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 1rqc_1_E DATA FIRST_RESID 66 DATA SEQUENCE KIVKYPDPIL RRRSEEVTNF DDNLKRVVRK XFDIXYESKG IGLSAPQVNI DATA SEQUENCE SKRIIVWNAL YEKRKEENER IFINPSIVEQ SLVKLKLIEG CLSFPGIEGK DATA SEQUENCE VERPSIVSIS YYDINGYKHL KILKGIHSRI FQHEFDHLNG TLFIDKXTQV DATA SEQUENCE DKKKVRPKLN ELIRDYKATH SEEPL 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.595 176.600 -0.008 0.000 0.988 66 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 66 K CB 0.000 32.501 32.500 0.001 0.000 1.064 67 I N 4.633 125.198 120.570 -0.009 0.000 2.683 67 I HA 0.079 4.249 4.170 0.000 0.000 0.286 67 I C 0.366 176.474 176.117 -0.015 0.000 1.175 67 I CA 0.136 61.425 61.300 -0.018 0.000 1.429 67 I CB 0.604 38.596 38.000 -0.013 0.000 1.371 67 I HN 0.437 nan 8.210 nan 0.000 0.569 68 V N 5.579 125.479 119.914 -0.024 0.000 2.973 68 V HA 0.608 4.728 4.120 0.000 0.000 0.314 68 V C -0.422 175.650 176.094 -0.038 0.000 1.066 68 V CA -0.594 61.695 62.300 -0.019 0.000 1.021 68 V CB 1.735 33.548 31.823 -0.017 0.000 1.076 68 V HN 0.731 nan 8.190 nan 0.000 0.462 69 K N 1.708 122.072 120.400 -0.059 0.000 2.443 69 K HA 0.428 4.748 4.320 0.000 0.000 0.251 69 K C -1.505 174.971 176.600 -0.207 0.000 0.972 69 K CA -0.828 55.391 56.287 -0.114 0.000 0.833 69 K CB 2.090 34.546 32.500 -0.074 0.000 1.317 69 K HN 0.804 nan 8.250 nan 0.000 0.441 70 Y N 3.793 123.782 120.300 -0.518 0.000 2.712 70 Y HA 0.019 4.569 4.550 0.000 0.000 0.333 70 Y C -1.941 173.710 175.900 -0.414 0.000 1.225 70 Y CA -0.873 56.881 58.100 -0.577 0.000 1.499 70 Y CB 0.664 38.471 38.460 -1.089 0.000 1.288 70 Y HN 0.347 nan 8.280 nan 0.000 0.575 71 P HA 0.074 nan 4.420 nan 0.000 0.239 71 P C -0.841 175.954 177.300 -0.841 0.000 1.880 71 P CA -0.316 62.180 63.100 -1.007 0.000 1.088 71 P CB 0.057 31.038 31.700 -1.198 0.000 1.721 72 D N 2.838 122.781 120.400 -0.762 0.000 2.648 72 D HA -0.071 4.569 4.640 0.000 0.000 0.229 72 D C -1.036 175.106 176.300 -0.262 0.000 1.119 72 D CA -0.478 53.211 54.000 -0.518 0.000 0.850 72 D CB 1.205 41.893 40.800 -0.186 0.000 1.169 72 D HN 0.156 nan 8.370 nan 0.000 0.489 73 P HA -0.057 nan 4.420 nan 0.000 0.236 73 P C 1.571 178.856 177.300 -0.025 0.000 1.177 73 P CA 0.071 63.130 63.100 -0.068 0.000 0.773 73 P CB 0.305 31.995 31.700 -0.016 0.000 0.878 74 I N -0.333 120.228 120.570 -0.016 0.000 2.394 74 I HA -0.168 4.002 4.170 0.000 0.000 0.251 74 I C 1.765 177.885 176.117 0.005 0.000 1.136 74 I CA 1.106 62.405 61.300 -0.002 0.000 1.425 74 I CB -0.762 37.240 38.000 0.003 0.000 1.079 74 I HN -0.202 nan 8.210 nan 0.000 0.425 75 L N 0.296 121.525 121.223 0.010 0.000 2.549 75 L HA -0.039 4.301 4.340 0.000 0.000 0.229 75 L C 1.972 178.871 176.870 0.048 0.000 1.158 75 L CA 1.296 56.171 54.840 0.059 0.000 0.842 75 L CB -0.850 41.264 42.059 0.091 0.000 0.952 75 L HN 0.189 nan 8.230 nan 0.000 0.452 76 R N -1.132 119.379 120.500 0.018 0.000 2.437 76 R HA 0.236 4.576 4.340 0.000 0.000 0.257 76 R C 0.377 176.673 176.300 -0.007 0.000 0.927 76 R CA -0.074 56.031 56.100 0.008 0.000 1.078 76 R CB 0.458 30.765 30.300 0.012 0.000 1.161 76 R HN 0.295 nan 8.270 nan 0.000 0.529 77 R N 0.952 121.448 120.500 -0.007 0.000 2.577 77 R HA 0.243 4.583 4.340 0.000 0.000 0.269 77 R C 0.176 176.460 176.300 -0.026 0.000 1.084 77 R CA -0.621 55.470 56.100 -0.014 0.000 1.163 77 R CB 0.933 31.227 30.300 -0.010 0.000 1.100 77 R HN -0.197 nan 8.270 nan 0.000 0.547 78 R N 0.813 121.296 120.500 -0.029 0.000 2.216 78 R HA 0.102 4.442 4.340 0.000 0.000 0.332 78 R C -0.353 175.925 176.300 -0.036 0.000 1.056 78 R CA 0.147 56.221 56.100 -0.042 0.000 0.901 78 R CB 0.699 30.978 30.300 -0.035 0.000 1.039 78 R HN 0.516 nan 8.270 nan 0.000 0.456 79 S N 2.595 118.267 115.700 -0.047 0.000 2.580 79 S HA 0.033 4.503 4.470 0.000 0.000 0.261 79 S C -0.221 174.364 174.600 -0.025 0.000 1.366 79 S CA -0.065 58.113 58.200 -0.037 0.000 0.996 79 S CB 0.437 63.611 63.200 -0.044 0.000 0.902 79 S HN 0.619 nan 8.310 nan 0.000 0.566 80 E N 0.258 120.446 120.200 -0.021 0.000 2.277 80 E HA 0.274 4.624 4.350 0.000 0.000 0.266 80 E C -1.181 175.411 176.600 -0.013 0.000 0.901 80 E CA -0.682 55.710 56.400 -0.014 0.000 0.782 80 E CB 1.387 31.076 29.700 -0.019 0.000 1.228 80 E HN 0.469 nan 8.360 nan 0.000 0.424 81 E N 0.792 120.992 120.200 -0.001 0.000 2.415 81 E HA 0.037 4.387 4.350 0.000 0.000 0.263 81 E C -0.799 175.766 176.600 -0.058 0.000 0.995 81 E CA 0.016 56.416 56.400 -0.000 0.000 0.915 81 E CB 0.707 30.417 29.700 0.017 0.000 0.951 81 E HN 0.108 nan 8.360 nan 0.000 0.449 82 V N 3.792 123.641 119.914 -0.110 0.000 2.599 82 V HA -0.027 4.093 4.120 0.000 0.000 0.300 82 V C 1.320 177.232 176.094 -0.303 0.000 1.034 82 V CA 1.335 63.472 62.300 -0.272 0.000 1.115 82 V CB 0.844 32.392 31.823 -0.459 0.000 0.934 82 V HN 1.009 nan 8.190 nan 0.000 0.485 83 T N -0.011 114.388 114.554 -0.258 0.000 3.004 83 T HA 0.206 4.556 4.350 0.000 0.000 0.266 83 T C 0.442 175.077 174.700 -0.108 0.000 0.986 83 T CA -0.324 61.708 62.100 -0.113 0.000 0.902 83 T CB 0.099 68.948 68.868 -0.032 0.000 1.118 83 T HN 0.491 nan 8.240 nan 0.000 0.522 84 N N 1.548 120.090 118.700 -0.263 0.000 2.476 84 N HA 0.379 5.119 4.740 0.000 0.000 0.257 84 N C -1.545 173.796 175.510 -0.281 0.000 0.970 84 N CA -0.487 52.474 53.050 -0.148 0.000 0.938 84 N CB 1.118 39.545 38.487 -0.101 0.000 1.144 84 N HN 0.192 nan 8.380 nan 0.000 0.500 85 F N 1.420 121.336 119.950 -0.056 0.000 2.759 85 F HA 0.161 4.688 4.527 0.000 0.000 0.322 85 F C 0.855 176.631 175.800 -0.041 0.000 1.199 85 F CA -0.806 57.162 58.000 -0.054 0.000 1.272 85 F CB -0.187 38.760 39.000 -0.088 0.000 1.467 85 F HN 0.379 nan 8.300 nan 0.000 0.561 86 D N -2.106 118.325 120.400 0.052 0.000 2.494 86 D HA 0.158 4.798 4.640 0.000 0.000 0.256 86 D C 0.900 177.218 176.300 0.029 0.000 1.197 86 D CA -0.372 53.653 54.000 0.041 0.000 1.096 86 D CB 0.307 41.118 40.800 0.017 0.000 1.191 86 D HN -0.022 nan 8.370 nan 0.000 0.608 87 D N -0.674 119.737 120.400 0.019 0.000 2.165 87 D HA -0.124 4.516 4.640 0.000 0.000 0.213 87 D C 1.591 177.897 176.300 0.010 0.000 0.983 87 D CA 1.165 55.176 54.000 0.019 0.000 0.881 87 D CB -0.751 40.059 40.800 0.017 0.000 1.028 87 D HN 0.525 nan 8.370 nan 0.000 0.457 88 N N 1.583 120.284 118.700 0.001 0.000 2.225 88 N HA -0.264 4.476 4.740 0.000 0.000 0.198 88 N C 1.838 177.341 175.510 -0.012 0.000 0.959 88 N CA 1.544 54.589 53.050 -0.008 0.000 0.915 88 N CB -0.712 37.763 38.487 -0.019 0.000 1.072 88 N HN 0.127 nan 8.380 nan 0.000 0.620 89 L N -0.687 120.523 121.223 -0.022 0.000 2.201 89 L HA -0.060 4.280 4.340 0.000 0.000 0.212 89 L C 2.244 179.116 176.870 0.003 0.000 1.105 89 L CA 1.377 56.197 54.840 -0.032 0.000 0.775 89 L CB -0.399 41.618 42.059 -0.069 0.000 0.913 89 L HN 0.373 nan 8.230 nan 0.000 0.440 90 K N -0.448 119.966 120.400 0.023 0.000 2.057 90 K HA -0.164 4.156 4.320 0.000 0.000 0.206 90 K C 2.200 178.830 176.600 0.050 0.000 1.050 90 K CA 1.133 57.447 56.287 0.044 0.000 0.935 90 K CB 0.005 32.532 32.500 0.045 0.000 0.715 90 K HN 0.119 nan 8.250 nan 0.000 0.439 91 R N -0.030 120.491 120.500 0.035 0.000 2.075 91 R HA -0.080 4.261 4.340 0.000 0.000 0.232 91 R C 2.060 178.380 176.300 0.034 0.000 1.126 91 R CA 1.155 57.278 56.100 0.037 0.000 0.963 91 R CB -0.170 30.145 30.300 0.024 0.000 0.858 91 R HN 0.002 nan 8.270 nan 0.000 0.435 92 V N 0.250 120.172 119.914 0.014 0.000 2.252 92 V HA -0.281 3.839 4.120 0.000 0.000 0.249 92 V C 2.319 178.412 176.094 -0.000 0.000 1.056 92 V CA 1.916 64.214 62.300 -0.003 0.000 1.022 92 V CB -0.530 31.278 31.823 -0.024 0.000 0.641 92 V HN 0.157 nan 8.190 nan 0.000 0.445 93 V N -0.105 119.818 119.914 0.015 0.000 2.343 93 V HA -0.260 3.860 4.120 0.000 0.000 0.247 93 V C 2.614 178.788 176.094 0.133 0.000 1.051 93 V CA 2.371 64.689 62.300 0.030 0.000 1.036 93 V CB -0.793 31.075 31.823 0.075 0.000 0.654 93 V HN 0.477 nan 8.190 nan 0.000 0.451 94 R N 0.778 121.370 120.500 0.153 0.000 2.092 94 R HA -0.074 4.266 4.340 0.000 0.000 0.231 94 R C 1.392 177.801 176.300 0.181 0.000 1.119 94 R CA 1.117 57.342 56.100 0.207 0.000 0.970 94 R CB -0.299 30.080 30.300 0.130 0.000 0.864 94 R HN 0.438 nan 8.270 nan 0.000 0.440 98 D N 1.889 122.457 120.400 0.281 0.000 2.088 98 D HA -0.070 4.570 4.640 0.000 0.000 0.191 98 D C 1.398 177.808 176.300 0.184 0.000 0.992 98 D CA 1.436 55.598 54.000 0.270 0.000 0.831 98 D CB -0.299 40.605 40.800 0.174 0.000 0.973 98 D HN 0.071 nan 8.370 nan 0.000 0.447 102 E N 1.143 121.498 120.200 0.260 0.000 2.065 102 E HA -0.176 4.174 4.350 0.000 0.000 0.201 102 E C 1.078 177.758 176.600 0.134 0.000 1.016 102 E CA 2.429 58.925 56.400 0.160 0.000 0.818 102 E CB -0.115 29.653 29.700 0.113 0.000 0.749 102 E HN 0.318 nan 8.360 nan 0.000 0.453 103 S N 0.433 116.205 115.700 0.120 0.000 2.743 103 S HA 0.081 4.551 4.470 0.000 0.000 0.230 103 S C -0.319 174.364 174.600 0.138 0.000 0.950 103 S CA 0.413 58.672 58.200 0.099 0.000 0.976 103 S CB -0.229 63.007 63.200 0.061 0.000 0.779 103 S HN 0.322 nan 8.310 nan 0.000 0.487 104 K N 0.579 121.106 120.400 0.211 0.000 3.071 104 K HA -0.163 4.157 4.320 0.000 0.000 0.262 104 K C 0.376 177.240 176.600 0.441 0.000 0.977 104 K CA 0.624 57.114 56.287 0.338 0.000 0.721 104 K CB -2.341 30.279 32.500 0.201 0.000 1.293 104 K HN 0.469 nan 8.250 nan 0.000 0.475 105 G N 0.120 109.041 108.800 0.201 0.000 2.388 105 G HA2 0.525 4.485 3.960 0.000 0.000 0.330 105 G HA3 0.525 4.485 3.960 0.000 0.000 0.330 105 G C 0.644 175.284 174.900 -0.433 0.000 1.142 105 G CA -0.811 44.243 45.100 -0.076 0.000 0.908 105 G HN 0.224 nan 8.290 nan 0.000 0.473 106 I N 1.339 121.507 120.570 -0.671 0.000 2.286 106 I HA 0.175 4.345 4.170 0.000 0.000 0.245 106 I C 1.167 177.083 176.117 -0.335 0.000 1.104 106 I CA 1.148 61.963 61.300 -0.809 0.000 1.397 106 I CB 0.166 37.771 38.000 -0.658 0.000 1.072 106 I HN 0.496 nan 8.210 nan 0.000 0.417 107 G N 0.113 108.759 108.800 -0.255 0.000 2.658 107 G HA2 0.598 4.558 3.960 0.000 0.000 0.292 107 G HA3 0.598 4.558 3.960 0.000 0.000 0.292 107 G C -1.925 172.897 174.900 -0.130 0.000 1.320 107 G CA -0.421 44.628 45.100 -0.085 0.000 0.933 107 G HN 0.125 nan 8.290 nan 0.000 0.476 108 L N 0.258 121.421 121.223 -0.101 0.000 2.612 108 L HA 0.712 5.052 4.340 0.000 0.000 0.256 108 L C -0.225 176.548 176.870 -0.163 0.000 0.949 108 L CA -0.379 54.359 54.840 -0.169 0.000 0.867 108 L CB 2.252 44.185 42.059 -0.209 0.000 1.417 108 L HN 0.938 nan 8.230 nan 0.000 0.414 109 S N 2.383 117.957 115.700 -0.209 0.000 2.600 109 S HA 0.825 5.295 4.470 0.000 0.000 0.300 109 S C 0.812 175.314 174.600 -0.163 0.000 1.087 109 S CA -0.118 57.983 58.200 -0.165 0.000 0.965 109 S CB 1.726 64.836 63.200 -0.149 0.000 1.089 109 S HN 1.094 nan 8.310 nan 0.000 0.496 110 A N 1.298 124.051 122.820 -0.112 0.000 1.933 110 A HA 0.149 4.470 4.320 0.000 0.000 0.218 110 A C -0.672 176.862 177.584 -0.082 0.000 1.175 110 A CA 1.471 53.452 52.037 -0.094 0.000 0.628 110 A CB -2.097 16.861 19.000 -0.069 0.000 0.814 110 A HN 0.722 nan 8.150 nan 0.000 0.444 111 P HA -0.158 nan 4.420 nan 0.000 0.219 111 P C 1.183 178.443 177.300 -0.066 0.000 1.146 111 P CA 1.232 64.302 63.100 -0.050 0.000 0.808 111 P CB -0.097 31.593 31.700 -0.017 0.000 0.779 112 Q N -0.681 119.043 119.800 -0.126 0.000 2.515 112 Q HA -0.005 4.335 4.340 0.000 0.000 0.212 112 Q C 0.617 176.565 176.000 -0.086 0.000 0.970 112 Q CA 0.637 56.363 55.803 -0.129 0.000 0.941 112 Q CB -0.065 28.538 28.738 -0.225 0.000 0.998 112 Q HN 0.209 nan 8.270 nan 0.000 0.518 113 V N -2.938 116.932 119.914 -0.074 0.000 2.778 113 V HA 0.248 4.368 4.120 0.000 0.000 0.356 113 V C -0.033 176.039 176.094 -0.037 0.000 1.283 113 V CA -0.585 61.684 62.300 -0.052 0.000 1.247 113 V CB -0.319 31.471 31.823 -0.056 0.000 1.408 113 V HN 0.384 nan 8.190 nan 0.000 0.620 114 N N 1.071 119.752 118.700 -0.031 0.000 2.725 114 N HA -0.179 4.561 4.740 0.000 0.000 0.251 114 N C -0.588 174.908 175.510 -0.022 0.000 1.031 114 N CA 0.705 53.744 53.050 -0.018 0.000 0.720 114 N CB -0.438 38.045 38.487 -0.006 0.000 0.930 114 N HN 0.766 nan 8.380 nan 0.000 0.543 115 I N 0.775 121.326 120.570 -0.032 0.000 2.503 115 I HA 0.033 4.203 4.170 0.000 0.000 0.282 115 I C 0.469 176.564 176.117 -0.035 0.000 1.059 115 I CA -0.363 60.916 61.300 -0.034 0.000 1.081 115 I CB 1.701 39.675 38.000 -0.042 0.000 1.210 115 I HN -0.032 nan 8.210 nan 0.000 0.450 116 S N 5.158 120.841 115.700 -0.029 0.000 3.305 116 S HA 0.162 4.632 4.470 0.000 0.000 0.248 116 S C 0.200 174.781 174.600 -0.033 0.000 1.288 116 S CA 0.022 58.206 58.200 -0.027 0.000 1.249 116 S CB -0.819 62.369 63.200 -0.021 0.000 1.116 116 S HN 0.261 nan 8.310 nan 0.000 0.465 117 K N 1.450 121.827 120.400 -0.039 0.000 2.267 117 K HA 0.353 4.673 4.320 0.000 0.000 0.246 117 K C -0.068 176.515 176.600 -0.029 0.000 0.954 117 K CA -0.734 55.528 56.287 -0.041 0.000 0.824 117 K CB 0.917 33.382 32.500 -0.058 0.000 1.167 117 K HN 0.193 nan 8.250 nan 0.000 0.431 118 R N 2.347 122.841 120.500 -0.010 0.000 3.688 118 R HA 0.288 4.628 4.340 0.000 0.000 0.194 118 R C -0.124 176.213 176.300 0.061 0.000 1.677 118 R CA 0.107 56.224 56.100 0.027 0.000 1.351 118 R CB -0.697 29.645 30.300 0.070 0.000 1.338 118 R HN 0.386 nan 8.270 nan 0.000 0.731 119 I N 2.434 123.021 120.570 0.030 0.000 2.533 119 I HA 0.456 4.626 4.170 0.000 0.000 0.290 119 I C -0.207 175.926 176.117 0.027 0.000 1.056 119 I CA -0.810 60.513 61.300 0.038 0.000 1.057 119 I CB 2.194 40.185 38.000 -0.015 0.000 1.240 119 I HN 0.204 nan 8.210 nan 0.000 0.423 120 I N 6.347 126.967 120.570 0.083 0.000 2.582 120 I HA 0.560 4.731 4.170 0.000 0.000 0.292 120 I C -0.760 175.418 176.117 0.102 0.000 1.066 120 I CA -0.881 60.477 61.300 0.097 0.000 1.053 120 I CB 2.474 40.573 38.000 0.166 0.000 1.241 120 I HN 0.356 nan 8.210 nan 0.000 0.421 121 V N 3.107 123.018 119.914 -0.005 0.000 3.130 121 V HA 0.882 5.002 4.120 0.000 0.000 0.310 121 V C -1.759 174.418 176.094 0.138 0.000 1.158 121 V CA -0.442 61.780 62.300 -0.129 0.000 1.029 121 V CB 2.057 33.362 31.823 -0.863 0.000 1.057 121 V HN 1.013 nan 8.190 nan 0.000 0.436 122 W N 1.341 122.704 121.300 0.106 0.000 3.057 122 W HA 0.698 5.358 4.660 0.000 0.000 0.328 122 W C -2.321 174.362 176.519 0.273 0.000 1.232 122 W CA -0.703 56.712 57.345 0.117 0.000 1.187 122 W CB 1.121 30.615 29.460 0.057 0.000 1.417 122 W HN 0.778 nan 8.180 nan 0.000 0.569 123 N N 1.283 120.300 118.700 0.528 0.000 2.549 123 N HA 0.390 5.130 4.740 0.000 0.000 0.281 123 N C 0.684 176.464 175.510 0.450 0.000 1.084 123 N CA 0.361 53.674 53.050 0.438 0.000 0.862 123 N CB 2.129 40.855 38.487 0.399 0.000 1.333 123 N HN 0.884 nan 8.380 nan 0.000 0.523 124 A N 3.456 126.583 122.820 0.512 0.000 1.915 124 A HA -0.123 4.197 4.320 0.000 0.000 0.220 124 A C 0.784 178.556 177.584 0.314 0.000 1.198 124 A CA 1.424 53.657 52.037 0.326 0.000 0.647 124 A CB -0.386 18.800 19.000 0.309 0.000 0.825 124 A HN 0.603 nan 8.150 nan 0.000 0.456 125 L N -0.398 121.033 121.223 0.346 0.000 2.506 125 L HA 0.313 4.653 4.340 0.000 0.000 0.247 125 L C 0.247 177.344 176.870 0.378 0.000 1.141 125 L CA -0.678 54.356 54.840 0.325 0.000 0.973 125 L CB 0.491 42.660 42.059 0.184 0.000 1.319 125 L HN 0.453 nan 8.230 nan 0.000 0.455 126 Y N -1.438 118.979 120.300 0.195 0.000 2.529 126 Y HA 0.216 4.766 4.550 0.000 0.000 0.290 126 Y C 1.521 177.533 175.900 0.187 0.000 1.177 126 Y CA -0.520 57.756 58.100 0.292 0.000 1.305 126 Y CB -0.660 37.992 38.460 0.320 0.000 1.047 126 Y HN 0.383 nan 8.280 nan 0.000 0.522 127 E N 1.545 121.571 120.200 -0.290 0.000 2.274 127 E HA -0.088 4.262 4.350 0.000 0.000 0.194 127 E C 0.141 176.678 176.600 -0.106 0.000 0.996 127 E CA 0.866 57.107 56.400 -0.265 0.000 0.840 127 E CB -0.033 29.535 29.700 -0.220 0.000 0.772 127 E HN 0.543 nan 8.360 nan 0.000 0.491 128 K N 0.705 121.085 120.400 -0.034 0.000 3.271 128 K HA 0.203 4.523 4.320 0.000 0.000 0.192 128 K C -0.937 175.652 176.600 -0.018 0.000 1.108 128 K CA -0.309 55.961 56.287 -0.029 0.000 0.902 128 K CB 0.734 33.229 32.500 -0.008 0.000 0.889 128 K HN -0.116 nan 8.250 nan 0.000 0.520 129 R N 1.167 121.624 120.500 -0.072 0.000 4.478 129 R HA -0.134 4.206 4.340 0.000 0.000 0.228 129 R C -0.371 175.841 176.300 -0.147 0.000 0.457 129 R CA 0.475 56.461 56.100 -0.191 0.000 0.951 129 R CB -0.771 29.042 30.300 -0.813 0.000 0.917 129 R HN 0.114 nan 8.270 nan 0.000 0.295 130 K N 1.670 122.056 120.400 -0.023 0.000 2.118 130 K HA 0.176 4.496 4.320 0.000 0.000 0.254 130 K C 0.239 176.804 176.600 -0.057 0.000 0.961 130 K CA -0.842 55.421 56.287 -0.040 0.000 0.876 130 K CB 0.959 33.455 32.500 -0.006 0.000 1.077 130 K HN 0.273 nan 8.250 nan 0.000 0.440 131 E N 1.662 121.818 120.200 -0.072 0.000 2.461 131 E HA -0.141 4.209 4.350 0.000 0.000 0.263 131 E C 0.266 176.820 176.600 -0.076 0.000 1.143 131 E CA 0.538 56.887 56.400 -0.086 0.000 0.994 131 E CB 0.340 30.002 29.700 -0.062 0.000 0.973 131 E HN 0.613 nan 8.360 nan 0.000 0.457 132 E N 0.046 120.187 120.200 -0.097 0.000 3.616 132 E HA -0.350 4.000 4.350 0.000 0.000 0.275 132 E C 1.015 177.578 176.600 -0.062 0.000 0.689 132 E CA 1.669 58.022 56.400 -0.079 0.000 0.942 132 E CB -0.924 28.747 29.700 -0.048 0.000 1.505 132 E HN 0.619 nan 8.360 nan 0.000 0.443 133 N N 0.421 119.099 118.700 -0.037 0.000 2.512 133 N HA -0.093 4.647 4.740 0.000 0.000 0.183 133 N C -0.391 175.132 175.510 0.021 0.000 1.073 133 N CA 0.481 53.542 53.050 0.019 0.000 0.911 133 N CB 0.213 38.735 38.487 0.058 0.000 0.964 133 N HN 0.345 nan 8.380 nan 0.000 0.447 134 E N 0.996 121.151 120.200 -0.075 0.000 2.266 134 E HA 0.272 4.622 4.350 0.000 0.000 0.277 134 E C -0.472 176.045 176.600 -0.138 0.000 1.018 134 E CA -0.396 55.938 56.400 -0.111 0.000 0.840 134 E CB 1.225 30.592 29.700 -0.555 0.000 1.082 134 E HN 0.128 nan 8.360 nan 0.000 0.395 135 R N 2.332 122.712 120.500 -0.199 0.000 2.637 135 R HA 0.611 4.951 4.340 0.000 0.000 0.291 135 R C -0.408 175.652 176.300 -0.400 0.000 0.963 135 R CA -0.849 54.969 56.100 -0.470 0.000 0.901 135 R CB 1.237 31.067 30.300 -0.783 0.000 1.160 135 R HN 0.490 nan 8.270 nan 0.000 0.457 136 I N 2.075 122.253 120.570 -0.653 0.000 2.545 136 I HA 0.440 4.610 4.170 0.000 0.000 0.292 136 I C -1.148 174.457 176.117 -0.854 0.000 1.040 136 I CA -0.718 60.327 61.300 -0.425 0.000 1.068 136 I CB 1.684 39.602 38.000 -0.137 0.000 1.251 136 I HN 0.413 nan 8.210 nan 0.000 0.424 137 F N 6.410 126.306 119.950 -0.090 0.000 2.579 137 F HA 0.546 5.073 4.527 0.000 0.000 0.325 137 F C -0.523 175.374 175.800 0.163 0.000 1.162 137 F CA -0.396 57.582 58.000 -0.036 0.000 0.946 137 F CB 1.342 40.273 39.000 -0.115 0.000 1.211 137 F HN 0.086 nan 8.300 nan 0.000 0.447 138 I N 3.731 124.573 120.570 0.453 0.000 2.441 138 I HA 0.343 4.514 4.170 0.000 0.000 0.295 138 I C -0.211 176.219 176.117 0.522 0.000 0.994 138 I CA -0.587 60.950 61.300 0.396 0.000 1.144 138 I CB 1.261 39.474 38.000 0.355 0.000 1.314 138 I HN 0.530 nan 8.210 nan 0.000 0.445 139 N N 3.661 122.595 118.700 0.390 0.000 2.667 139 N HA -0.143 4.597 4.740 0.000 0.000 0.263 139 N C -2.533 173.298 175.510 0.536 0.000 1.038 139 N CA 0.123 53.426 53.050 0.421 0.000 0.749 139 N CB -1.327 37.404 38.487 0.407 0.000 0.892 139 N HN 0.297 nan 8.380 nan 0.000 0.546 140 P HA 0.328 nan 4.420 nan 0.000 0.274 140 P C -0.208 177.411 177.300 0.532 0.000 1.246 140 P CA -0.109 63.332 63.100 0.569 0.000 0.795 140 P CB 1.081 33.133 31.700 0.586 0.000 1.006 141 S N 0.328 116.231 115.700 0.338 0.000 2.541 141 S HA 0.576 5.046 4.470 0.000 0.000 0.271 141 S C -1.145 173.437 174.600 -0.031 0.000 1.133 141 S CA -0.590 57.734 58.200 0.207 0.000 0.876 141 S CB 0.524 63.857 63.200 0.222 0.000 1.105 141 S HN 0.217 nan 8.310 nan 0.000 0.470 142 I N 3.997 124.489 120.570 -0.130 0.000 2.330 142 I HA 0.228 4.398 4.170 0.000 0.000 0.286 142 I C 1.222 177.306 176.117 -0.054 0.000 1.025 142 I CA -0.365 60.834 61.300 -0.168 0.000 1.197 142 I CB 1.535 39.397 38.000 -0.230 0.000 1.358 142 I HN 0.609 nan 8.210 nan 0.000 0.467 143 V N 2.494 122.379 119.914 -0.050 0.000 2.878 143 V HA 0.281 4.401 4.120 0.000 0.000 0.250 143 V C 0.714 176.796 176.094 -0.020 0.000 1.075 143 V CA 1.138 63.428 62.300 -0.016 0.000 1.096 143 V CB -0.073 31.745 31.823 -0.010 0.000 0.724 143 V HN 0.654 nan 8.190 nan 0.000 0.467 144 E N 0.037 120.213 120.200 -0.040 0.000 2.430 144 E HA 0.519 4.869 4.350 0.000 0.000 0.279 144 E C -1.594 174.979 176.600 -0.045 0.000 1.003 144 E CA -0.464 55.918 56.400 -0.031 0.000 0.801 144 E CB 2.446 32.131 29.700 -0.026 0.000 1.313 144 E HN 0.733 nan 8.360 nan 0.000 0.459 145 Q N -1.036 118.746 119.800 -0.031 0.000 2.418 145 Q HA 0.599 4.939 4.340 0.000 0.000 0.282 145 Q C -0.570 175.418 176.000 -0.021 0.000 1.044 145 Q CA -0.972 54.811 55.803 -0.032 0.000 0.813 145 Q CB 1.534 30.259 28.738 -0.022 0.000 1.428 145 Q HN 0.470 nan 8.270 nan 0.000 0.402 146 S N 0.627 116.315 115.700 -0.020 0.000 2.608 146 S HA 0.258 4.728 4.470 0.000 0.000 0.261 146 S C 0.791 175.386 174.600 -0.008 0.000 1.314 146 S CA -0.611 57.581 58.200 -0.014 0.000 0.992 146 S CB 0.478 63.670 63.200 -0.013 0.000 0.935 146 S HN 0.672 nan 8.310 nan 0.000 0.564 147 L N 0.616 121.836 121.223 -0.006 0.000 2.162 147 L HA 0.109 4.449 4.340 0.000 0.000 0.205 147 L C 0.501 177.369 176.870 -0.005 0.000 1.086 147 L CA 0.202 55.040 54.840 -0.004 0.000 0.778 147 L CB -0.310 41.747 42.059 -0.003 0.000 0.928 147 L HN 0.515 nan 8.230 nan 0.000 0.446 148 V N 1.634 121.545 119.914 -0.005 0.000 2.617 148 V HA -0.069 4.051 4.120 0.000 0.000 0.304 148 V C 0.204 176.295 176.094 -0.006 0.000 1.040 148 V CA 0.469 62.766 62.300 -0.005 0.000 1.149 148 V CB -0.054 31.765 31.823 -0.005 0.000 0.914 148 V HN 0.226 nan 8.190 nan 0.000 0.487 149 K N 5.196 125.592 120.400 -0.006 0.000 2.340 149 K HA 0.851 5.172 4.320 0.000 0.000 0.244 149 K C -1.322 175.273 176.600 -0.007 0.000 0.973 149 K CA -0.886 55.398 56.287 -0.006 0.000 0.828 149 K CB 2.393 34.890 32.500 -0.005 0.000 1.226 149 K HN 0.448 nan 8.250 nan 0.000 0.437 150 L N -0.261 120.957 121.223 -0.008 0.000 2.388 150 L HA 0.548 4.888 4.340 0.000 0.000 0.264 150 L C -0.627 176.238 176.870 -0.009 0.000 0.998 150 L CA -1.082 53.752 54.840 -0.009 0.000 0.817 150 L CB 1.546 43.598 42.059 -0.011 0.000 1.338 150 L HN 0.303 nan 8.230 nan 0.000 0.414 151 K N 2.837 123.231 120.400 -0.010 0.000 2.267 151 K HA 0.683 5.003 4.320 0.000 0.000 0.282 151 K C -1.154 175.440 176.600 -0.010 0.000 1.078 151 K CA -0.175 56.107 56.287 -0.010 0.000 0.903 151 K CB 0.764 33.257 32.500 -0.012 0.000 1.111 151 K HN 0.459 nan 8.250 nan 0.000 0.475 152 L N 3.632 124.851 121.223 -0.008 0.000 2.309 152 L HA 0.567 4.907 4.340 0.000 0.000 0.261 152 L C -0.160 176.709 176.870 -0.000 0.000 1.021 152 L CA -1.275 53.558 54.840 -0.011 0.000 0.823 152 L CB 1.650 43.695 42.059 -0.023 0.000 1.366 152 L HN 0.411 nan 8.230 nan 0.000 0.423 153 I N 0.750 121.318 120.570 -0.002 0.000 2.428 153 I HA 0.276 4.446 4.170 0.000 0.000 0.289 153 I C -0.163 175.956 176.117 0.004 0.000 1.019 153 I CA -0.038 61.270 61.300 0.013 0.000 1.351 153 I CB 1.042 39.046 38.000 0.007 0.000 1.412 153 I HN 0.568 nan 8.210 nan 0.000 0.513 154 E N 2.660 122.887 120.200 0.046 0.000 2.317 154 E HA 0.641 4.991 4.350 0.000 0.000 0.270 154 E C -0.388 176.193 176.600 -0.031 0.000 0.885 154 E CA -0.666 55.713 56.400 -0.034 0.000 0.760 154 E CB 2.427 32.140 29.700 0.023 0.000 1.227 154 E HN 0.744 nan 8.360 nan 0.000 0.434 155 G N 0.007 108.673 108.800 -0.223 0.000 3.075 155 G HA2 0.631 4.591 3.960 0.000 0.000 0.253 155 G HA3 0.631 4.591 3.960 0.000 0.000 0.253 155 G C -1.281 173.295 174.900 -0.540 0.000 1.353 155 G CA -0.470 44.497 45.100 -0.221 0.000 1.051 155 G HN 0.613 nan 8.290 nan 0.000 0.553 156 C N -0.785 118.326 119.300 -0.315 0.000 3.274 156 C HA 0.345 4.805 4.460 0.000 0.000 0.415 156 C C 0.574 175.574 174.990 0.016 0.000 1.009 156 C CA -0.629 58.246 59.018 -0.238 0.000 1.163 156 C CB 0.353 27.897 27.740 -0.328 0.000 1.549 156 C HN 0.554 nan 8.230 nan 0.000 0.599 157 L N 3.567 124.791 121.223 0.003 0.000 2.291 157 L HA 0.105 4.445 4.340 0.000 0.000 0.214 157 L C 2.443 179.357 176.870 0.073 0.000 1.120 157 L CA 1.672 56.526 54.840 0.024 0.000 0.799 157 L CB -0.726 41.318 42.059 -0.025 0.000 0.925 157 L HN 0.841 nan 8.230 nan 0.000 0.446 158 S N -1.415 114.372 115.700 0.145 0.000 2.522 158 S HA 0.094 4.564 4.470 0.000 0.000 0.227 158 S C 0.464 175.055 174.600 -0.015 0.000 0.986 158 S CA 0.311 58.565 58.200 0.089 0.000 0.929 158 S CB -0.134 63.173 63.200 0.178 0.000 0.769 158 S HN 0.272 nan 8.310 nan 0.000 0.529 159 F N 1.437 121.466 119.950 0.131 0.000 2.622 159 F HA 0.380 4.907 4.527 0.000 0.000 0.338 159 F C -2.741 173.131 175.800 0.121 0.000 1.334 159 F CA -2.344 55.754 58.000 0.163 0.000 1.179 159 F CB 1.017 40.177 39.000 0.267 0.000 1.471 159 F HN -0.105 nan 8.300 nan 0.000 0.576 160 P HA 0.105 nan 4.420 nan 0.000 0.269 160 P C 0.932 178.322 177.300 0.151 0.000 1.217 160 P CA 0.777 63.961 63.100 0.138 0.000 0.783 160 P CB 0.766 32.521 31.700 0.091 0.000 0.898 161 G N 0.747 109.617 108.800 0.117 0.000 2.212 161 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 161 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 161 G C 0.005 174.979 174.900 0.124 0.000 1.002 161 G CA 0.116 45.278 45.100 0.103 0.000 0.729 161 G HN 0.452 nan 8.290 nan 0.000 0.517 162 I N -0.177 120.498 120.570 0.174 0.000 2.509 162 I HA 0.557 4.727 4.170 0.000 0.000 0.293 162 I C -0.038 176.203 176.117 0.208 0.000 1.020 162 I CA -0.674 60.737 61.300 0.185 0.000 1.088 162 I CB 1.940 40.087 38.000 0.246 0.000 1.267 162 I HN 0.046 nan 8.210 nan 0.000 0.430 163 E N 3.159 123.443 120.200 0.140 0.000 2.367 163 E HA 0.804 5.155 4.350 0.000 0.000 0.273 163 E C -0.868 175.780 176.600 0.079 0.000 0.903 163 E CA -0.908 55.574 56.400 0.137 0.000 0.764 163 E CB 2.958 32.700 29.700 0.070 0.000 1.252 163 E HN 0.789 nan 8.360 nan 0.000 0.446 164 G N 1.366 110.226 108.800 0.100 0.000 2.489 164 G HA2 0.249 4.209 3.960 0.000 0.000 0.291 164 G HA3 0.249 4.209 3.960 0.000 0.000 0.291 164 G C -1.532 173.383 174.900 0.026 0.000 1.487 164 G CA -0.875 44.224 45.100 -0.002 0.000 0.795 164 G HN 0.241 nan 8.290 nan 0.000 0.513 165 K N 0.080 120.473 120.400 -0.012 0.000 2.258 165 K HA 0.571 4.891 4.320 0.000 0.000 0.284 165 K C -0.536 176.056 176.600 -0.014 0.000 1.051 165 K CA -0.346 55.938 56.287 -0.004 0.000 0.923 165 K CB 1.781 34.272 32.500 -0.015 0.000 1.046 165 K HN 0.218 nan 8.250 nan 0.000 0.474 166 V N 3.106 123.028 119.914 0.013 0.000 2.540 166 V HA 0.154 4.274 4.120 0.000 0.000 0.302 166 V C -0.391 175.705 176.094 0.003 0.000 1.035 166 V CA -0.846 61.458 62.300 0.007 0.000 0.873 166 V CB 1.685 33.542 31.823 0.056 0.000 0.992 166 V HN 0.748 nan 8.190 nan 0.000 0.428 167 E N 5.879 126.074 120.200 -0.009 0.000 2.194 167 E HA 0.501 4.851 4.350 0.000 0.000 0.284 167 E C -0.600 175.999 176.600 -0.001 0.000 1.035 167 E CA -0.467 55.929 56.400 -0.007 0.000 0.836 167 E CB 0.670 30.363 29.700 -0.012 0.000 1.070 167 E HN 0.591 nan 8.360 nan 0.000 0.401 168 R N 4.357 124.858 120.500 0.001 0.000 2.808 168 R HA 0.441 4.781 4.340 0.000 0.000 0.272 168 R C -2.563 173.738 176.300 0.001 0.000 0.995 168 R CA -2.300 53.804 56.100 0.007 0.000 0.917 168 R CB 1.614 31.923 30.300 0.015 0.000 1.217 168 R HN 0.490 nan 8.270 nan 0.000 0.471 169 P HA -0.053 nan 4.420 nan 0.000 0.269 169 P C 0.238 177.533 177.300 -0.009 0.000 1.209 169 P CA 0.152 63.250 63.100 -0.004 0.000 0.776 169 P CB 1.165 32.862 31.700 -0.004 0.000 0.876 170 S N 1.901 117.594 115.700 -0.012 0.000 2.371 170 S HA -0.012 4.458 4.470 0.000 0.000 0.224 170 S C 0.850 175.440 174.600 -0.017 0.000 1.029 170 S CA 0.666 58.858 58.200 -0.013 0.000 0.978 170 S CB -0.386 62.809 63.200 -0.010 0.000 0.833 170 S HN 0.380 nan 8.310 nan 0.000 0.466 171 I N 1.714 122.271 120.570 -0.022 0.000 2.530 171 I HA 0.432 4.602 4.170 0.000 0.000 0.297 171 I C -1.042 175.042 176.117 -0.056 0.000 1.011 171 I CA -0.795 60.485 61.300 -0.033 0.000 1.107 171 I CB 2.275 40.261 38.000 -0.024 0.000 1.285 171 I HN 0.072 nan 8.210 nan 0.000 0.436 172 V N 1.814 121.670 119.914 -0.098 0.000 2.680 172 V HA 0.686 4.807 4.120 0.000 0.000 0.309 172 V C -0.327 175.664 176.094 -0.172 0.000 1.052 172 V CA -0.666 61.544 62.300 -0.152 0.000 0.908 172 V CB 1.582 33.256 31.823 -0.249 0.000 1.001 172 V HN 0.669 nan 8.190 nan 0.000 0.431 173 S N 3.671 119.284 115.700 -0.146 0.000 2.437 173 S HA 0.871 5.341 4.470 0.000 0.000 0.305 173 S C -0.516 173.994 174.600 -0.150 0.000 1.109 173 S CA -0.522 57.607 58.200 -0.117 0.000 1.099 173 S CB 0.404 63.565 63.200 -0.065 0.000 1.004 173 S HN 0.966 nan 8.310 nan 0.000 0.475 174 I N 1.616 122.103 120.570 -0.139 0.000 3.264 174 I HA 0.886 5.056 4.170 0.000 0.000 0.315 174 I C -0.687 175.456 176.117 0.043 0.000 1.154 174 I CA -0.970 60.256 61.300 -0.122 0.000 0.962 174 I CB 2.256 40.043 38.000 -0.355 0.000 1.265 174 I HN 0.533 nan 8.210 nan 0.000 0.463 175 S N 1.405 117.179 115.700 0.125 0.000 2.548 175 S HA 0.846 5.316 4.470 0.000 0.000 0.276 175 S C -1.134 173.638 174.600 0.285 0.000 1.129 175 S CA -0.470 57.805 58.200 0.125 0.000 0.931 175 S CB 1.433 64.639 63.200 0.010 0.000 1.068 175 S HN 1.166 nan 8.310 nan 0.000 0.480 176 Y N 0.051 120.380 120.300 0.048 0.000 2.900 176 Y HA 0.824 5.374 4.550 0.000 0.000 0.318 176 Y C -2.119 173.730 175.900 -0.086 0.000 1.457 176 Y CA -1.768 56.418 58.100 0.144 0.000 1.082 176 Y CB 0.404 39.095 38.460 0.384 0.000 1.419 176 Y HN 0.615 nan 8.280 nan 0.000 0.459 177 Y N 0.926 121.433 120.300 0.345 0.000 2.499 177 Y HA 0.437 4.987 4.550 0.000 0.000 0.347 177 Y C -0.400 175.674 175.900 0.289 0.000 0.987 177 Y CA -0.996 57.224 58.100 0.200 0.000 1.044 177 Y CB 1.573 40.164 38.460 0.218 0.000 1.245 177 Y HN 0.732 nan 8.280 nan 0.000 0.461 178 D N 0.382 120.957 120.400 0.292 0.000 2.478 178 D HA 0.071 4.711 4.640 0.000 0.000 0.269 178 D C 0.997 177.448 176.300 0.250 0.000 1.232 178 D CA -0.445 53.673 54.000 0.196 0.000 1.059 178 D CB 0.610 41.468 40.800 0.095 0.000 1.104 178 D HN 0.497 nan 8.370 nan 0.000 0.566 179 I N -0.562 120.111 120.570 0.171 0.000 2.657 179 I HA -0.235 3.935 4.170 0.000 0.000 0.261 179 I C 0.377 176.624 176.117 0.217 0.000 1.212 179 I CA 1.390 62.798 61.300 0.180 0.000 1.453 179 I CB -0.514 37.550 38.000 0.106 0.000 1.092 179 I HN 0.395 nan 8.210 nan 0.000 0.452 180 N N -0.411 118.363 118.700 0.124 0.000 2.171 180 N HA 0.373 5.113 4.740 0.000 0.000 0.212 180 N C 0.887 176.123 175.510 -0.456 0.000 1.184 180 N CA 0.528 53.549 53.050 -0.047 0.000 0.888 180 N CB 1.177 39.611 38.487 -0.089 0.000 1.038 180 N HN 0.206 nan 8.380 nan 0.000 0.517 181 G N -0.260 108.240 108.800 -0.500 0.000 2.154 181 G HA2 -0.244 3.716 3.960 0.000 0.000 0.186 181 G HA3 -0.244 3.716 3.960 0.000 0.000 0.186 181 G C -0.907 173.716 174.900 -0.461 0.000 1.000 181 G CA -0.595 43.836 45.100 -1.115 0.000 0.664 181 G HN 0.211 nan 8.290 nan 0.000 0.513 182 Y N 0.880 121.193 120.300 0.021 0.000 2.327 182 Y HA 0.570 5.120 4.550 0.000 0.000 0.336 182 Y C 0.942 176.876 175.900 0.057 0.000 1.035 182 Y CA -1.039 57.092 58.100 0.051 0.000 1.165 182 Y CB 1.017 39.491 38.460 0.023 0.000 1.181 182 Y HN 0.177 nan 8.280 nan 0.000 0.494 183 K N 3.266 123.682 120.400 0.026 0.000 2.469 183 K HA 0.064 4.384 4.320 0.000 0.000 0.274 183 K C -0.664 175.751 176.600 -0.308 0.000 0.983 183 K CA 0.329 56.348 56.287 -0.446 0.000 0.974 183 K CB 0.274 32.523 32.500 -0.419 0.000 0.913 183 K HN 0.730 nan 8.250 nan 0.000 0.493 184 H N 2.128 120.805 119.070 -0.655 0.000 2.894 184 H HA 0.430 4.986 4.556 0.000 0.000 0.368 184 H C -1.250 173.815 175.328 -0.440 0.000 1.181 184 H CA -1.056 54.654 56.048 -0.565 0.000 1.146 184 H CB 1.525 30.799 29.762 -0.813 0.000 1.839 184 H HN 0.204 nan 8.280 nan 0.000 0.557 185 L N 1.796 122.964 121.223 -0.093 0.000 2.385 185 L HA 0.406 4.746 4.340 0.000 0.000 0.273 185 L C -0.528 176.390 176.870 0.081 0.000 0.990 185 L CA -0.248 54.581 54.840 -0.018 0.000 0.821 185 L CB 1.706 43.735 42.059 -0.051 0.000 1.279 185 L HN 0.518 nan 8.230 nan 0.000 0.412 186 K N 2.767 123.244 120.400 0.127 0.000 2.532 186 K HA 0.667 4.987 4.320 0.000 0.000 0.265 186 K C -1.579 175.040 176.600 0.032 0.000 0.948 186 K CA -0.700 55.665 56.287 0.130 0.000 0.842 186 K CB 2.148 34.816 32.500 0.279 0.000 1.392 186 K HN 0.311 nan 8.250 nan 0.000 0.436 187 I N 4.391 124.972 120.570 0.018 0.000 2.330 187 I HA 0.310 4.480 4.170 0.000 0.000 0.289 187 I C -0.489 175.617 176.117 -0.019 0.000 1.001 187 I CA -0.496 60.791 61.300 -0.022 0.000 1.193 187 I CB 0.949 38.944 38.000 -0.008 0.000 1.345 187 I HN 0.485 nan 8.210 nan 0.000 0.461 188 L N 6.817 127.999 121.223 -0.069 0.000 2.309 188 L HA 0.486 4.826 4.340 0.000 0.000 0.282 188 L C 0.329 177.202 176.870 0.006 0.000 1.036 188 L CA -0.658 54.171 54.840 -0.018 0.000 0.806 188 L CB 1.184 43.199 42.059 -0.075 0.000 1.220 188 L HN 0.441 nan 8.230 nan 0.000 0.429 189 K N 1.539 121.984 120.400 0.075 0.000 2.267 189 K HA 0.554 4.874 4.320 0.000 0.000 0.246 189 K C 0.554 177.196 176.600 0.070 0.000 0.954 189 K CA -0.185 56.138 56.287 0.060 0.000 0.824 189 K CB 2.091 34.631 32.500 0.067 0.000 1.167 189 K HN 0.724 nan 8.250 nan 0.000 0.431 190 G N 2.455 111.269 108.800 0.022 0.000 2.700 190 G HA2 -0.387 3.573 3.960 0.000 0.000 0.350 190 G HA3 -0.387 3.573 3.960 0.000 0.000 0.350 190 G C 1.145 176.010 174.900 -0.060 0.000 1.250 190 G CA 1.118 46.212 45.100 -0.010 0.000 0.978 190 G HN 0.689 nan 8.290 nan 0.000 0.551 191 I N -0.007 120.490 120.570 -0.122 0.000 2.208 191 I HA -0.189 3.981 4.170 0.000 0.000 0.245 191 I C 2.477 178.392 176.117 -0.337 0.000 1.097 191 I CA 2.154 63.301 61.300 -0.255 0.000 1.363 191 I CB -0.925 36.872 38.000 -0.338 0.000 1.051 191 I HN 0.427 nan 8.210 nan 0.000 0.413 192 H N 0.625 119.659 119.070 -0.060 0.000 2.423 192 H HA -0.087 4.469 4.556 0.000 0.000 0.297 192 H C 2.656 177.876 175.328 -0.181 0.000 1.075 192 H CA 1.787 57.805 56.048 -0.051 0.000 1.342 192 H CB -0.086 29.856 29.762 0.300 0.000 1.395 192 H HN 0.389 nan 8.280 nan 0.000 0.530 193 S N 0.485 116.190 115.700 0.009 0.000 2.406 193 S HA -0.117 4.354 4.470 0.000 0.000 0.228 193 S C 2.266 176.832 174.600 -0.056 0.000 1.020 193 S CA 0.640 58.820 58.200 -0.034 0.000 0.965 193 S CB 0.204 63.388 63.200 -0.027 0.000 0.798 193 S HN 0.109 nan 8.310 nan 0.000 0.488 194 R N 1.759 122.186 120.500 -0.121 0.000 2.064 194 R HA 0.116 4.456 4.340 0.000 0.000 0.228 194 R C 2.174 178.350 176.300 -0.207 0.000 1.144 194 R CA 1.843 57.863 56.100 -0.133 0.000 0.932 194 R CB -1.288 28.920 30.300 -0.153 0.000 0.833 194 R HN 0.451 nan 8.270 nan 0.000 0.429 195 I N 0.768 121.080 120.570 -0.429 0.000 2.194 195 I HA -0.277 3.893 4.170 0.000 0.000 0.246 195 I C 2.314 178.142 176.117 -0.481 0.000 1.093 195 I CA 1.235 62.178 61.300 -0.594 0.000 1.355 195 I CB -1.324 35.984 38.000 -1.153 0.000 1.046 195 I HN 0.116 nan 8.210 nan 0.000 0.413 196 F N 1.983 121.518 119.950 -0.691 0.000 2.069 196 F HA -0.253 4.274 4.527 0.000 0.000 0.298 196 F C 2.694 178.447 175.800 -0.078 0.000 1.113 196 F CA 1.855 59.633 58.000 -0.371 0.000 1.214 196 F CB -0.453 38.375 39.000 -0.286 0.000 0.978 196 F HN 0.096 nan 8.300 nan 0.000 0.474 197 Q N -1.286 118.613 119.800 0.164 0.000 2.167 197 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 197 Q C 2.063 178.098 176.000 0.059 0.000 0.970 197 Q CA 1.640 57.541 55.803 0.165 0.000 0.855 197 Q CB -0.447 28.388 28.738 0.162 0.000 0.911 197 Q HN 0.667 nan 8.270 nan 0.000 0.438 198 H N 0.871 119.893 119.070 -0.080 0.000 2.293 198 H HA -0.113 4.443 4.556 0.000 0.000 0.300 198 H C 1.712 177.018 175.328 -0.038 0.000 1.082 198 H CA 1.683 57.676 56.048 -0.092 0.000 1.308 198 H CB 0.375 30.045 29.762 -0.154 0.000 1.375 198 H HN 0.101 nan 8.280 nan 0.000 0.495 199 E N -0.266 119.995 120.200 0.102 0.000 2.274 199 E HA -0.129 4.221 4.350 0.000 0.000 0.194 199 E C 1.927 178.516 176.600 -0.019 0.000 0.996 199 E CA 0.391 56.858 56.400 0.111 0.000 0.840 199 E CB -0.321 29.404 29.700 0.041 0.000 0.772 199 E HN 0.509 nan 8.360 nan 0.000 0.491 200 F N 2.463 122.215 119.950 -0.328 0.000 2.206 200 F HA -0.093 4.434 4.527 0.000 0.000 0.298 200 F C 1.526 177.232 175.800 -0.157 0.000 1.090 200 F CA 1.082 58.881 58.000 -0.335 0.000 1.323 200 F CB 0.129 38.829 39.000 -0.501 0.000 1.028 200 F HN -0.160 nan 8.300 nan 0.000 0.492 201 D N -0.596 119.705 120.400 -0.166 0.000 2.149 201 D HA -0.210 4.430 4.640 0.000 0.000 0.198 201 D C 2.259 178.376 176.300 -0.306 0.000 0.990 201 D CA 1.413 55.254 54.000 -0.265 0.000 0.839 201 D CB -0.598 40.041 40.800 -0.268 0.000 0.948 201 D HN 0.411 nan 8.370 nan 0.000 0.460 202 H N 0.272 119.204 119.070 -0.230 0.000 2.353 202 H HA -0.066 4.490 4.556 0.000 0.000 0.298 202 H C 2.174 177.393 175.328 -0.182 0.000 1.103 202 H CA 0.797 56.744 56.048 -0.169 0.000 1.293 202 H CB -0.209 29.479 29.762 -0.122 0.000 1.372 202 H HN 0.224 nan 8.280 nan 0.000 0.501 203 L N 0.506 121.644 121.223 -0.142 0.000 2.549 203 L HA -0.096 4.244 4.340 0.000 0.000 0.229 203 L C 0.950 177.690 176.870 -0.216 0.000 1.158 203 L CA 0.576 55.308 54.840 -0.180 0.000 0.842 203 L CB -0.216 41.701 42.059 -0.236 0.000 0.952 203 L HN 0.161 nan 8.230 nan 0.000 0.452 204 N N 0.153 118.698 118.700 -0.257 0.000 2.204 204 N HA 0.127 4.867 4.740 0.000 0.000 0.219 204 N C 1.172 176.604 175.510 -0.129 0.000 1.151 204 N CA 0.738 53.662 53.050 -0.210 0.000 0.867 204 N CB 1.136 39.461 38.487 -0.270 0.000 1.043 204 N HN 0.265 nan 8.380 nan 0.000 0.516 205 G N 0.891 109.628 108.800 -0.104 0.000 2.249 205 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 205 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 205 G C -0.116 174.730 174.900 -0.090 0.000 1.036 205 G CA 0.651 45.710 45.100 -0.068 0.000 0.824 205 G HN 0.268 nan 8.290 nan 0.000 0.504 206 T N 0.975 115.437 114.554 -0.153 0.000 2.771 206 T HA 0.615 4.965 4.350 0.000 0.000 0.281 206 T C -0.028 174.519 174.700 -0.255 0.000 0.982 206 T CA -0.565 61.437 62.100 -0.164 0.000 0.978 206 T CB 1.623 70.397 68.868 -0.157 0.000 0.930 206 T HN 0.139 nan 8.240 nan 0.000 0.447 207 L N 3.894 125.009 121.223 -0.179 0.000 2.344 207 L HA 0.463 4.803 4.340 0.000 0.000 0.272 207 L C 1.168 177.927 176.870 -0.185 0.000 1.035 207 L CA -1.041 53.689 54.840 -0.183 0.000 0.807 207 L CB 0.608 42.687 42.059 0.033 0.000 1.237 207 L HN 0.702 nan 8.230 nan 0.000 0.442 208 F N 1.722 121.376 119.950 -0.493 0.000 2.365 208 F HA -0.075 4.452 4.527 0.000 0.000 0.300 208 F C 1.752 177.341 175.800 -0.351 0.000 1.090 208 F CA 0.898 58.664 58.000 -0.390 0.000 1.408 208 F CB -1.338 37.488 39.000 -0.289 0.000 1.060 208 F HN 0.471 nan 8.300 nan 0.000 0.534 209 I N -1.099 118.930 120.570 -0.902 0.000 2.567 209 I HA -0.186 3.984 4.170 0.000 0.000 0.257 209 I C 1.330 177.203 176.117 -0.406 0.000 1.184 209 I CA 1.590 62.419 61.300 -0.785 0.000 1.451 209 I CB -0.795 36.763 38.000 -0.737 0.000 1.089 209 I HN -0.059 nan 8.210 nan 0.000 0.441 210 D N 1.789 122.020 120.400 -0.281 0.000 2.178 210 D HA -0.020 4.620 4.640 0.000 0.000 0.202 210 D C 0.988 177.198 176.300 -0.150 0.000 0.974 210 D CA 1.150 55.048 54.000 -0.171 0.000 0.841 210 D CB 0.006 40.733 40.800 -0.122 0.000 0.953 210 D HN 0.537 nan 8.370 nan 0.000 0.478 214 Q N 0.585 120.348 119.800 -0.063 0.000 2.234 214 Q HA -0.108 4.232 4.340 0.000 0.000 0.206 214 Q C 1.843 177.811 176.000 -0.053 0.000 0.980 214 Q CA 1.795 57.563 55.803 -0.058 0.000 0.869 214 Q CB -0.150 28.562 28.738 -0.044 0.000 0.912 214 Q HN 0.682 nan 8.270 nan 0.000 0.436 215 V N 0.923 120.808 119.914 -0.048 0.000 2.270 215 V HA -0.223 3.897 4.120 0.000 0.000 0.245 215 V C 1.601 177.665 176.094 -0.050 0.000 1.043 215 V CA 2.046 64.322 62.300 -0.041 0.000 1.014 215 V CB -0.417 31.387 31.823 -0.033 0.000 0.645 215 V HN 0.322 nan 8.190 nan 0.000 0.447 216 D N -0.626 119.737 120.400 -0.063 0.000 2.312 216 D HA -0.085 4.555 4.640 0.000 0.000 0.211 216 D C 2.170 178.407 176.300 -0.104 0.000 0.964 216 D CA 0.623 54.577 54.000 -0.077 0.000 0.877 216 D CB -0.067 40.682 40.800 -0.084 0.000 0.924 216 D HN 0.171 nan 8.370 nan 0.000 0.515 217 K N 0.858 121.193 120.400 -0.108 0.000 2.116 217 K HA -0.056 4.264 4.320 0.000 0.000 0.203 217 K C 1.902 178.452 176.600 -0.084 0.000 1.052 217 K CA 0.612 56.824 56.287 -0.125 0.000 0.952 217 K CB 0.056 32.482 32.500 -0.124 0.000 0.729 217 K HN 0.186 nan 8.250 nan 0.000 0.446 218 K N 0.820 121.185 120.400 -0.059 0.000 2.031 218 K HA -0.070 4.250 4.320 0.000 0.000 0.205 218 K C 1.856 178.438 176.600 -0.031 0.000 1.049 218 K CA 1.158 57.422 56.287 -0.038 0.000 0.939 218 K CB -0.123 32.360 32.500 -0.029 0.000 0.717 218 K HN -0.223 nan 8.250 nan 0.000 0.438 219 K N 1.000 121.379 120.400 -0.034 0.000 2.589 219 K HA -0.092 4.228 4.320 0.000 0.000 0.195 219 K C 0.922 177.510 176.600 -0.021 0.000 1.042 219 K CA 0.882 57.154 56.287 -0.024 0.000 0.940 219 K CB 0.107 32.591 32.500 -0.027 0.000 0.776 219 K HN 0.229 nan 8.250 nan 0.000 0.487 220 V N -0.408 119.487 119.914 -0.031 0.000 3.382 220 V HA 0.082 4.203 4.120 0.000 0.000 0.296 220 V C 1.786 177.876 176.094 -0.006 0.000 1.529 220 V CA -0.189 62.097 62.300 -0.024 0.000 1.048 220 V CB -0.058 31.726 31.823 -0.066 0.000 0.878 220 V HN 0.194 nan 8.190 nan 0.000 0.442 221 R N 1.336 121.833 120.500 -0.005 0.000 2.115 221 R HA -0.172 4.168 4.340 0.000 0.000 0.239 221 R C -0.383 175.941 176.300 0.039 0.000 1.133 221 R CA 2.689 58.797 56.100 0.014 0.000 0.935 221 R CB -1.450 28.855 30.300 0.009 0.000 0.853 221 R HN 0.451 nan 8.270 nan 0.000 0.433 222 P HA -0.179 nan 4.420 nan 0.000 0.216 222 P C 0.647 177.983 177.300 0.059 0.000 1.153 222 P CA 1.762 64.886 63.100 0.041 0.000 0.858 222 P CB -0.018 31.701 31.700 0.031 0.000 0.789 223 K N -1.264 119.176 120.400 0.066 0.000 2.057 223 K HA -0.068 4.252 4.320 0.000 0.000 0.206 223 K C 1.916 178.596 176.600 0.134 0.000 1.050 223 K CA 0.940 57.281 56.287 0.090 0.000 0.935 223 K CB -0.812 31.742 32.500 0.090 0.000 0.715 223 K HN -0.007 nan 8.250 nan 0.000 0.439 224 L N 1.789 123.101 121.223 0.148 0.000 2.046 224 L HA -0.169 4.171 4.340 0.000 0.000 0.208 224 L C 1.712 178.722 176.870 0.233 0.000 1.077 224 L CA 1.671 56.659 54.840 0.248 0.000 0.747 224 L CB -0.976 41.197 42.059 0.190 0.000 0.896 224 L HN 0.235 nan 8.230 nan 0.000 0.432 225 N N -0.649 118.135 118.700 0.139 0.000 2.188 225 N HA -0.170 4.570 4.740 0.000 0.000 0.184 225 N C 1.793 177.349 175.510 0.077 0.000 1.018 225 N CA 0.663 53.772 53.050 0.097 0.000 0.858 225 N CB -0.048 38.479 38.487 0.067 0.000 0.989 225 N HN 0.222 nan 8.380 nan 0.000 0.426 226 E N 0.849 121.096 120.200 0.078 0.000 2.097 226 E HA -0.116 4.234 4.350 0.000 0.000 0.196 226 E C 1.807 178.446 176.600 0.066 0.000 1.000 226 E CA 0.681 57.120 56.400 0.064 0.000 0.804 226 E CB -0.314 29.426 29.700 0.066 0.000 0.740 226 E HN 0.154 nan 8.360 nan 0.000 0.454 227 L N -0.007 121.273 121.223 0.094 0.000 2.109 227 L HA -0.028 4.312 4.340 0.000 0.000 0.207 227 L C 2.299 179.176 176.870 0.012 0.000 1.086 227 L CA 1.125 56.010 54.840 0.074 0.000 0.760 227 L CB -0.655 41.496 42.059 0.153 0.000 0.910 227 L HN 0.172 nan 8.230 nan 0.000 0.437 228 I N -1.082 119.487 120.570 -0.002 0.000 2.286 228 I HA -0.306 3.864 4.170 0.000 0.000 0.248 228 I C 2.687 178.816 176.117 0.021 0.000 1.115 228 I CA 0.978 62.244 61.300 -0.056 0.000 1.392 228 I CB -0.229 37.745 38.000 -0.043 0.000 1.065 228 I HN 0.201 nan 8.210 nan 0.000 0.418 229 R N 1.252 121.769 120.500 0.029 0.000 2.073 229 R HA -0.191 4.149 4.340 0.000 0.000 0.234 229 R C 1.823 178.134 176.300 0.018 0.000 1.134 229 R CA 1.970 58.084 56.100 0.024 0.000 0.952 229 R CB -0.242 30.072 30.300 0.024 0.000 0.850 229 R HN 0.231 nan 8.270 nan 0.000 0.433 230 D N -0.738 119.678 120.400 0.025 0.000 2.123 230 D HA -0.216 4.424 4.640 0.000 0.000 0.196 230 D C 1.528 177.831 176.300 0.004 0.000 0.992 230 D CA 1.330 55.338 54.000 0.013 0.000 0.833 230 D CB -0.360 40.455 40.800 0.025 0.000 0.954 230 D HN 0.354 nan 8.370 nan 0.000 0.455 231 Y N 1.171 121.411 120.300 -0.101 0.000 2.293 231 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 231 Y C 1.793 177.613 175.900 -0.134 0.000 1.137 231 Y CA 1.137 59.156 58.100 -0.134 0.000 1.202 231 Y CB 0.284 38.642 38.460 -0.169 0.000 0.990 231 Y HN -0.224 nan 8.280 nan 0.000 0.537 232 K N 0.307 120.659 120.400 -0.081 0.000 2.439 232 K HA 0.076 4.396 4.320 0.000 0.000 0.197 232 K C 1.126 177.631 176.600 -0.159 0.000 1.041 232 K CA 0.773 56.989 56.287 -0.118 0.000 0.970 232 K CB -0.196 32.297 32.500 -0.012 0.000 0.773 232 K HN 0.292 nan 8.250 nan 0.000 0.479 233 A N 1.165 123.892 122.820 -0.154 0.000 2.728 233 A HA 0.080 4.401 4.320 0.000 0.000 0.258 233 A C 1.255 178.691 177.584 -0.246 0.000 1.454 233 A CA 0.306 52.253 52.037 -0.150 0.000 1.146 233 A CB -0.279 18.667 19.000 -0.090 0.000 0.985 233 A HN 0.057 nan 8.150 nan 0.000 0.603 234 T N -1.243 113.053 114.554 -0.431 0.000 3.085 234 T HA 0.104 4.454 4.350 0.000 0.000 0.241 234 T C 0.671 175.017 174.700 -0.590 0.000 0.988 234 T CA 0.697 62.428 62.100 -0.615 0.000 1.117 234 T CB -0.072 68.125 68.868 -1.119 0.000 0.978 234 T HN 0.731 nan 8.240 nan 0.000 0.454 235 H N 1.211 120.141 119.070 -0.233 0.000 2.539 235 H HA 0.388 4.944 4.556 0.000 0.000 0.293 235 H C 0.486 175.752 175.328 -0.104 0.000 1.156 235 H CA -0.353 55.609 56.048 -0.142 0.000 1.012 235 H CB 0.061 29.747 29.762 -0.126 0.000 1.600 235 H HN 0.129 nan 8.280 nan 0.000 0.538 236 S N 0.978 116.644 115.700 -0.058 0.000 3.455 236 S HA -0.019 4.451 4.470 0.000 0.000 0.288 236 S C 0.980 175.568 174.600 -0.020 0.000 1.231 236 S CA -0.566 57.609 58.200 -0.041 0.000 1.031 236 S CB 0.257 63.420 63.200 -0.063 0.000 1.570 236 S HN 0.417 nan 8.310 nan 0.000 0.519 237 E N 2.110 122.308 120.200 -0.003 0.000 2.338 237 E HA -0.043 4.307 4.350 0.000 0.000 0.197 237 E C 0.692 177.287 176.600 -0.008 0.000 1.007 237 E CA 0.744 57.142 56.400 -0.004 0.000 0.849 237 E CB 0.020 29.720 29.700 -0.001 0.000 0.774 237 E HN 0.935 nan 8.360 nan 0.000 0.506 238 E N 0.516 120.709 120.200 -0.010 0.000 2.410 238 E HA 0.324 4.674 4.350 0.000 0.000 0.269 238 E C -2.539 174.054 176.600 -0.013 0.000 0.937 238 E CA -2.285 54.109 56.400 -0.010 0.000 0.793 238 E CB 1.016 30.711 29.700 -0.007 0.000 1.314 238 E HN -0.213 nan 8.360 nan 0.000 0.447 239 P HA 0.183 nan 4.420 nan 0.000 0.214 239 P C -0.154 177.141 177.300 -0.008 0.000 1.807 239 P CA -0.306 62.788 63.100 -0.011 0.000 0.921 239 P CB -0.189 31.506 31.700 -0.008 0.000 1.835 240 L N 0.000 121.218 121.223 -0.009 0.000 2.949 240 L HA 0.000 4.340 4.340 0.000 0.000 0.249 240 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 240 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502