 nan 0.000 0.433 76 K N -0.342 119.973 120.400 -0.141 0.000 2.360 76 K HA -0.135 4.185 4.320 0.000 0.000 0.201 76 K C 1.671 178.035 176.600 -0.393 0.000 1.046 76 K CA 0.710 56.852 56.287 -0.241 0.000 0.945 76 K CB 0.126 32.487 32.500 -0.233 0.000 0.750 76 K HN 0.120 nan 8.250 nan 0.000 0.464 77 K N 0.424 120.706 120.400 -0.196 0.000 2.361 77 K HA 0.152 4.473 4.320 0.000 0.000 0.194 77 K C 0.494 177.201 176.600 0.178 0.000 1.032 77 K CA 0.116 56.365 56.287 -0.063 0.000 1.048 77 K CB 0.252 32.755 32.500 0.005 0.000 0.842 77 K HN 0.116 nan 8.250 nan 0.000 0.526 78 L N 2.422 123.712 121.223 0.112 0.000 2.499 78 L HA -0.001 4.339 4.340 0.000 0.000 0.273 78 L C 0.403 177.436 176.870 0.273 0.000 1.195 78 L CA 0.468 55.406 54.840 0.163 0.000 0.882 78 L CB 0.097 42.086 42.059 -0.117 0.000 1.133 78 L HN 0.005 nan 8.230 nan 0.000 0.483 79 Q N 1.565 121.554 119.800 0.314 0.000 2.309 79 Q HA 0.228 4.568 4.340 0.000 0.000 0.264 79 Q C 0.933 177.090 176.000 0.262 0.000 1.008 79 Q CA -0.764 55.167 55.803 0.214 0.000 0.853 79 Q CB 2.583 31.382 28.738 0.102 0.000 1.314 79 Q HN 0.452 nan 8.270 nan 0.000 0.448 80 V N 2.729 122.732 119.914 0.149 0.000 2.277 80 V HA -0.412 3.709 4.120 0.000 0.000 0.253 80 V C 2.142 178.311 176.094 0.126 0.000 1.067 80 V CA 2.642 65.026 62.300 0.140 0.000 1.047 80 V CB -0.834 31.016 31.823 0.043 0.000 0.649 80 V HN 0.865 nan 8.190 nan 0.000 0.447 81 K N 0.056 120.490 120.400 0.057 0.000 2.293 81 K HA -0.259 4.061 4.320 0.000 0.000 0.204 81 K C 1.245 177.830 176.600 -0.026 0.000 1.045 81 K CA 2.214 58.507 56.287 0.010 0.000 0.933 81 K CB -0.417 32.078 32.500 -0.010 0.000 0.736 81 K HN 0.454 nan 8.250 nan 0.000 0.463 82 D N -0.603 119.784 120.400 -0.020 0.000 2.339 82 D HA 0.067 4.707 4.640 0.000 0.000 0.217 82 D C -0.174 175.707 176.300 -0.697 0.000 1.050 82 D CA 0.485 54.287 54.000 -0.331 0.000 0.856 82 D CB 0.284 40.847 40.800 -0.395 0.000 0.922 82 D HN 0.264 nan 8.370 nan 0.000 0.518 83 F N 0.741 120.699 119.950 0.013 0.000 2.671 83 F HA 0.152 4.679 4.527 0.000 0.000 0.384 83 F C 0.260 176.070 175.800 0.016 0.000 1.351 83 F CA -0.708 57.301 58.000 0.016 0.000 1.151 83 F CB 0.496 39.508 39.000 0.021 0.000 1.147 83 F HN -0.257 nan 8.300 nan 0.000 0.513 84 Q N -0.717 119.144 119.800 0.101 0.000 2.248 84 Q HA 0.809 5.150 4.340 0.000 0.000 0.263 84 Q C -0.520 175.513 176.000 0.056 0.000 1.007 84 Q CA -0.921 54.932 55.803 0.084 0.000 0.877 84 Q CB 2.206 30.978 28.738 0.057 0.000 1.315 84 Q HN 0.009 nan 8.270 nan 0.000 0.454 85 S N 0.538 116.277 115.700 0.064 0.000 2.704 85 S HA 0.566 5.036 4.470 0.000 0.000 0.305 85 S C 0.080 174.711 174.600 0.052 0.000 1.107 85 S CA -1.011 57.218 58.200 0.048 0.000 0.993 85 S CB 0.668 63.896 63.200 0.047 0.000 1.110 85 S HN 0.635 nan 8.310 nan 0.000 0.534 86 I N 0.990 121.582 120.570 0.036 0.000 2.696 86 I HA 0.425 4.595 4.170 0.000 0.000 0.284 86 I C -2.419 173.734 176.117 0.060 0.000 1.129 86 I CA -1.743 59.581 61.300 0.041 0.000 1.410 86 I CB 0.115 38.129 38.000 0.022 0.000 1.399 86 I HN 0.291 nan 8.210 nan 0.000 0.579 87 P HA 0.285 nan 4.420 nan 0.000 0.284 87 P C -0.890 176.441 177.300 0.050 0.000 1.258 87 P CA -0.444 62.746 63.100 0.149 0.000 0.824 87 P CB 1.931 33.789 31.700 0.264 0.000 1.038 88 V N 2.654 122.532 119.914 -0.060 0.000 2.378 88 V HA 0.292 4.412 4.120 0.000 0.000 0.288 88 V C 0.125 176.174 176.094 -0.074 0.000 1.016 88 V CA -0.568 61.682 62.300 -0.084 0.000 0.840 88 V CB 1.717 33.454 31.823 -0.144 0.000 0.994 88 V HN 0.274 nan 8.190 nan 0.000 0.431 89 V N 6.670 126.598 119.914 0.024 0.000 2.604 89 V HA 0.631 4.751 4.120 0.000 0.000 0.305 89 V C -0.248 175.884 176.094 0.063 0.000 1.043 89 V CA -0.572 61.779 62.300 0.085 0.000 0.888 89 V CB 1.962 33.865 31.823 0.133 0.000 0.995 89 V HN 0.824 nan 8.190 nan 0.000 0.429 90 I N -0.019 120.594 120.570 0.072 0.000 2.785 90 I HA 0.604 4.774 4.170 0.000 0.000 0.302 90 I C -0.106 176.081 176.117 0.117 0.000 1.069 90 I CA -0.780 60.570 61.300 0.084 0.000 1.045 90 I CB 1.982 40.014 38.000 0.053 0.000 1.236 90 I HN 0.672 nan 8.210 nan 0.000 0.429 91 H N 3.771 122.871 119.070 0.050 0.000 2.707 91 H HA 0.088 4.644 4.556 0.000 0.000 0.359 91 H C 0.615 175.988 175.328 0.074 0.000 1.113 91 H CA 0.574 56.658 56.048 0.059 0.000 1.422 91 H CB 1.599 31.392 29.762 0.052 0.000 1.443 91 H HN 0.935 nan 8.280 nan 0.000 0.591 92 E N 2.641 122.493 120.200 -0.581 0.000 2.333 92 E HA -0.172 4.178 4.350 0.000 0.000 0.198 92 E C 0.248 176.849 176.600 0.001 0.000 1.007 92 E CA 0.982 57.250 56.400 -0.221 0.000 0.845 92 E CB 0.153 29.758 29.700 -0.158 0.000 0.766 92 E HN 0.474 nan 8.360 nan 0.000 0.507 93 N N 0.640 119.363 118.700 0.038 0.000 2.236 93 N HA 0.084 4.824 4.740 0.000 0.000 0.196 93 N C -0.200 175.398 175.510 0.146 0.000 1.114 93 N CA -0.025 53.144 53.050 0.199 0.000 0.859 93 N CB 0.746 39.435 38.487 0.336 0.000 0.982 93 N HN -0.021 nan 8.380 nan 0.000 0.493 94 V N 2.095 122.101 119.914 0.153 0.000 2.901 94 V HA -0.048 4.072 4.120 0.000 0.000 0.307 94 V C 1.018 177.139 176.094 0.044 0.000 1.084 94 V CA -0.158 62.201 62.300 0.098 0.000 1.184 94 V CB 0.678 32.560 31.823 0.099 0.000 0.941 94 V HN 0.347 nan 8.190 nan 0.000 0.493 95 S N 4.066 119.799 115.700 0.055 0.000 2.603 95 S HA 0.192 4.663 4.470 0.000 0.000 0.268 95 S C 1.029 175.662 174.600 0.055 0.000 1.317 95 S CA -0.424 57.805 58.200 0.048 0.000 1.012 95 S CB 1.434 64.685 63.200 0.085 0.000 0.926 95 S HN 0.402 nan 8.310 nan 0.000 0.539 96 V N 1.746 121.688 119.914 0.047 0.000 2.332 96 V HA -0.182 3.938 4.120 0.000 0.000 0.248 96 V C 1.991 178.135 176.094 0.083 0.000 1.055 96 V CA 2.408 64.737 62.300 0.049 0.000 1.038 96 V CB -1.438 30.410 31.823 0.041 0.000 0.651 96 V HN 0.955 nan 8.190 nan 0.000 0.450 97 Y N 1.230 121.535 120.300 0.008 0.000 2.145 97 Y HA -0.231 4.319 4.550 0.001 0.000 0.286 97 Y C 2.436 178.351 175.900 0.025 0.000 1.145 97 Y CA 2.027 60.136 58.100 0.015 0.000 1.148 97 Y CB -0.319 38.143 38.460 0.004 0.000 0.981 97 Y HN 0.323 nan 8.280 nan 0.000 0.507 98 D N 0.201 120.651 120.400 0.083 0.000 2.144 98 D HA -0.194 4.446 4.640 0.000 0.000 0.199 98 D C 2.273 178.546 176.300 -0.044 0.000 0.984 98 D CA 1.384 55.386 54.000 0.003 0.000 0.834 98 D CB -0.469 40.379 40.800 0.080 0.000 0.955 98 D HN 0.511 nan 8.370 nan 0.000 0.465 99 A N 1.053 123.862 122.820 -0.018 0.000 1.883 99 A HA -0.169 4.151 4.320 0.000 0.000 0.217 99 A C 2.387 179.948 177.584 -0.037 0.000 1.186 99 A CA 0.997 53.021 52.037 -0.021 0.000 0.624 99 A CB -0.765 18.229 19.000 -0.009 0.000 0.822 99 A HN 0.183 nan 8.150 nan 0.000 0.444 100 I N -0.627 119.910 120.570 -0.055 0.000 2.226 100 I HA -0.337 3.833 4.170 0.000 0.000 0.245 100 I C 2.502 178.656 176.117 0.063 0.000 1.100 100 I CA 1.219 62.522 61.300 0.005 0.000 1.374 100 I CB -0.458 37.524 38.000 -0.029 0.000 1.057 100 I HN 0.388 nan 8.210 nan 0.000 0.413 101 C N 0.141 119.359 119.300 -0.136 0.000 2.425 101 C HA -0.153 4.308 4.460 0.000 0.000 0.277 101 C C 3.002 178.004 174.990 0.020 0.000 1.280 101 C CA 1.470 60.425 59.018 -0.106 0.000 1.744 101 C CB -1.143 26.459 27.740 -0.230 0.000 1.989 101 C HN 0.511 nan 8.230 nan 0.000 0.491 102 T N 0.609 115.158 114.554 -0.009 0.000 2.821 102 T HA -0.193 4.157 4.350 0.000 0.000 0.267 102 T C 1.792 176.482 174.700 -0.017 0.000 1.046 102 T CA 1.549 63.645 62.100 -0.007 0.000 1.139 102 T CB -0.309 68.547 68.868 -0.020 0.000 0.871 102 T HN 0.585 nan 8.240 nan 0.000 0.454 103 M N 0.050 119.630 119.600 -0.032 0.000 2.080 103 M HA -0.089 4.391 4.480 0.000 0.000 0.260 103 M C 1.560 177.762 176.300 -0.163 0.000 1.068 103 M CA 1.890 57.112 55.300 -0.130 0.000 1.109 103 M CB -0.234 32.248 32.600 -0.197 0.000 1.342 103 M HN 0.226 nan 8.290 nan 0.000 0.405 104 F N -0.368 119.535 119.950 -0.077 0.000 2.259 104 F HA -0.121 4.406 4.527 0.000 0.000 0.298 104 F C 2.001 177.769 175.800 -0.053 0.000 1.088 104 F CA 0.964 58.927 58.000 -0.063 0.000 1.358 104 F CB -0.555 38.404 39.000 -0.068 0.000 1.040 104 F HN 0.179 nan 8.300 nan 0.000 0.505 105 L N 0.244 121.547 121.223 0.133 0.000 2.017 105 L HA -0.160 4.180 4.340 0.000 0.000 0.208 105 L C 2.092 178.975 176.870 0.021 0.000 1.073 105 L CA 1.948 56.824 54.840 0.060 0.000 0.745 105 L CB -0.549 41.531 42.059 0.034 0.000 0.894 105 L HN -0.021 nan 8.230 nan 0.000 0.432 106 E N -0.553 119.642 120.200 -0.008 0.000 2.481 106 E HA -0.100 4.250 4.350 0.000 0.000 0.195 106 E C 0.177 176.746 176.600 -0.051 0.000 1.047 106 E CA 0.705 57.086 56.400 -0.032 0.000 0.867 106 E CB -0.272 29.399 29.700 -0.047 0.000 0.858 106 E HN 0.551 nan 8.360 nan 0.000 0.513 107 D N 0.172 120.532 120.400 -0.066 0.000 2.699 107 D HA -0.149 4.491 4.640 0.000 0.000 0.239 107 D C -0.704 175.526 176.300 -0.116 0.000 1.136 107 D CA 0.714 54.660 54.000 -0.090 0.000 0.668 107 D CB -1.141 39.632 40.800 -0.046 0.000 1.060 107 D HN 0.107 nan 8.370 nan 0.000 0.429 108 V N -3.512 116.308 119.914 -0.155 0.000 3.074 108 V HA 0.983 5.103 4.120 0.000 0.000 0.314 108 V C 1.229 177.205 176.094 -0.197 0.000 1.117 108 V CA -0.053 62.151 62.300 -0.159 0.000 1.014 108 V CB 2.094 33.816 31.823 -0.167 0.000 1.057 108 V HN 0.107 nan 8.190 nan 0.000 0.438 109 G N 0.041 108.738 108.800 -0.171 0.000 3.324 109 G HA2 0.504 4.464 3.960 0.000 0.000 0.251 109 G HA3 0.504 4.464 3.960 0.000 0.000 0.251 109 G C 0.236 175.046 174.900 -0.150 0.000 1.072 109 G CA 0.392 45.392 45.100 -0.166 0.000 0.787 109 G HN 0.828 nan 8.290 nan 0.000 0.537 110 T N 0.605 115.043 114.554 -0.194 0.000 2.933 110 T HA 0.609 4.959 4.350 0.000 0.000 0.305 110 T C -0.968 173.503 174.700 -0.382 0.000 1.092 110 T CA -0.347 61.614 62.100 -0.231 0.000 1.008 110 T CB 2.254 70.995 68.868 -0.212 0.000 1.102 110 T HN -0.011 nan 8.240 nan 0.000 0.469 111 L N 2.448 123.476 121.223 -0.325 0.000 2.381 111 L HA 0.705 5.045 4.340 0.000 0.000 0.268 111 L C -1.134 175.581 176.870 -0.258 0.000 0.997 111 L CA -1.065 53.558 54.840 -0.360 0.000 0.818 111 L CB 1.473 43.439 42.059 -0.155 0.000 1.310 111 L HN 0.495 nan 8.230 nan 0.000 0.416 112 F N 1.237 121.190 119.950 0.006 0.000 2.422 112 F HA 0.580 5.107 4.527 0.000 0.000 0.333 112 F C 0.212 176.021 175.800 0.015 0.000 1.095 112 F CA -1.123 56.885 58.000 0.013 0.000 1.038 112 F CB 1.612 40.622 39.000 0.018 0.000 1.156 112 F HN -0.059 nan 8.300 nan 0.000 0.483 113 V N 3.681 123.722 119.914 0.212 0.000 2.459 113 V HA 0.701 4.821 4.120 0.000 0.000 0.295 113 V C -0.348 175.797 176.094 0.084 0.000 1.029 113 V CA -0.813 61.551 62.300 0.107 0.000 0.874 113 V CB 1.685 33.547 31.823 0.065 0.000 0.985 113 V HN 0.682 nan 8.190 nan 0.000 0.438 114 V N 1.162 121.111 119.914 0.058 0.000 3.113 114 V HA 0.854 4.974 4.120 0.000 0.000 0.316 114 V C -0.498 175.590 176.094 -0.009 0.000 1.125 114 V CA -0.768 61.560 62.300 0.048 0.000 1.026 114 V CB 2.122 34.001 31.823 0.094 0.000 1.080 114 V HN 0.824 nan 8.190 nan 0.000 0.444 115 D N 0.983 121.394 120.400 0.019 0.000 2.539 115 D HA 0.267 4.907 4.640 0.000 0.000 0.280 115 D C 1.004 177.425 176.300 0.201 0.000 1.208 115 D CA -0.722 53.292 54.000 0.022 0.000 1.088 115 D CB 0.728 41.525 40.800 -0.004 0.000 1.149 115 D HN 0.610 nan 8.370 nan 0.000 0.596 116 R N -1.002 119.636 120.500 0.231 0.000 2.328 116 R HA -0.052 4.288 4.340 0.000 0.000 0.207 116 R C 0.002 176.355 176.300 0.088 0.000 1.056 116 R CA 0.841 57.048 56.100 0.178 0.000 1.016 116 R CB -0.009 30.369 30.300 0.130 0.000 0.872 116 R HN 0.370 nan 8.270 nan 0.000 0.471 117 D N -0.453 119.990 120.400 0.073 0.000 2.363 117 D HA 0.132 4.772 4.640 0.000 0.000 0.214 117 D C 0.192 176.523 176.300 0.051 0.000 1.093 117 D CA 0.676 54.704 54.000 0.046 0.000 0.837 117 D CB 1.067 41.883 40.800 0.027 0.000 0.948 117 D HN 0.215 nan 8.370 nan 0.000 0.507 118 A N 0.106 122.971 122.820 0.075 0.000 2.869 118 A HA -0.188 4.133 4.320 0.000 0.000 0.280 118 A C 0.211 177.832 177.584 0.061 0.000 1.458 118 A CA 0.327 52.409 52.037 0.075 0.000 0.776 118 A CB -2.140 16.898 19.000 0.063 0.000 1.028 118 A HN 0.157 nan 8.150 nan 0.000 0.547 119 V N 0.348 120.290 119.914 0.046 0.000 2.472 119 V HA 0.522 4.642 4.120 0.000 0.000 0.290 119 V C 0.770 176.883 176.094 0.031 0.000 1.037 119 V CA -0.329 61.990 62.300 0.032 0.000 0.908 119 V CB 1.591 33.410 31.823 -0.008 0.000 0.985 119 V HN 0.796 nan 8.190 nan 0.000 0.454 120 L N 6.113 127.367 121.223 0.052 0.000 2.628 120 L HA 0.049 4.390 4.340 0.000 0.000 0.274 120 L C 0.931 177.807 176.870 0.009 0.000 1.209 120 L CA 1.029 55.901 54.840 0.053 0.000 0.930 120 L CB 0.937 43.053 42.059 0.096 0.000 1.183 120 L HN 0.645 nan 8.230 nan 0.000 0.492 121 V N 2.138 122.061 119.914 0.014 0.000 3.612 121 V HA 0.749 4.869 4.120 0.000 0.000 0.268 121 V C 0.655 176.760 176.094 0.018 0.000 1.365 121 V CA 0.614 62.909 62.300 -0.007 0.000 1.044 121 V CB -0.077 31.728 31.823 -0.029 0.000 0.820 121 V HN 0.911 nan 8.190 nan 0.000 0.444 122 G N -0.065 108.765 108.800 0.050 0.000 2.576 122 G HA2 0.610 4.570 3.960 0.000 0.000 0.290 122 G HA3 0.610 4.570 3.960 0.000 0.000 0.290 122 G C -1.542 173.431 174.900 0.121 0.000 1.442 122 G CA 0.056 45.197 45.100 0.068 0.000 0.792 122 G HN 1.162 nan 8.290 nan 0.000 0.491 123 V N -2.071 117.915 119.914 0.121 0.000 2.876 123 V HA 0.909 5.029 4.120 0.000 0.000 0.312 123 V C -0.837 175.316 176.094 0.098 0.000 1.085 123 V CA -1.118 61.288 62.300 0.177 0.000 0.945 123 V CB 1.724 33.685 31.823 0.230 0.000 1.017 123 V HN 0.771 nan 8.190 nan 0.000 0.428 124 L N 3.597 124.860 121.223 0.067 0.000 2.409 124 L HA 0.736 5.076 4.340 0.000 0.000 0.272 124 L C 0.223 177.086 176.870 -0.012 0.000 0.980 124 L CA -0.373 54.478 54.840 0.019 0.000 0.826 124 L CB 2.341 44.399 42.059 -0.001 0.000 1.268 124 L HN 1.046 nan 8.230 nan 0.000 0.407 125 S N 2.101 117.796 115.700 -0.007 0.000 2.651 125 S HA 0.417 4.887 4.470 0.000 0.000 0.291 125 S C 0.914 175.489 174.600 -0.042 0.000 1.141 125 S CA -0.748 57.435 58.200 -0.027 0.000 1.027 125 S CB 2.045 65.241 63.200 -0.007 0.000 1.043 125 S HN 0.745 nan 8.310 nan 0.000 0.530 126 R N 1.126 121.586 120.500 -0.066 0.000 2.133 126 R HA -0.187 4.154 4.340 0.000 0.000 0.247 126 R C 2.211 178.492 176.300 -0.032 0.000 1.151 126 R CA 1.989 58.047 56.100 -0.070 0.000 0.971 126 R CB -0.410 29.825 30.300 -0.107 0.000 0.866 126 R HN 0.856 nan 8.270 nan 0.000 0.447 127 K N 0.160 120.548 120.400 -0.021 0.000 2.063 127 K HA -0.181 4.139 4.320 0.000 0.000 0.208 127 K C 1.263 177.864 176.600 0.003 0.000 1.048 127 K CA 2.061 58.345 56.287 -0.005 0.000 0.928 127 K CB -0.089 32.410 32.500 -0.001 0.000 0.713 127 K HN 0.182 nan 8.250 nan 0.000 0.442 128 D N 1.047 121.449 120.400 0.002 0.000 2.123 128 D HA -0.172 4.468 4.640 0.000 0.000 0.196 128 D C 2.047 178.353 176.300 0.010 0.000 0.992 128 D CA 1.144 55.148 54.000 0.008 0.000 0.833 128 D CB -0.150 40.655 40.800 0.009 0.000 0.954 128 D HN 0.283 nan 8.370 nan 0.000 0.455 129 L N 0.055 121.282 121.223 0.006 0.000 2.072 129 L HA -0.118 4.223 4.340 0.000 0.000 0.205 129 L C 2.420 179.308 176.870 0.030 0.000 1.079 129 L CA 0.302 55.152 54.840 0.016 0.000 0.752 129 L CB -0.335 41.730 42.059 0.009 0.000 0.906 129 L HN 0.067 nan 8.230 nan 0.000 0.436 130 L N 0.421 121.661 121.223 0.027 0.000 2.012 130 L HA -0.229 4.111 4.340 0.000 0.000 0.210 130 L C 2.760 179.648 176.870 0.030 0.000 1.073 130 L CA 1.758 56.619 54.840 0.035 0.000 0.748 130 L CB -0.681 41.396 42.059 0.029 0.000 0.891 130 L HN 0.141 nan 8.230 nan 0.000 0.431 131 R N -0.602 119.911 120.500 0.022 0.000 2.083 131 R HA -0.204 4.136 4.340 0.000 0.000 0.237 131 R C 2.144 178.457 176.300 0.022 0.000 1.137 131 R CA 1.660 57.772 56.100 0.020 0.000 0.951 131 R CB -0.470 29.840 30.300 0.016 0.000 0.851 131 R HN 0.519 nan 8.270 nan 0.000 0.434 132 A N -0.219 122.615 122.820 0.023 0.000 1.902 132 A HA -0.173 4.147 4.320 0.000 0.000 0.217 132 A C 2.194 179.797 177.584 0.032 0.000 1.181 132 A CA 1.964 54.016 52.037 0.025 0.000 0.623 132 A CB -0.775 18.240 19.000 0.024 0.000 0.818 132 A HN 0.481 nan 8.150 nan 0.000 0.443 133 S N -1.374 114.350 115.700 0.041 0.000 2.406 133 S HA -0.054 4.416 4.470 0.000 0.000 0.228 133 S C 1.612 176.236 174.600 0.040 0.000 1.020 133 S CA 1.313 59.543 58.200 0.050 0.000 0.965 133 S CB -0.278 62.960 63.200 0.064 0.000 0.798 133 S HN 0.433 nan 8.310 nan 0.000 0.488 134 I N 0.937 121.527 120.570 0.033 0.000 3.783 134 I HA 0.348 4.518 4.170 0.000 0.000 0.310 134 I C 1.141 177.270 176.117 0.020 0.000 1.274 134 I CA -0.009 61.307 61.300 0.027 0.000 1.294 134 I CB -0.207 37.808 38.000 0.025 0.000 1.051 134 I HN 0.241 nan 8.210 nan 0.000 0.435 135 G N -0.614 108.198 108.800 0.020 0.000 2.588 135 G HA2 0.064 4.024 3.960 0.000 0.000 0.278 135 G HA3 0.064 4.024 3.960 0.000 0.000 0.278 135 G C 0.461 175.369 174.900 0.013 0.000 1.307 135 G CA -0.213 44.897 45.100 0.016 0.000 1.016 135 G HN 0.292 nan 8.290 nan 0.000 0.503 136 Q N -1.276 118.530 119.800 0.011 0.000 2.137 136 Q HA -0.015 4.325 4.340 0.000 0.000 0.198 136 Q C 0.780 176.785 176.000 0.008 0.000 0.960 136 Q CA 0.613 56.422 55.803 0.009 0.000 0.847 136 Q CB 0.065 28.807 28.738 0.008 0.000 0.915 136 Q HN 0.387 nan 8.270 nan 0.000 0.448 137 Q N 1.063 120.868 119.800 0.008 0.000 2.340 137 Q HA 0.040 4.380 4.340 0.000 0.000 0.249 137 Q C -0.452 175.553 176.000 0.008 0.000 0.957 137 Q CA 0.137 55.944 55.803 0.007 0.000 0.882 137 Q CB 0.803 29.545 28.738 0.008 0.000 1.235 137 Q HN 0.114 nan 8.270 nan 0.000 0.439 138 E N 2.845 123.048 120.200 0.005 0.000 2.081 138 E HA 0.015 4.365 4.350 0.000 0.000 0.270 138 E C -0.169 176.435 176.600 0.006 0.000 1.180 138 E CA 0.163 56.566 56.400 0.005 0.000 0.926 138 E CB -0.011 29.688 29.700 -0.002 0.000 1.035 138 E HN 0.505 nan 8.360 nan 0.000 0.418 139 L N 3.153 124.384 121.223 0.013 0.000 2.858 139 L HA 0.028 4.369 4.340 0.000 0.000 0.251 139 L C 2.096 178.981 176.870 0.024 0.000 1.149 139 L CA 0.432 55.280 54.840 0.013 0.000 0.955 139 L CB 0.328 42.395 42.059 0.012 0.000 1.289 139 L HN 0.428 nan 8.230 nan 0.000 0.542 140 T N -3.456 111.120 114.554 0.038 0.000 2.995 140 T HA -0.111 4.239 4.350 0.000 0.000 0.269 140 T C 1.862 176.602 174.700 0.067 0.000 1.091 140 T CA 1.237 63.383 62.100 0.077 0.000 1.128 140 T CB -0.156 68.785 68.868 0.122 0.000 0.891 140 T HN 0.328 nan 8.240 nan 0.000 0.492 141 S N 1.129 116.842 115.700 0.022 0.000 2.528 141 S HA 0.220 4.691 4.470 0.000 0.000 0.219 141 S C 0.862 175.462 174.600 0.001 0.000 0.985 141 S CA -0.077 58.127 58.200 0.007 0.000 0.914 141 S CB -0.827 62.365 63.200 -0.014 0.000 0.776 141 S HN 0.701 nan 8.310 nan 0.000 0.526 142 V N -0.995 118.913 119.914 -0.010 0.000 2.834 142 V HA 0.570 4.690 4.120 0.000 0.000 0.301 142 V C -2.951 173.091 176.094 -0.086 0.000 1.066 142 V CA -2.754 59.518 62.300 -0.046 0.000 1.052 142 V CB 0.154 31.946 31.823 -0.052 0.000 1.021 142 V HN -0.046 nan 8.190 nan 0.000 0.480 143 P HA 0.119 nan 4.420 nan 0.000 0.268 143 P C 1.138 178.241 177.300 -0.327 0.000 1.205 143 P CA 0.264 63.190 63.100 -0.291 0.000 0.771 143 P CB 0.852 32.205 31.700 -0.579 0.000 0.858 144 V N 1.592 121.399 119.914 -0.178 0.000 2.660 144 V HA -0.297 3.824 4.120 0.000 0.000 0.257 144 V C 1.827 177.870 176.094 -0.086 0.000 1.088 144 V CA 2.268 64.507 62.300 -0.100 0.000 1.106 144 V CB -2.199 29.607 31.823 -0.027 0.000 0.686 144 V HN 0.650 nan 8.190 nan 0.000 0.481 145 H N -0.251 118.811 119.070 -0.013 0.000 2.521 145 H HA 0.050 4.606 4.556 0.000 0.000 0.286 145 H C 1.917 177.242 175.328 -0.006 0.000 1.034 145 H CA 1.515 57.551 56.048 -0.019 0.000 1.278 145 H CB -0.711 29.028 29.762 -0.037 0.000 1.386 145 H HN 0.371 nan 8.280 nan 0.000 0.567 146 I N 1.341 121.869 120.570 -0.070 0.000 2.208 146 I HA -0.204 3.967 4.170 0.000 0.000 0.245 146 I C 2.302 178.432 176.117 0.022 0.000 1.097 146 I CA 1.531 62.838 61.300 0.011 0.000 1.363 146 I CB -0.747 37.217 38.000 -0.061 0.000 1.051 146 I HN 0.600 nan 8.210 nan 0.000 0.413 147 I N -1.933 118.638 120.570 0.002 0.000 4.035 147 I HA 0.140 4.310 4.170 0.000 0.000 0.321 147 I C 1.346 177.477 176.117 0.023 0.000 1.289 147 I CA -0.159 61.148 61.300 0.012 0.000 1.236 147 I CB -0.062 37.940 38.000 0.004 0.000 1.076 147 I HN -0.043 nan 8.210 nan 0.000 0.418 148 M N 1.734 121.352 119.600 0.031 0.000 2.250 148 M HA 0.282 4.763 4.480 0.000 0.000 0.325 148 M C -0.084 176.240 176.300 0.041 0.000 1.084 148 M CA 0.405 55.728 55.300 0.039 0.000 1.161 148 M CB -0.135 32.495 32.600 0.050 0.000 1.481 148 M HN -0.050 nan 8.290 nan 0.000 0.449 149 T N 3.605 118.185 114.554 0.043 0.000 2.888 149 T HA 0.244 4.595 4.350 0.000 0.000 0.301 149 T C 0.315 175.040 174.700 0.041 0.000 1.001 149 T CA -0.190 61.935 62.100 0.041 0.000 1.147 149 T CB 0.112 69.007 68.868 0.044 0.000 0.931 149 T HN 0.595 nan 8.240 nan 0.000 0.541 150 R N 2.379 122.897 120.500 0.031 0.000 2.553 150 R HA 0.375 4.715 4.340 0.000 0.000 0.263 150 R C 1.458 177.768 176.300 0.017 0.000 1.066 150 R CA -1.049 55.064 56.100 0.021 0.000 1.135 150 R CB 0.310 30.618 30.300 0.013 0.000 1.148 150 R HN 0.461 nan 8.270 nan 0.000 0.558 151 M N 1.700 121.302 119.600 0.003 0.000 2.149 151 M HA -0.058 4.422 4.480 0.000 0.000 0.261 151 M C -1.111 175.195 176.300 0.010 0.000 1.064 151 M CA 1.664 56.965 55.300 0.002 0.000 1.102 151 M CB -0.998 31.578 32.600 -0.040 0.000 1.369 151 M HN 0.377 nan 8.290 nan 0.000 0.408 152 P HA -0.110 nan 4.420 nan 0.000 0.218 152 P C 0.238 177.549 177.300 0.018 0.000 1.146 152 P CA 1.221 64.326 63.100 0.009 0.000 0.813 152 P CB -0.114 31.589 31.700 0.004 0.000 0.778 153 N N -1.185 117.527 118.700 0.021 0.000 2.234 153 N HA 0.176 4.917 4.740 0.000 0.000 0.227 153 N C 0.096 175.623 175.510 0.027 0.000 1.151 153 N CA 0.087 53.152 53.050 0.025 0.000 0.865 153 N CB 0.860 39.362 38.487 0.025 0.000 1.066 153 N HN 0.237 nan 8.380 nan 0.000 0.515 154 I N 0.723 121.310 120.570 0.029 0.000 2.441 154 I HA 0.208 4.378 4.170 0.000 0.000 0.295 154 I C -0.096 176.025 176.117 0.006 0.000 0.994 154 I CA -0.324 60.990 61.300 0.024 0.000 1.144 154 I CB 1.981 40.002 38.000 0.034 0.000 1.314 154 I HN -0.241 nan 8.210 nan 0.000 0.445 155 T N 5.765 120.295 114.554 -0.039 0.000 2.771 155 T HA 0.483 4.833 4.350 0.000 0.000 0.281 155 T C -0.134 174.466 174.700 -0.167 0.000 0.982 155 T CA -0.498 61.533 62.100 -0.115 0.000 0.978 155 T CB 1.454 70.213 68.868 -0.182 0.000 0.930 155 T HN 0.426 nan 8.240 nan 0.000 0.447 156 V N 0.681 120.470 119.914 -0.208 0.000 3.177 156 V HA 0.962 5.082 4.120 0.000 0.000 0.319 156 V C 0.107 176.024 176.094 -0.295 0.000 1.125 156 V CA -1.021 61.108 62.300 -0.285 0.000 1.029 156 V CB 1.146 32.724 31.823 -0.408 0.000 1.119 156 V HN 1.151 nan 8.190 nan 0.000 0.452 157 C N 0.928 120.062 119.300 -0.277 0.000 3.285 157 C HA 0.903 5.363 4.460 0.000 0.000 0.320 157 C C -0.479 174.380 174.990 -0.220 0.000 1.411 157 C CA -0.896 57.990 59.018 -0.220 0.000 1.429 157 C CB 1.549 29.202 27.740 -0.146 0.000 1.812 157 C HN 1.164 nan 8.230 nan 0.000 0.454 158 R N -0.097 120.300 120.500 -0.172 0.000 2.854 158 R HA 0.532 4.872 4.340 0.000 0.000 0.271 158 R C 1.055 177.290 176.300 -0.108 0.000 0.996 158 R CA -0.812 55.195 56.100 -0.155 0.000 0.961 158 R CB 1.412 31.616 30.300 -0.160 0.000 1.182 158 R HN 0.738 nan 8.270 nan 0.000 0.479 159 R N 0.951 121.398 120.500 -0.087 0.000 2.140 159 R HA -0.238 4.102 4.340 0.000 0.000 0.250 159 R C 0.811 177.073 176.300 -0.064 0.000 1.150 159 R CA 1.941 58.006 56.100 -0.058 0.000 0.966 159 R CB -0.049 30.221 30.300 -0.049 0.000 0.869 159 R HN 0.543 nan 8.270 nan 0.000 0.445 160 E N 0.148 120.288 120.200 -0.100 0.000 2.489 160 E HA 0.014 4.365 4.350 0.000 0.000 0.193 160 E C -0.305 176.138 176.600 -0.263 0.000 1.057 160 E CA 0.260 56.571 56.400 -0.148 0.000 0.866 160 E CB 0.099 29.716 29.700 -0.137 0.000 0.916 160 E HN 0.243 nan 8.360 nan 0.000 0.500 161 D N -0.322 119.956 120.400 -0.204 0.000 2.377 161 D HA 0.046 4.686 4.640 0.000 0.000 0.245 161 D C -0.391 175.784 176.300 -0.208 0.000 1.196 161 D CA -0.082 53.778 54.000 -0.233 0.000 0.962 161 D CB 0.373 41.113 40.800 -0.100 0.000 1.127 161 D HN -0.042 nan 8.370 nan 0.000 0.471 162 Y N 0.052 120.360 120.300 0.013 0.000 2.304 162 Y HA 0.087 4.637 4.550 0.000 0.000 0.328 162 Y C 1.605 177.506 175.900 0.001 0.000 1.123 162 Y CA -0.640 57.465 58.100 0.008 0.000 1.218 162 Y CB 0.885 39.345 38.460 -0.001 0.000 1.207 162 Y HN 0.054 nan 8.280 nan 0.000 0.495 163 V N 2.501 122.513 119.914 0.162 0.000 2.332 163 V HA -0.334 3.787 4.120 0.000 0.000 0.248 163 V C 2.089 178.197 176.094 0.023 0.000 1.055 163 V CA 1.730 64.054 62.300 0.041 0.000 1.038 163 V CB -0.442 31.316 31.823 -0.109 0.000 0.651 163 V HN 0.775 nan 8.190 nan 0.000 0.450 164 M N -0.559 119.052 119.600 0.018 0.000 2.159 164 M HA -0.127 4.354 4.480 0.000 0.000 0.263 164 M C 1.915 178.229 176.300 0.023 0.000 1.063 164 M CA 1.409 56.704 55.300 -0.009 0.000 1.110 164 M CB -1.397 31.174 32.600 -0.049 0.000 1.374 164 M HN 0.355 nan 8.290 nan 0.000 0.411 165 D N 0.266 120.712 120.400 0.077 0.000 2.117 165 D HA -0.092 4.548 4.640 0.000 0.000 0.197 165 D C 2.062 178.450 176.300 0.146 0.000 0.987 165 D CA 1.107 55.158 54.000 0.086 0.000 0.829 165 D CB -0.153 40.733 40.800 0.144 0.000 0.961 165 D HN 0.263 nan 8.370 nan 0.000 0.460 166 I N 1.591 122.253 120.570 0.154 0.000 2.226 166 I HA -0.214 3.956 4.170 0.000 0.000 0.245 166 I C 2.484 178.672 176.117 0.120 0.000 1.100 166 I CA 0.848 62.245 61.300 0.163 0.000 1.374 166 I CB -0.587 37.461 38.000 0.081 0.000 1.057 166 I HN -0.102 nan 8.210 nan 0.000 0.413 167 A N 0.139 122.993 122.820 0.057 0.000 1.892 167 A HA -0.285 4.035 4.320 0.000 0.000 0.218 167 A C 2.366 179.965 177.584 0.025 0.000 1.188 167 A CA 1.968 54.022 52.037 0.028 0.000 0.631 167 A CB -0.624 18.371 19.000 -0.008 0.000 0.822 167 A HN 0.366 nan 8.150 nan 0.000 0.447 168 K N -1.532 118.869 120.400 0.000 0.000 2.063 168 K HA -0.196 4.124 4.320 0.000 0.000 0.208 168 K C 1.962 178.531 176.600 -0.052 0.000 1.048 168 K CA 1.853 58.110 56.287 -0.050 0.000 0.928 168 K CB -0.335 32.100 32.500 -0.108 0.000 0.713 168 K HN 0.739 nan 8.250 nan 0.000 0.442 169 H N 0.473 119.544 119.070 0.001 0.000 2.321 169 H HA -0.071 4.485 4.556 0.000 0.000 0.300 169 H C 2.053 177.384 175.328 0.006 0.000 1.087 169 H CA 1.530 57.580 56.048 0.003 0.000 1.319 169 H CB -0.011 29.752 29.762 0.002 0.000 1.379 169 H HN 0.032 nan 8.280 nan 0.000 0.501 170 L N -0.065 121.247 121.223 0.148 0.000 2.013 170 L HA -0.247 4.093 4.340 0.000 0.000 0.212 170 L C 2.224 179.127 176.870 0.055 0.000 1.073 170 L CA 1.400 56.290 54.840 0.083 0.000 0.753 170 L CB -0.431 41.664 42.059 0.060 0.000 0.890 170 L HN 0.329 nan 8.230 nan 0.000 0.432 171 I N -0.587 120.005 120.570 0.037 0.000 2.233 171 I HA -0.247 3.923 4.170 0.000 0.000 0.243 171 I C 2.478 178.605 176.117 0.016 0.000 1.093 171 I CA 1.240 62.550 61.300 0.017 0.000 1.380 171 I CB -0.189 37.811 38.000 0.001 0.000 1.067 171 I HN 0.222 nan 8.210 nan 0.000 0.413 172 E N 0.512 120.720 120.200 0.014 0.000 2.077 172 E HA -0.225 4.125 4.350 0.000 0.000 0.193 172 E C 1.690 178.309 176.600 0.032 0.000 0.989 172 E CA 1.041 57.447 56.400 0.010 0.000 0.800 172 E CB 0.090 29.782 29.700 -0.012 0.000 0.746 172 E HN 0.130 nan 8.360 nan 0.000 0.452 173 K N 0.325 120.759 120.400 0.057 0.000 2.444 173 K HA 0.064 4.384 4.320 0.000 0.000 0.193 173 K C -0.255 176.371 176.600 0.043 0.000 1.024 173 K CA 0.181 56.504 56.287 0.059 0.000 1.077 173 K CB 0.171 32.720 32.500 0.082 0.000 0.833 173 K HN 0.086 nan 8.250 nan 0.000 0.517 174 Q N 0.129 119.951 119.800 0.036 0.000 2.451 174 Q HA -0.197 4.143 4.340 0.000 0.000 0.305 174 Q C -0.551 175.466 176.000 0.028 0.000 1.345 174 Q CA 0.730 56.549 55.803 0.026 0.000 0.854 174 Q CB -2.038 26.712 28.738 0.020 0.000 1.162 174 Q HN 0.503 nan 8.270 nan 0.000 0.440 175 I N -4.806 115.786 120.570 0.036 0.000 2.828 175 I HA 0.466 4.637 4.170 0.000 0.000 0.302 175 I C 0.280 176.419 176.117 0.037 0.000 1.101 175 I CA -1.187 60.135 61.300 0.037 0.000 1.031 175 I CB 1.925 39.954 38.000 0.049 0.000 1.231 175 I HN -0.269 nan 8.210 nan 0.000 0.427 176 D N 2.562 122.981 120.400 0.030 0.000 2.289 176 D HA 0.299 4.939 4.640 0.000 0.000 0.207 176 D C 0.450 176.776 176.300 0.043 0.000 0.966 176 D CA 0.944 54.958 54.000 0.023 0.000 0.868 176 D CB 0.752 41.553 40.800 0.002 0.000 0.943 176 D HN 0.705 nan 8.370 nan 0.000 0.514 177 A N -0.056 122.807 122.820 0.072 0.000 2.574 177 A HA 0.655 4.976 4.320 0.000 0.000 0.297 177 A C -1.504 176.183 177.584 0.170 0.000 1.062 177 A CA -0.587 51.525 52.037 0.125 0.000 0.686 177 A CB 1.239 20.316 19.000 0.128 0.000 1.285 177 A HN 0.038 nan 8.150 nan 0.000 0.403 178 L N 2.084 123.400 121.223 0.154 0.000 2.370 178 L HA 0.610 4.950 4.340 0.000 0.000 0.266 178 L C -2.390 174.456 176.870 -0.041 0.000 1.002 178 L CA -2.264 52.603 54.840 0.044 0.000 0.818 178 L CB 3.053 45.083 42.059 -0.048 0.000 1.325 178 L HN 0.520 nan 8.230 nan 0.000 0.418 179 P HA 0.174 nan 4.420 nan 0.000 0.284 179 P C -0.911 176.160 177.300 -0.382 0.000 1.253 179 P CA -0.349 62.252 63.100 -0.833 0.000 0.800 179 P CB 1.612 32.468 31.700 -1.408 0.000 0.961 180 V N 4.453 124.220 119.914 -0.245 0.000 2.407 180 V HA 0.316 4.436 4.120 0.000 0.000 0.278 180 V C 0.785 176.766 176.094 -0.188 0.000 1.037 180 V CA -0.278 61.917 62.300 -0.174 0.000 0.900 180 V CB 0.437 32.214 31.823 -0.078 0.000 0.983 180 V HN 0.495 nan 8.190 nan 0.000 0.459 181 I N 1.684 122.120 120.570 -0.223 0.000 3.108 181 I HA 0.745 4.915 4.170 0.000 0.000 0.312 181 I C -0.667 175.353 176.117 -0.162 0.000 1.095 181 I CA -1.103 60.080 61.300 -0.196 0.000 1.000 181 I CB 1.989 39.808 38.000 -0.302 0.000 1.229 181 I HN 0.537 nan 8.210 nan 0.000 0.454 182 K N 1.901 122.248 120.400 -0.088 0.000 2.345 182 K HA 0.357 4.677 4.320 0.000 0.000 0.255 182 K C -1.415 175.191 176.600 0.009 0.000 0.934 182 K CA -0.461 55.797 56.287 -0.049 0.000 0.801 182 K CB 1.298 33.786 32.500 -0.019 0.000 1.137 182 K HN 0.757 nan 8.250 nan 0.000 0.424 183 D N 3.147 123.557 120.400 0.016 0.000 2.351 183 D HA 0.079 4.720 4.640 0.000 0.000 0.251 183 D C 0.103 176.454 176.300 0.085 0.000 1.137 183 D CA 0.574 54.640 54.000 0.111 0.000 0.879 183 D CB 1.560 42.413 40.800 0.088 0.000 1.181 183 D HN 0.695 nan 8.370 nan 0.000 0.448 184 T N -1.643 112.974 114.554 0.105 0.000 2.865 184 T HA 0.142 4.492 4.350 0.000 0.000 0.294 184 T C 0.754 175.479 174.700 0.042 0.000 1.119 184 T CA -0.799 61.335 62.100 0.057 0.000 1.007 184 T CB 2.078 70.974 68.868 0.047 0.000 1.225 184 T HN 0.011 nan 8.240 nan 0.000 0.515 185 D N -0.072 120.341 120.400 0.022 0.000 2.265 185 D HA -0.053 4.587 4.640 0.000 0.000 0.208 185 D C 1.416 177.711 176.300 -0.007 0.000 0.977 185 D CA 1.066 55.071 54.000 0.007 0.000 0.871 185 D CB 0.216 41.018 40.800 0.004 0.000 0.925 185 D HN 0.515 nan 8.370 nan 0.000 0.485 186 K N -0.669 119.728 120.400 -0.005 0.000 2.367 186 K HA 0.279 4.599 4.320 0.000 0.000 0.194 186 K C 0.987 177.556 176.600 -0.053 0.000 1.027 186 K CA 0.319 56.593 56.287 -0.022 0.000 1.075 186 K CB 1.374 33.869 32.500 -0.008 0.000 0.845 186 K HN 0.131 nan 8.250 nan 0.000 0.529 187 G N 0.978 109.748 108.800 -0.051 0.000 2.331 187 G HA2 -0.120 3.840 3.960 0.000 0.000 0.479 187 G HA3 -0.120 3.840 3.960 0.000 0.000 0.479 187 G C -1.467 173.458 174.900 0.041 0.000 1.262 187 G CA -1.081 43.932 45.100 -0.144 0.000 1.029 187 G HN -0.022 nan 8.290 nan 0.000 0.487 188 F N 1.995 121.925 119.950 -0.034 0.000 2.445 188 F HA 0.525 5.052 4.527 0.001 0.000 0.359 188 F C 0.939 176.715 175.800 -0.040 0.000 1.101 188 F CA -0.838 57.134 58.000 -0.046 0.000 1.177 188 F CB 1.309 40.268 39.000 -0.069 0.000 1.110 188 F HN 0.582 nan 8.300 nan 0.000 0.522 189 E N 2.874 123.164 120.200 0.151 0.000 2.249 189 E HA 0.421 4.771 4.350 0.000 0.000 0.280 189 E C -1.274 175.349 176.600 0.038 0.000 1.016 189 E CA -0.569 55.877 56.400 0.076 0.000 0.830 189 E CB 1.360 31.093 29.700 0.054 0.000 1.081 189 E HN 0.371 nan 8.360 nan 0.000 0.395 190 V N 7.038 126.973 119.914 0.035 0.000 2.432 190 V HA 0.105 4.225 4.120 0.000 0.000 0.271 190 V C 0.936 177.045 176.094 0.025 0.000 1.046 190 V CA 0.071 62.373 62.300 0.003 0.000 0.945 190 V CB 0.720 32.581 31.823 0.063 0.000 0.992 190 V HN 0.726 nan 8.190 nan 0.000 0.471 191 I N 1.620 122.190 120.570 -0.000 0.000 4.240 191 I HA 0.752 4.922 4.170 0.000 0.000 0.331 191 I C 0.608 176.743 176.117 0.030 0.000 1.381 191 I CA 0.046 61.356 61.300 0.016 0.000 1.136 191 I CB 0.797 38.794 38.000 -0.005 0.000 1.137 191 I HN 0.635 nan 8.210 nan 0.000 0.411 192 G N 1.916 110.742 108.800 0.044 0.000 2.495 192 G HA2 0.572 4.532 3.960 0.000 0.000 0.294 192 G HA3 0.572 4.532 3.960 0.000 0.000 0.294 192 G C -1.811 173.183 174.900 0.156 0.000 1.397 192 G CA -0.982 44.167 45.100 0.083 0.000 0.790 192 G HN 0.408 nan 8.290 nan 0.000 0.486 193 R N -1.264 119.345 120.500 0.181 0.000 2.673 193 R HA 0.787 5.127 4.340 0.000 0.000 0.281 193 R C -2.092 174.295 176.300 0.144 0.000 0.991 193 R CA -0.862 55.390 56.100 0.253 0.000 0.896 193 R CB 2.338 32.843 30.300 0.342 0.000 1.201 193 R HN 0.949 nan 8.270 nan 0.000 0.457 194 V N 2.811 122.802 119.914 0.129 0.000 2.540 194 V HA 0.691 4.811 4.120 0.000 0.000 0.302 194 V C -0.830 175.320 176.094 0.092 0.000 1.035 194 V CA 0.089 62.448 62.300 0.098 0.000 0.873 194 V CB 2.035 33.904 31.823 0.078 0.000 0.992 194 V HN 1.109 nan 8.190 nan 0.000 0.428 195 T N 2.375 116.974 114.554 0.075 0.000 2.864 195 T HA 0.481 4.832 4.350 0.000 0.000 0.289 195 T C 0.673 175.398 174.700 0.041 0.000 1.082 195 T CA -0.579 61.555 62.100 0.057 0.000 1.009 195 T CB 1.849 70.743 68.868 0.042 0.000 1.234 195 T HN 0.574 nan 8.240 nan 0.000 0.526 196 K N 0.037 120.455 120.400 0.030 0.000 2.147 196 K HA -0.067 4.253 4.320 0.000 0.000 0.205 196 K C 2.210 178.819 176.600 0.016 0.000 1.049 196 K CA 1.727 58.025 56.287 0.018 0.000 0.936 196 K CB -0.534 31.973 32.500 0.013 0.000 0.722 196 K HN 0.621 nan 8.250 nan 0.000 0.446 197 T N 1.355 115.920 114.554 0.017 0.000 2.708 197 T HA -0.115 4.235 4.350 0.000 0.000 0.266 197 T C 1.536 176.256 174.700 0.034 0.000 1.037 197 T CA 1.184 63.295 62.100 0.018 0.000 1.146 197 T CB -0.253 68.622 68.868 0.012 0.000 0.865 197 T HN 0.242 nan 8.240 nan 0.000 0.435 198 N N 1.167 119.896 118.700 0.049 0.000 2.061 198 N HA -0.095 4.645 4.740 0.000 0.000 0.193 198 N C 1.875 177.416 175.510 0.052 0.000 1.030 198 N CA 1.262 54.359 53.050 0.079 0.000 0.856 198 N CB -0.272 38.278 38.487 0.105 0.000 1.023 198 N HN 0.321 nan 8.380 nan 0.000 0.424 199 M N 0.610 120.221 119.600 0.019 0.000 2.099 199 M HA -0.052 4.428 4.480 0.000 0.000 0.262 199 M C 2.078 178.371 176.300 -0.011 0.000 1.067 199 M CA 1.192 56.482 55.300 -0.017 0.000 1.124 199 M CB -1.771 30.817 32.600 -0.018 0.000 1.353 199 M HN 0.059 nan 8.290 nan 0.000 0.410 200 T N 1.030 115.586 114.554 0.004 0.000 2.699 200 T HA -0.170 4.180 4.350 0.000 0.000 0.268 200 T C 1.931 176.639 174.700 0.014 0.000 1.036 200 T CA 1.499 63.602 62.100 0.005 0.000 1.147 200 T CB -0.217 68.655 68.868 0.007 0.000 0.862 200 T HN 0.399 nan 8.240 nan 0.000 0.446 201 K N 0.526 120.944 120.400 0.031 0.000 2.103 201 K HA 0.007 4.327 4.320 0.000 0.000 0.207 201 K C 2.229 178.863 176.600 0.056 0.000 1.048 201 K CA 1.148 57.465 56.287 0.050 0.000 0.930 201 K CB -0.342 32.205 32.500 0.078 0.000 0.716 201 K HN 0.356 nan 8.250 nan 0.000 0.444 202 I N 1.180 121.772 120.570 0.035 0.000 2.226 202 I HA -0.286 3.884 4.170 0.000 0.000 0.245 202 I C 2.393 178.502 176.117 -0.013 0.000 1.100 202 I CA 0.909 62.206 61.300 -0.005 0.000 1.374 202 I CB -0.273 37.630 38.000 -0.162 0.000 1.057 202 I HN 0.223 nan 8.210 nan 0.000 0.413 203 L N 0.646 121.857 121.223 -0.020 0.000 2.012 203 L HA -0.220 4.121 4.340 0.000 0.000 0.210 203 L C 2.645 179.514 176.870 -0.001 0.000 1.073 203 L CA 1.829 56.659 54.840 -0.017 0.000 0.748 203 L CB -0.240 41.810 42.059 -0.016 0.000 0.891 203 L HN 0.066 nan 8.230 nan 0.000 0.431 204 V N 0.277 120.196 119.914 0.009 0.000 2.287 204 V HA -0.304 3.817 4.120 0.000 0.000 0.248 204 V C 2.921 179.027 176.094 0.020 0.000 1.053 204 V CA 1.933 64.241 62.300 0.014 0.000 1.027 204 V CB -0.636 31.198 31.823 0.018 0.000 0.646 204 V HN 0.731 nan 8.190 nan 0.000 0.447 205 S N 0.137 115.856 115.700 0.032 0.000 2.383 205 S HA -0.214 4.256 4.470 0.000 0.000 0.229 205 S C 1.983 176.601 174.600 0.031 0.000 1.030 205 S CA 1.758 59.983 58.200 0.041 0.000 1.002 205 S CB -0.773 62.472 63.200 0.074 0.000 0.829 205 S HN 0.531 nan 8.310 nan 0.000 0.467 206 L N 1.952 123.187 121.223 0.020 0.000 2.137 206 L HA -0.101 4.239 4.340 0.000 0.000 0.213 206 L C 2.549 179.424 176.870 0.009 0.000 1.085 206 L CA 1.593 56.438 54.840 0.010 0.000 0.760 206 L CB -0.832 41.225 42.059 -0.004 0.000 0.893 206 L HN 0.666 nan 8.230 nan 0.000 0.434 207 S N -1.237 114.468 115.700 0.009 0.000 2.583 207 S HA 0.119 4.589 4.470 0.000 0.000 0.239 207 S C 0.239 174.844 174.600 0.009 0.000 0.966 207 S CA -0.692 57.512 58.200 0.007 0.000 0.973 207 S CB -0.093 63.109 63.200 0.004 0.000 0.794 207 S HN 0.423 nan 8.310 nan 0.000 0.463 208 E N 0.909 121.116 120.200 0.012 0.000 2.393 208 E HA 0.411 4.762 4.350 0.000 0.000 0.273 208 E C -1.281 175.331 176.600 0.019 0.000 0.918 208 E CA -0.947 55.461 56.400 0.013 0.000 0.773 208 E CB 0.390 30.097 29.700 0.011 0.000 1.275 208 E HN 0.189 nan 8.360 nan 0.000 0.451 209 N N 0.000 118.713 118.700 0.022 0.000 1.763 209 N HA 0.000 4.740 4.740 0.000 0.000 0.220 209 N CA 0.000 53.060 53.050 0.017 0.000 0.885 209 N CB 0.000 38.499 38.487 0.020 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667