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 2fp1_1_B DATA FIRST_RESID 36 DATA SEQUENCE TSQLAELVDA AAERLEVADP VAAFKWRAQL PIEDSGRVEQ QLAKLGEDAR DATA SEQUENCE SQHIDPDYVT RVFDDQIRAT EAIEYSRFSD WKLNPASAPP EPPDLSASRS DATA SEQUENCE AIDSLNNRML SQIWSHWSLL SAPScAAQLD RAKRDIVRSR HLDSLYQRAL DATA SEQUENCE TTATQSYcQA LPPA 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 36 T HA 0.000 nan 4.350 nan 0.000 0.228 36 T C 0.000 174.705 174.700 0.009 0.000 1.109 36 T CA 0.000 62.103 62.100 0.006 0.000 1.349 36 T CB 0.000 68.874 68.868 0.010 0.000 0.612 37 S N 1.375 117.077 115.700 0.004 0.000 2.558 37 S HA 0.136 4.738 4.470 0.220 0.000 0.288 37 S C 1.302 175.909 174.600 0.012 0.000 1.318 37 S CA -0.010 58.193 58.200 0.005 0.000 1.056 37 S CB 0.578 63.777 63.200 -0.003 0.000 0.853 37 S HN 0.615 nan 8.310 nan 0.000 0.505 38 Q N 3.072 122.887 119.800 0.025 0.000 2.436 38 Q HA 0.067 4.539 4.340 0.220 0.000 0.209 38 Q C 1.069 177.065 176.000 -0.008 0.000 0.965 38 Q CA 0.850 56.689 55.803 0.060 0.000 0.910 38 Q CB -0.073 28.719 28.738 0.090 0.000 0.980 38 Q HN 0.704 nan 8.270 nan 0.000 0.491 39 L N -0.521 120.668 121.223 -0.057 0.000 2.700 39 L HA 0.208 4.680 4.340 0.220 0.000 0.234 39 L C 1.917 178.724 176.870 -0.104 0.000 1.156 39 L CA -0.082 54.671 54.840 -0.145 0.000 0.946 39 L CB -0.206 41.829 42.059 -0.041 0.000 1.216 39 L HN 0.005 nan 8.230 nan 0.000 0.493 40 A N 0.896 123.678 122.820 -0.063 0.000 1.917 40 A HA -0.241 4.211 4.320 0.220 0.000 0.219 40 A C 2.089 179.650 177.584 -0.038 0.000 1.182 40 A CA 1.917 53.934 52.037 -0.032 0.000 0.633 40 A CB -0.183 18.810 19.000 -0.012 0.000 0.819 40 A HN 0.417 nan 8.150 nan 0.000 0.448 41 E N -0.154 120.002 120.200 -0.073 0.000 2.077 41 E HA -0.097 4.385 4.350 0.220 0.000 0.193 41 E C 1.938 178.514 176.600 -0.040 0.000 0.989 41 E CA 0.998 57.374 56.400 -0.039 0.000 0.800 41 E CB -0.276 29.421 29.700 -0.004 0.000 0.746 41 E HN 0.581 nan 8.360 nan 0.000 0.452 42 L N 0.212 121.370 121.223 -0.108 0.000 2.109 42 L HA -0.106 4.366 4.340 0.220 0.000 0.207 42 L C 2.061 178.989 176.870 0.095 0.000 1.086 42 L CA 0.793 55.604 54.840 -0.048 0.000 0.760 42 L CB 0.001 41.949 42.059 -0.185 0.000 0.910 42 L HN 0.116 nan 8.230 nan 0.000 0.437 43 V N -0.468 119.504 119.914 0.097 0.000 2.453 43 V HA -0.283 3.969 4.120 0.220 0.000 0.247 43 V C 2.024 178.148 176.094 0.051 0.000 1.048 43 V CA 1.936 64.293 62.300 0.096 0.000 1.049 43 V CB -0.398 31.453 31.823 0.048 0.000 0.672 43 V HN 0.459 nan 8.190 nan 0.000 0.457 44 D N 0.400 120.820 120.400 0.033 0.000 2.117 44 D HA -0.154 4.618 4.640 0.220 0.000 0.197 44 D C 2.138 178.465 176.300 0.046 0.000 0.987 44 D CA 1.484 55.503 54.000 0.031 0.000 0.829 44 D CB -0.111 40.702 40.800 0.022 0.000 0.961 44 D HN 0.377 nan 8.370 nan 0.000 0.460 45 A N 0.346 123.198 122.820 0.053 0.000 1.933 45 A HA 0.027 4.479 4.320 0.220 0.000 0.218 45 A C 2.329 179.956 177.584 0.073 0.000 1.175 45 A CA 2.012 54.088 52.037 0.066 0.000 0.628 45 A CB -0.989 18.053 19.000 0.070 0.000 0.814 45 A HN 0.305 nan 8.150 nan 0.000 0.444 46 A N 0.027 122.894 122.820 0.079 0.000 1.883 46 A HA 0.105 4.556 4.320 0.220 0.000 0.217 46 A C 2.533 180.151 177.584 0.056 0.000 1.186 46 A CA 2.308 54.383 52.037 0.063 0.000 0.624 46 A CB -1.114 17.919 19.000 0.054 0.000 0.822 46 A HN 1.089 nan 8.150 nan 0.000 0.444 47 A N -0.660 122.195 122.820 0.058 0.000 1.902 47 A HA -0.148 4.304 4.320 0.220 0.000 0.217 47 A C 1.952 179.590 177.584 0.089 0.000 1.181 47 A CA 1.698 53.782 52.037 0.079 0.000 0.623 47 A CB -0.448 18.588 19.000 0.059 0.000 0.818 47 A HN 0.475 nan 8.150 nan 0.000 0.443 48 E N -0.391 119.852 120.200 0.071 0.000 2.077 48 E HA -0.187 4.295 4.350 0.220 0.000 0.193 48 E C 2.174 178.823 176.600 0.083 0.000 0.989 48 E CA 1.030 57.472 56.400 0.070 0.000 0.800 48 E CB -0.320 29.416 29.700 0.061 0.000 0.746 48 E HN 0.627 nan 8.360 nan 0.000 0.452 49 R N 0.412 120.962 120.500 0.084 0.000 2.092 49 R HA -0.014 4.458 4.340 0.220 0.000 0.231 49 R C 2.588 178.939 176.300 0.085 0.000 1.119 49 R CA 0.566 56.718 56.100 0.085 0.000 0.970 49 R CB -0.154 30.202 30.300 0.093 0.000 0.864 49 R HN 0.136 nan 8.270 nan 0.000 0.440 50 L N 0.468 121.746 121.223 0.092 0.000 2.127 50 L HA -0.181 4.290 4.340 0.220 0.000 0.211 50 L C 2.025 179.024 176.870 0.215 0.000 1.089 50 L CA 1.424 56.329 54.840 0.108 0.000 0.757 50 L CB -0.423 41.706 42.059 0.117 0.000 0.899 50 L HN 0.272 nan 8.230 nan 0.000 0.434 51 E N -0.217 120.109 120.200 0.210 0.000 2.160 51 E HA -0.187 4.295 4.350 0.220 0.000 0.195 51 E C 2.021 178.711 176.600 0.149 0.000 0.991 51 E CA 1.237 57.748 56.400 0.186 0.000 0.810 51 E CB -0.038 29.721 29.700 0.099 0.000 0.742 51 E HN 0.355 nan 8.360 nan 0.000 0.466 52 V N 0.623 120.606 119.914 0.115 0.000 3.380 52 V HA -0.077 4.175 4.120 0.220 0.000 0.268 52 V C 2.053 178.205 176.094 0.095 0.000 1.168 52 V CA 1.085 63.440 62.300 0.093 0.000 1.156 52 V CB -0.451 31.413 31.823 0.068 0.000 0.785 52 V HN 0.261 nan 8.190 nan 0.000 0.487 53 A N 0.623 123.501 122.820 0.097 0.000 1.930 53 A HA -0.256 4.195 4.320 0.220 0.000 0.217 53 A C 2.018 179.675 177.584 0.123 0.000 1.175 53 A CA 2.048 54.125 52.037 0.067 0.000 0.627 53 A CB -0.483 18.517 19.000 0.000 0.000 0.815 53 A HN 0.556 nan 8.150 nan 0.000 0.443 54 D N -0.565 119.939 120.400 0.173 0.000 2.084 54 D HA -0.091 4.681 4.640 0.220 0.000 0.196 54 D C -0.544 175.923 176.300 0.278 0.000 0.985 54 D CA 1.552 55.694 54.000 0.235 0.000 0.826 54 D CB -0.347 40.596 40.800 0.238 0.000 0.978 54 D HN 0.321 nan 8.370 nan 0.000 0.456 55 P HA -0.100 nan 4.420 nan 0.000 0.220 55 P C 1.572 179.012 177.300 0.233 0.000 1.148 55 P CA 0.757 63.980 63.100 0.205 0.000 0.803 55 P CB 0.115 31.898 31.700 0.139 0.000 0.782 56 V N 1.085 121.113 119.914 0.190 0.000 2.295 56 V HA -0.225 4.027 4.120 0.220 0.000 0.246 56 V C 2.855 179.134 176.094 0.308 0.000 1.049 56 V CA 2.291 64.701 62.300 0.183 0.000 1.024 56 V CB -1.661 30.217 31.823 0.092 0.000 0.648 56 V HN 0.105 nan 8.190 nan 0.000 0.447 57 A N -0.006 123.014 122.820 0.333 0.000 1.908 57 A HA -0.159 4.292 4.320 0.220 0.000 0.218 57 A C 2.435 180.492 177.584 0.788 0.000 1.181 57 A CA 2.233 54.598 52.037 0.546 0.000 0.627 57 A CB -0.872 18.402 19.000 0.457 0.000 0.818 57 A HN 0.585 nan 8.150 nan 0.000 0.445 58 A N -1.279 121.907 122.820 0.610 0.000 1.908 58 A HA -0.102 4.350 4.320 0.220 0.000 0.218 58 A C 2.098 179.856 177.584 0.290 0.000 1.181 58 A CA 1.678 53.890 52.037 0.292 0.000 0.627 58 A CB -0.742 18.349 19.000 0.152 0.000 0.818 58 A HN 0.683 nan 8.150 nan 0.000 0.445 59 F N 0.584 120.654 119.950 0.201 0.000 2.102 59 F HA -0.138 4.521 4.527 0.220 0.000 0.298 59 F C 2.237 178.155 175.800 0.197 0.000 1.105 59 F CA 2.137 60.230 58.000 0.154 0.000 1.239 59 F CB -0.093 38.977 39.000 0.118 0.000 0.991 59 F HN 0.106 nan 8.300 nan 0.000 0.474 60 K N -0.227 120.500 120.400 0.545 0.000 2.097 60 K HA -0.259 4.193 4.320 0.220 0.000 0.206 60 K C 2.130 178.985 176.600 0.426 0.000 1.049 60 K CA 1.624 58.197 56.287 0.477 0.000 0.933 60 K CB -0.751 32.050 32.500 0.502 0.000 0.717 60 K HN 0.538 nan 8.250 nan 0.000 0.442 61 W N 2.574 124.027 121.300 0.255 0.000 2.354 61 W HA -0.216 4.576 4.660 0.219 0.000 0.315 61 W C 1.994 178.418 176.519 -0.158 0.000 1.206 61 W CA 1.479 58.753 57.345 -0.119 0.000 1.290 61 W CB -0.190 29.119 29.460 -0.253 0.000 1.152 61 W HN 0.032 nan 8.180 nan 0.000 0.489 62 R N 0.717 121.188 120.500 -0.048 0.000 2.092 62 R HA -0.098 4.373 4.340 0.220 0.000 0.231 62 R C 2.127 178.265 176.300 -0.270 0.000 1.119 62 R CA 1.717 57.697 56.100 -0.200 0.000 0.970 62 R CB -0.615 29.577 30.300 -0.179 0.000 0.864 62 R HN 0.088 nan 8.270 nan 0.000 0.440 63 A N 0.361 123.010 122.820 -0.285 0.000 2.251 63 A HA 0.022 4.474 4.320 0.220 0.000 0.209 63 A C 0.307 177.814 177.584 -0.128 0.000 1.187 63 A CA 0.179 52.068 52.037 -0.248 0.000 0.823 63 A CB 0.028 18.822 19.000 -0.344 0.000 0.846 63 A HN 0.547 nan 8.150 nan 0.000 0.486 64 Q N -1.196 118.524 119.800 -0.134 0.000 2.451 64 Q HA -0.177 4.294 4.340 0.220 0.000 0.305 64 Q C -0.897 175.119 176.000 0.026 0.000 1.345 64 Q CA 0.473 56.221 55.803 -0.091 0.000 0.854 64 Q CB -1.768 26.887 28.738 -0.139 0.000 1.162 64 Q HN 0.669 nan 8.270 nan 0.000 0.440 65 L N 0.637 121.927 121.223 0.113 0.000 2.344 65 L HA 0.593 5.065 4.340 0.220 0.000 0.272 65 L C -1.682 175.288 176.870 0.167 0.000 1.035 65 L CA -2.283 52.639 54.840 0.136 0.000 0.807 65 L CB 0.581 42.744 42.059 0.173 0.000 1.237 65 L HN -0.041 nan 8.230 nan 0.000 0.442 66 P HA 0.199 nan 4.420 nan 0.000 0.275 66 P C 0.671 177.975 177.300 0.007 0.000 1.228 66 P CA -0.230 62.919 63.100 0.081 0.000 0.786 66 P CB 1.094 32.832 31.700 0.063 0.000 0.927 67 I N -0.369 120.133 120.570 -0.115 0.000 2.286 67 I HA -0.094 4.208 4.170 0.220 0.000 0.245 67 I C 1.139 177.147 176.117 -0.181 0.000 1.104 67 I CA 1.089 62.208 61.300 -0.301 0.000 1.397 67 I CB -0.204 37.333 38.000 -0.772 0.000 1.072 67 I HN 0.330 nan 8.210 nan 0.000 0.417 68 E N 1.790 121.947 120.200 -0.072 0.000 2.373 68 E HA 0.043 4.525 4.350 0.220 0.000 0.267 68 E C -0.541 176.055 176.600 -0.005 0.000 1.032 68 E CA 0.470 56.863 56.400 -0.012 0.000 0.889 68 E CB 0.831 30.561 29.700 0.050 0.000 0.984 68 E HN 0.059 nan 8.360 nan 0.000 0.425 69 D N 1.077 121.474 120.400 -0.004 0.000 2.823 69 D HA 0.016 4.788 4.640 0.220 0.000 0.255 69 D C 0.760 177.062 176.300 0.004 0.000 1.257 69 D CA -0.051 53.951 54.000 0.003 0.000 0.803 69 D CB 0.055 40.854 40.800 -0.002 0.000 1.384 69 D HN 0.261 nan 8.370 nan 0.000 0.541 70 S N -0.325 115.381 115.700 0.010 0.000 2.368 70 S HA -0.086 4.516 4.470 0.220 0.000 0.225 70 S C 2.117 176.721 174.600 0.006 0.000 1.030 70 S CA 1.341 59.547 58.200 0.010 0.000 0.999 70 S CB -0.385 62.823 63.200 0.014 0.000 0.844 70 S HN 0.311 nan 8.310 nan 0.000 0.459 71 G N 2.169 110.973 108.800 0.006 0.000 2.459 71 G HA2 -0.239 3.853 3.960 0.220 0.000 0.217 71 G HA3 -0.239 3.853 3.960 0.220 0.000 0.217 71 G C 1.561 176.461 174.900 -0.001 0.000 1.183 71 G CA 0.815 45.916 45.100 0.003 0.000 0.776 71 G HN 0.531 nan 8.290 nan 0.000 0.552 72 R N -0.034 120.466 120.500 -0.002 0.000 2.083 72 R HA -0.071 4.400 4.340 0.220 0.000 0.237 72 R C 2.676 178.971 176.300 -0.008 0.000 1.137 72 R CA 1.738 57.834 56.100 -0.006 0.000 0.951 72 R CB -0.533 29.763 30.300 -0.006 0.000 0.851 72 R HN 0.277 nan 8.270 nan 0.000 0.434 73 V N 1.323 121.235 119.914 -0.004 0.000 2.295 73 V HA -0.247 4.005 4.120 0.220 0.000 0.246 73 V C 2.376 178.469 176.094 -0.002 0.000 1.049 73 V CA 2.197 64.497 62.300 -0.001 0.000 1.024 73 V CB -0.624 31.203 31.823 0.006 0.000 0.648 73 V HN 0.488 nan 8.190 nan 0.000 0.447 74 E N -0.356 119.843 120.200 -0.001 0.000 2.147 74 E HA -0.314 4.167 4.350 0.220 0.000 0.199 74 E C 2.259 178.853 176.600 -0.010 0.000 1.005 74 E CA 1.891 58.289 56.400 -0.002 0.000 0.810 74 E CB -0.035 29.664 29.700 -0.001 0.000 0.736 74 E HN 0.703 nan 8.360 nan 0.000 0.460 75 Q N -0.365 119.426 119.800 -0.015 0.000 2.163 75 Q HA -0.125 4.347 4.340 0.220 0.000 0.198 75 Q C 2.214 178.192 176.000 -0.036 0.000 0.954 75 Q CA 0.750 56.539 55.803 -0.023 0.000 0.851 75 Q CB -0.056 28.669 28.738 -0.020 0.000 0.928 75 Q HN 0.335 nan 8.270 nan 0.000 0.459 76 Q N 0.940 120.718 119.800 -0.037 0.000 2.096 76 Q HA -0.163 4.309 4.340 0.220 0.000 0.204 76 Q C 2.003 177.951 176.000 -0.086 0.000 0.982 76 Q CA 1.050 56.817 55.803 -0.059 0.000 0.850 76 Q CB 0.019 28.731 28.738 -0.044 0.000 0.901 76 Q HN 0.370 nan 8.270 nan 0.000 0.422 77 L N -0.127 121.064 121.223 -0.053 0.000 2.201 77 L HA -0.119 4.352 4.340 0.220 0.000 0.212 77 L C 2.490 179.326 176.870 -0.055 0.000 1.105 77 L CA 0.669 55.480 54.840 -0.049 0.000 0.775 77 L CB -0.537 41.523 42.059 0.001 0.000 0.913 77 L HN 0.255 nan 8.230 nan 0.000 0.440 78 A N 0.738 123.530 122.820 -0.046 0.000 1.851 78 A HA -0.283 4.169 4.320 0.220 0.000 0.216 78 A C 2.402 179.948 177.584 -0.063 0.000 1.195 78 A CA 2.186 54.197 52.037 -0.044 0.000 0.622 78 A CB -0.528 18.452 19.000 -0.035 0.000 0.831 78 A HN 0.363 nan 8.150 nan 0.000 0.444 79 K N -0.287 120.067 120.400 -0.076 0.000 2.032 79 K HA -0.135 4.317 4.320 0.220 0.000 0.209 79 K C 1.916 178.446 176.600 -0.118 0.000 1.048 79 K CA 1.716 57.949 56.287 -0.089 0.000 0.927 79 K CB -0.389 32.058 32.500 -0.089 0.000 0.712 79 K HN 0.451 nan 8.250 nan 0.000 0.441 80 L N 0.349 121.472 121.223 -0.168 0.000 2.046 80 L HA -0.101 4.371 4.340 0.220 0.000 0.208 80 L C 2.669 179.461 176.870 -0.130 0.000 1.077 80 L CA 1.391 56.091 54.840 -0.233 0.000 0.747 80 L CB -0.785 41.006 42.059 -0.445 0.000 0.896 80 L HN 0.480 nan 8.230 nan 0.000 0.432 81 G N -0.564 108.187 108.800 -0.083 0.000 2.440 81 G HA2 -0.313 3.779 3.960 0.220 0.000 0.218 81 G HA3 -0.313 3.779 3.960 0.220 0.000 0.218 81 G C 1.506 176.366 174.900 -0.066 0.000 1.154 81 G CA 0.827 45.900 45.100 -0.045 0.000 0.767 81 G HN 0.279 nan 8.290 nan 0.000 0.552 82 E N 0.783 120.937 120.200 -0.076 0.000 2.107 82 E HA -0.032 4.449 4.350 0.220 0.000 0.191 82 E C 2.075 178.612 176.600 -0.106 0.000 0.982 82 E CA 0.841 57.190 56.400 -0.085 0.000 0.809 82 E CB -0.187 29.470 29.700 -0.072 0.000 0.756 82 E HN 0.278 nan 8.360 nan 0.000 0.459 83 D N 0.145 120.484 120.400 -0.103 0.000 2.104 83 D HA -0.187 4.585 4.640 0.220 0.000 0.194 83 D C 1.763 177.980 176.300 -0.138 0.000 0.994 83 D CA 1.654 55.590 54.000 -0.107 0.000 0.830 83 D CB -0.507 40.239 40.800 -0.091 0.000 0.959 83 D HN 0.286 nan 8.370 nan 0.000 0.452 84 A N 1.262 124.009 122.820 -0.122 0.000 1.883 84 A HA -0.230 4.222 4.320 0.220 0.000 0.217 84 A C 2.199 179.636 177.584 -0.245 0.000 1.186 84 A CA 1.561 53.504 52.037 -0.156 0.000 0.624 84 A CB -0.531 18.429 19.000 -0.066 0.000 0.822 84 A HN 0.140 nan 8.150 nan 0.000 0.444 85 R N -0.167 120.213 120.500 -0.200 0.000 2.091 85 R HA -0.100 4.372 4.340 0.220 0.000 0.238 85 R C 2.461 178.534 176.300 -0.378 0.000 1.136 85 R CA 1.587 57.544 56.100 -0.238 0.000 0.959 85 R CB -0.471 29.733 30.300 -0.159 0.000 0.856 85 R HN 0.548 nan 8.270 nan 0.000 0.437 86 S N 1.407 116.915 115.700 -0.321 0.000 2.400 86 S HA -0.135 4.466 4.470 0.220 0.000 0.232 86 S C 1.592 175.891 174.600 -0.502 0.000 1.025 86 S CA 1.225 59.215 58.200 -0.350 0.000 0.993 86 S CB -0.061 63.017 63.200 -0.203 0.000 0.808 86 S HN 0.450 nan 8.310 nan 0.000 0.478 87 Q N 0.065 119.545 119.800 -0.535 0.000 2.280 87 Q HA 0.196 4.667 4.340 0.220 0.000 0.201 87 Q C -0.721 174.825 176.000 -0.757 0.000 0.890 87 Q CA -0.021 55.347 55.803 -0.724 0.000 0.947 87 Q CB -0.419 27.720 28.738 -0.999 0.000 1.081 87 Q HN 0.682 nan 8.270 nan 0.000 0.502 88 H N 0.115 118.912 119.070 -0.454 0.000 2.791 88 H HA -0.139 4.547 4.556 0.217 0.000 0.302 88 H C -0.623 174.379 175.328 -0.543 0.000 1.198 88 H CA 0.596 56.402 56.048 -0.403 0.000 1.145 88 H CB -2.167 27.404 29.762 -0.317 0.000 1.385 88 H HN 0.343 nan 8.280 nan 0.000 0.409 89 I N 1.037 121.290 120.570 -0.527 0.000 2.353 89 I HA 0.104 4.406 4.170 0.220 0.000 0.293 89 I C 0.392 176.302 176.117 -0.345 0.000 0.992 89 I CA -0.719 60.231 61.300 -0.584 0.000 1.268 89 I CB 0.894 38.602 38.000 -0.486 0.000 1.387 89 I HN 0.104 nan 8.210 nan 0.000 0.478 90 D N 8.818 129.010 120.400 -0.347 0.000 2.554 90 D HA -0.029 4.743 4.640 0.220 0.000 0.251 90 D C -1.500 174.838 176.300 0.063 0.000 1.213 90 D CA -0.789 53.168 54.000 -0.072 0.000 0.900 90 D CB 0.729 41.572 40.800 0.073 0.000 1.135 90 D HN 0.302 nan 8.370 nan 0.000 0.522 91 P HA -0.138 nan 4.420 nan 0.000 0.219 91 P C 1.021 178.386 177.300 0.108 0.000 1.150 91 P CA 0.830 63.963 63.100 0.054 0.000 0.814 91 P CB 0.265 31.967 31.700 0.003 0.000 0.787 92 D N -0.930 119.541 120.400 0.118 0.000 2.117 92 D HA -0.249 4.523 4.640 0.220 0.000 0.197 92 D C 2.049 178.457 176.300 0.180 0.000 0.987 92 D CA 1.338 55.414 54.000 0.125 0.000 0.829 92 D CB -1.604 39.262 40.800 0.110 0.000 0.961 92 D HN 0.226 nan 8.370 nan 0.000 0.460 93 Y N 1.605 121.986 120.300 0.136 0.000 2.145 93 Y HA -0.205 4.498 4.550 0.254 0.000 0.286 93 Y C 2.345 178.354 175.900 0.182 0.000 1.145 93 Y CA 1.652 59.859 58.100 0.178 0.000 1.148 93 Y CB -0.225 38.419 38.460 0.307 0.000 0.981 93 Y HN -0.130 nan 8.280 nan 0.000 0.507 94 V N 0.304 120.400 119.914 0.303 0.000 2.343 94 V HA -0.334 3.917 4.120 0.220 0.000 0.247 94 V C 2.568 178.812 176.094 0.250 0.000 1.051 94 V CA 2.543 65.014 62.300 0.286 0.000 1.036 94 V CB -1.348 30.669 31.823 0.323 0.000 0.654 94 V HN 0.734 nan 8.190 nan 0.000 0.451 95 T N -1.272 113.378 114.554 0.161 0.000 2.867 95 T HA -0.233 4.249 4.350 0.220 0.000 0.268 95 T C 1.944 176.700 174.700 0.094 0.000 1.057 95 T CA 1.427 63.607 62.100 0.134 0.000 1.136 95 T CB -0.335 68.579 68.868 0.076 0.000 0.874 95 T HN 0.428 nan 8.240 nan 0.000 0.466 96 R N 0.643 121.160 120.500 0.028 0.000 2.066 96 R HA -0.024 4.447 4.340 0.220 0.000 0.232 96 R C 2.314 178.571 176.300 -0.072 0.000 1.131 96 R CA 1.358 57.442 56.100 -0.027 0.000 0.955 96 R CB -0.592 29.675 30.300 -0.054 0.000 0.851 96 R HN 0.341 nan 8.270 nan 0.000 0.432 97 V N 0.572 120.386 119.914 -0.167 0.000 2.295 97 V HA -0.228 4.024 4.120 0.220 0.000 0.246 97 V C 2.027 178.011 176.094 -0.184 0.000 1.049 97 V CA 1.826 63.992 62.300 -0.224 0.000 1.024 97 V CB -0.543 31.046 31.823 -0.389 0.000 0.648 97 V HN 0.250 nan 8.190 nan 0.000 0.447 98 F N 0.483 120.421 119.950 -0.020 0.000 2.234 98 F HA -0.121 4.535 4.527 0.216 0.000 0.299 98 F C 2.182 177.978 175.800 -0.007 0.000 1.087 98 F CA 1.780 59.781 58.000 0.002 0.000 1.340 98 F CB -0.511 38.493 39.000 0.008 0.000 1.031 98 F HN 0.235 nan 8.300 nan 0.000 0.500 99 D N 0.173 120.657 120.400 0.139 0.000 2.123 99 D HA -0.197 4.574 4.640 0.220 0.000 0.196 99 D C 1.755 178.069 176.300 0.024 0.000 0.992 99 D CA 1.691 55.732 54.000 0.068 0.000 0.833 99 D CB -0.091 40.734 40.800 0.041 0.000 0.954 99 D HN 0.066 nan 8.370 nan 0.000 0.455 100 D N -0.249 120.144 120.400 -0.012 0.000 2.123 100 D HA -0.174 4.598 4.640 0.220 0.000 0.196 100 D C 1.949 178.222 176.300 -0.045 0.000 0.992 100 D CA 0.796 54.769 54.000 -0.045 0.000 0.833 100 D CB -0.427 40.323 40.800 -0.083 0.000 0.954 100 D HN 0.320 nan 8.370 nan 0.000 0.455 101 Q N 0.133 119.909 119.800 -0.040 0.000 2.084 101 Q HA -0.079 4.393 4.340 0.220 0.000 0.202 101 Q C 2.220 178.226 176.000 0.011 0.000 0.978 101 Q CA 1.058 56.846 55.803 -0.025 0.000 0.844 101 Q CB -0.124 28.604 28.738 -0.017 0.000 0.898 101 Q HN 0.301 nan 8.270 nan 0.000 0.426 102 I N -0.318 120.278 120.570 0.043 0.000 2.252 102 I HA -0.257 4.045 4.170 0.220 0.000 0.245 102 I C 2.355 178.471 176.117 -0.001 0.000 1.102 102 I CA 1.029 62.350 61.300 0.034 0.000 1.385 102 I CB -0.213 37.819 38.000 0.052 0.000 1.064 102 I HN 0.153 nan 8.210 nan 0.000 0.414 103 R N 0.740 121.239 120.500 -0.002 0.000 2.081 103 R HA -0.138 4.334 4.340 0.220 0.000 0.235 103 R C 2.441 178.723 176.300 -0.030 0.000 1.131 103 R CA 1.466 57.560 56.100 -0.009 0.000 0.960 103 R CB -0.503 29.793 30.300 -0.007 0.000 0.856 103 R HN 0.362 nan 8.270 nan 0.000 0.436 104 A N 0.527 123.318 122.820 -0.048 0.000 1.908 104 A HA -0.162 4.290 4.320 0.220 0.000 0.218 104 A C 2.169 179.693 177.584 -0.101 0.000 1.181 104 A CA 1.970 53.959 52.037 -0.081 0.000 0.627 104 A CB -0.741 18.204 19.000 -0.092 0.000 0.818 104 A HN 0.278 nan 8.150 nan 0.000 0.445 105 T N -0.046 114.463 114.554 -0.074 0.000 2.737 105 T HA -0.125 4.357 4.350 0.220 0.000 0.265 105 T C 1.753 176.388 174.700 -0.108 0.000 1.038 105 T CA 1.601 63.653 62.100 -0.080 0.000 1.144 105 T CB -0.277 68.570 68.868 -0.035 0.000 0.866 105 T HN 0.663 nan 8.240 nan 0.000 0.434 106 E N 1.153 121.294 120.200 -0.098 0.000 2.118 106 E HA -0.083 4.399 4.350 0.220 0.000 0.195 106 E C 2.530 179.059 176.600 -0.118 0.000 0.992 106 E CA 0.972 57.276 56.400 -0.160 0.000 0.804 106 E CB -0.230 29.413 29.700 -0.095 0.000 0.741 106 E HN 0.479 nan 8.360 nan 0.000 0.458 107 A N 1.000 123.804 122.820 -0.028 0.000 1.933 107 A HA -0.173 4.279 4.320 0.220 0.000 0.218 107 A C 2.147 179.695 177.584 -0.060 0.000 1.175 107 A CA 1.077 53.126 52.037 0.019 0.000 0.628 107 A CB -0.491 18.488 19.000 -0.035 0.000 0.814 107 A HN 0.141 nan 8.150 nan 0.000 0.444 108 I N -0.485 119.992 120.570 -0.156 0.000 2.202 108 I HA -0.239 4.063 4.170 0.220 0.000 0.242 108 I C 2.479 178.492 176.117 -0.175 0.000 1.091 108 I CA 1.460 62.632 61.300 -0.214 0.000 1.368 108 I CB -0.427 37.390 38.000 -0.306 0.000 1.058 108 I HN 0.417 nan 8.210 nan 0.000 0.410 109 E N 0.129 120.214 120.200 -0.193 0.000 2.070 109 E HA -0.265 4.217 4.350 0.220 0.000 0.197 109 E C 2.193 178.613 176.600 -0.301 0.000 1.004 109 E CA 1.672 57.920 56.400 -0.253 0.000 0.805 109 E CB -0.265 29.213 29.700 -0.371 0.000 0.744 109 E HN 0.450 nan 8.360 nan 0.000 0.451 110 Y N 0.692 120.857 120.300 -0.225 0.000 2.224 110 Y HA -0.203 4.478 4.550 0.219 0.000 0.289 110 Y C 2.823 178.656 175.900 -0.112 0.000 1.146 110 Y CA 1.227 59.223 58.100 -0.174 0.000 1.182 110 Y CB -0.637 37.746 38.460 -0.128 0.000 0.983 110 Y HN -0.005 nan 8.280 nan 0.000 0.524 111 S N -0.347 115.353 115.700 0.000 0.000 2.368 111 S HA -0.152 4.450 4.470 0.220 0.000 0.224 111 S C 2.279 176.748 174.600 -0.220 0.000 1.029 111 S CA 0.902 59.053 58.200 -0.081 0.000 0.988 111 S CB -0.020 63.118 63.200 -0.103 0.000 0.838 111 S HN 0.257 nan 8.310 nan 0.000 0.462 112 R N 0.270 120.551 120.500 -0.364 0.000 2.081 112 R HA 0.013 4.485 4.340 0.220 0.000 0.235 112 R C 1.905 177.627 176.300 -0.963 0.000 1.131 112 R CA 1.075 56.627 56.100 -0.914 0.000 0.960 112 R CB -1.427 28.176 30.300 -1.161 0.000 0.856 112 R HN 0.460 nan 8.270 nan 0.000 0.436 113 F N 1.119 120.751 119.950 -0.530 0.000 2.161 113 F HA -0.173 4.486 4.527 0.220 0.000 0.300 113 F C 2.755 178.504 175.800 -0.085 0.000 1.089 113 F CA 1.267 59.203 58.000 -0.107 0.000 1.282 113 F CB -1.002 38.154 39.000 0.261 0.000 1.010 113 F HN 0.038 nan 8.300 nan 0.000 0.485 114 S N -0.146 115.601 115.700 0.079 0.000 2.356 114 S HA -0.191 4.411 4.470 0.220 0.000 0.223 114 S C 1.918 176.481 174.600 -0.062 0.000 1.032 114 S CA 1.784 60.005 58.200 0.036 0.000 1.005 114 S CB -0.390 62.816 63.200 0.009 0.000 0.867 114 S HN 0.299 nan 8.310 nan 0.000 0.449 115 D N 0.216 120.485 120.400 -0.218 0.000 2.123 115 D HA -0.091 4.681 4.640 0.220 0.000 0.196 115 D C 1.550 177.778 176.300 -0.121 0.000 0.992 115 D CA 0.951 54.823 54.000 -0.213 0.000 0.833 115 D CB -0.348 40.231 40.800 -0.368 0.000 0.954 115 D HN 0.595 nan 8.370 nan 0.000 0.455 116 W N 1.233 122.335 121.300 -0.330 0.000 2.584 116 W HA 0.077 4.869 4.660 0.220 0.000 0.264 116 W C 2.018 178.360 176.519 -0.294 0.000 1.264 116 W CA -0.062 56.929 57.345 -0.590 0.000 1.306 116 W CB -0.423 28.127 29.460 -1.516 0.000 1.110 116 W HN -0.032 nan 8.180 nan 0.000 0.606 117 K N 0.547 121.021 120.400 0.124 0.000 2.148 117 K HA -0.040 4.412 4.320 0.220 0.000 0.204 117 K C 1.933 178.630 176.600 0.161 0.000 1.050 117 K CA 0.845 57.295 56.287 0.273 0.000 0.942 117 K CB -0.660 31.999 32.500 0.265 0.000 0.724 117 K HN 0.274 nan 8.250 nan 0.000 0.446 118 L N 0.191 121.472 121.223 0.097 0.000 2.131 118 L HA -0.054 4.417 4.340 0.220 0.000 0.206 118 L C 0.759 177.673 176.870 0.073 0.000 1.087 118 L CA 0.534 55.416 54.840 0.070 0.000 0.767 118 L CB -0.052 42.031 42.059 0.040 0.000 0.917 118 L HN 0.089 nan 8.230 nan 0.000 0.441 119 N N -0.950 117.801 118.700 0.085 0.000 2.701 119 N HA 0.132 5.004 4.740 0.220 0.000 0.258 119 N C -2.259 173.305 175.510 0.090 0.000 1.262 119 N CA -1.330 51.768 53.050 0.080 0.000 0.780 119 N CB 1.287 39.811 38.487 0.062 0.000 1.380 119 N HN -0.260 nan 8.380 nan 0.000 0.548 120 P HA -0.044 nan 4.420 nan 0.000 0.222 120 P C 1.083 178.343 177.300 -0.066 0.000 1.147 120 P CA 0.677 63.804 63.100 0.045 0.000 0.790 120 P CB 0.237 32.046 31.700 0.182 0.000 0.780 121 A N 0.578 123.386 122.820 -0.019 0.000 2.032 121 A HA -0.182 4.269 4.320 0.220 0.000 0.221 121 A C 2.252 179.788 177.584 -0.079 0.000 1.165 121 A CA 2.100 54.112 52.037 -0.041 0.000 0.645 121 A CB -1.474 17.521 19.000 -0.009 0.000 0.807 121 A HN 0.301 nan 8.150 nan 0.000 0.453 122 S N 0.108 115.771 115.700 -0.061 0.000 2.453 122 S HA 0.288 4.890 4.470 0.220 0.000 0.231 122 S C 1.120 175.570 174.600 -0.249 0.000 1.005 122 S CA 0.305 58.495 58.200 -0.016 0.000 0.949 122 S CB -0.442 62.883 63.200 0.208 0.000 0.774 122 S HN 0.821 nan 8.310 nan 0.000 0.510 123 A N 3.514 125.879 122.820 -0.760 0.000 2.484 123 A HA 0.401 4.853 4.320 0.220 0.000 0.268 123 A C -2.438 174.759 177.584 -0.644 0.000 1.114 123 A CA -1.261 49.922 52.037 -1.425 0.000 0.780 123 A CB -0.460 17.554 19.000 -1.643 0.000 1.061 123 A HN 0.117 nan 8.150 nan 0.000 0.505 124 P HA 0.073 nan 4.420 nan 0.000 0.262 124 P C -1.782 175.416 177.300 -0.169 0.000 1.199 124 P CA -0.767 62.218 63.100 -0.192 0.000 0.763 124 P CB 0.371 32.030 31.700 -0.068 0.000 0.790 125 P HA -0.063 nan 4.420 nan 0.000 0.220 125 P C 0.098 177.369 177.300 -0.048 0.000 1.152 125 P CA 1.524 64.574 63.100 -0.084 0.000 0.812 125 P CB 0.432 32.095 31.700 -0.063 0.000 0.792 126 E N 0.590 120.778 120.200 -0.019 0.000 3.568 126 E HA 0.271 4.753 4.350 0.220 0.000 0.213 126 E C -2.170 174.460 176.600 0.049 0.000 1.197 126 E CA -1.498 54.910 56.400 0.013 0.000 1.126 126 E CB 0.661 30.368 29.700 0.012 0.000 1.285 126 E HN 0.401 nan 8.360 nan 0.000 0.418 127 P HA 0.299 nan 4.420 nan 0.000 0.276 127 P C -2.281 175.122 177.300 0.171 0.000 1.244 127 P CA -1.140 62.038 63.100 0.130 0.000 0.801 127 P CB 0.105 31.915 31.700 0.184 0.000 1.006 128 P HA 0.033 nan 4.420 nan 0.000 0.269 128 P C -0.104 177.269 177.300 0.121 0.000 1.217 128 P CA 0.089 63.253 63.100 0.107 0.000 0.783 128 P CB 0.263 31.998 31.700 0.058 0.000 0.898 129 D N 0.387 120.820 120.400 0.055 0.000 2.423 129 D HA -0.075 4.697 4.640 0.220 0.000 0.238 129 D C 1.160 177.213 176.300 -0.412 0.000 1.142 129 D CA -0.225 53.716 54.000 -0.098 0.000 0.884 129 D CB 0.467 41.249 40.800 -0.029 0.000 1.199 129 D HN 0.114 nan 8.370 nan 0.000 0.438 130 L N 3.504 124.084 121.223 -1.071 0.000 2.079 130 L HA -0.201 4.271 4.340 0.220 0.000 0.210 130 L C 2.308 178.972 176.870 -0.344 0.000 1.081 130 L CA 2.374 56.744 54.840 -0.783 0.000 0.752 130 L CB -0.959 40.499 42.059 -1.002 0.000 0.896 130 L HN 0.611 nan 8.230 nan 0.000 0.433 131 S N -1.099 114.440 115.700 -0.268 0.000 2.402 131 S HA -0.104 4.498 4.470 0.220 0.000 0.229 131 S C 2.090 176.635 174.600 -0.092 0.000 1.021 131 S CA 0.778 58.898 58.200 -0.134 0.000 0.974 131 S CB -0.817 62.329 63.200 -0.089 0.000 0.800 131 S HN 0.484 nan 8.310 nan 0.000 0.484 132 A N 1.772 124.538 122.820 -0.091 0.000 1.872 132 A HA 0.070 4.522 4.320 0.220 0.000 0.214 132 A C 2.476 180.036 177.584 -0.040 0.000 1.187 132 A CA 1.645 53.653 52.037 -0.048 0.000 0.614 132 A CB -1.233 17.749 19.000 -0.029 0.000 0.826 132 A HN 0.535 nan 8.150 nan 0.000 0.442 133 S N -0.386 115.278 115.700 -0.060 0.000 2.370 133 S HA -0.166 4.436 4.470 0.220 0.000 0.226 133 S C 2.082 176.665 174.600 -0.029 0.000 1.033 133 S CA 1.525 59.706 58.200 -0.033 0.000 1.011 133 S CB -0.309 62.869 63.200 -0.037 0.000 0.852 133 S HN 0.586 nan 8.310 nan 0.000 0.457 134 R N 0.852 121.320 120.500 -0.054 0.000 2.115 134 R HA 0.039 4.511 4.340 0.220 0.000 0.230 134 R C 2.540 178.826 176.300 -0.023 0.000 1.111 134 R CA 1.363 57.439 56.100 -0.039 0.000 0.976 134 R CB -0.329 29.938 30.300 -0.055 0.000 0.870 134 R HN 0.248 nan 8.270 nan 0.000 0.445 135 S N 0.684 116.369 115.700 -0.025 0.000 2.383 135 S HA -0.096 4.505 4.470 0.220 0.000 0.227 135 S C 2.051 176.651 174.600 0.001 0.000 1.026 135 S CA 1.106 59.298 58.200 -0.013 0.000 0.981 135 S CB -0.071 63.121 63.200 -0.013 0.000 0.818 135 S HN 0.463 nan 8.310 nan 0.000 0.472 136 A N 1.482 124.305 122.820 0.005 0.000 1.933 136 A HA -0.033 4.418 4.320 0.220 0.000 0.218 136 A C 2.045 179.646 177.584 0.030 0.000 1.175 136 A CA 1.122 53.171 52.037 0.019 0.000 0.628 136 A CB -0.679 18.335 19.000 0.023 0.000 0.814 136 A HN 0.481 nan 8.150 nan 0.000 0.444 137 I N -0.116 120.470 120.570 0.026 0.000 2.226 137 I HA -0.234 4.068 4.170 0.220 0.000 0.245 137 I C 1.782 177.920 176.117 0.036 0.000 1.100 137 I CA 1.414 62.737 61.300 0.040 0.000 1.374 137 I CB -0.416 37.602 38.000 0.032 0.000 1.057 137 I HN 0.243 nan 8.210 nan 0.000 0.413 138 D N 0.446 120.853 120.400 0.012 0.000 2.144 138 D HA -0.135 4.637 4.640 0.220 0.000 0.199 138 D C 2.385 178.693 176.300 0.014 0.000 0.984 138 D CA 1.296 55.294 54.000 -0.002 0.000 0.834 138 D CB -0.123 40.668 40.800 -0.014 0.000 0.955 138 D HN 0.196 nan 8.370 nan 0.000 0.465 139 S N 0.160 115.876 115.700 0.026 0.000 2.387 139 S HA -0.008 4.594 4.470 0.220 0.000 0.226 139 S C 2.185 176.820 174.600 0.059 0.000 1.026 139 S CA 0.256 58.477 58.200 0.036 0.000 0.972 139 S CB -0.081 63.138 63.200 0.032 0.000 0.814 139 S HN 0.214 nan 8.310 nan 0.000 0.477 140 L N 1.813 123.079 121.223 0.071 0.000 2.046 140 L HA -0.161 4.311 4.340 0.220 0.000 0.208 140 L C 2.190 179.150 176.870 0.151 0.000 1.077 140 L CA 0.905 55.805 54.840 0.101 0.000 0.747 140 L CB -0.643 41.477 42.059 0.102 0.000 0.896 140 L HN 0.250 nan 8.230 nan 0.000 0.432 141 N N 0.113 118.901 118.700 0.147 0.000 2.069 141 N HA -0.184 4.687 4.740 0.220 0.000 0.191 141 N C 1.594 177.193 175.510 0.149 0.000 1.031 141 N CA 1.330 54.489 53.050 0.181 0.000 0.852 141 N CB -0.587 37.880 38.487 -0.033 0.000 1.018 141 N HN 0.297 nan 8.380 nan 0.000 0.423 142 N N 1.030 119.778 118.700 0.080 0.000 2.069 142 N HA -0.084 4.787 4.740 0.220 0.000 0.191 142 N C 1.718 177.305 175.510 0.128 0.000 1.031 142 N CA 0.838 53.937 53.050 0.083 0.000 0.852 142 N CB -0.250 38.269 38.487 0.054 0.000 1.018 142 N HN 0.334 nan 8.380 nan 0.000 0.423 143 R N 0.190 120.763 120.500 0.122 0.000 2.081 143 R HA 0.036 4.508 4.340 0.220 0.000 0.235 143 R C 2.268 178.663 176.300 0.158 0.000 1.131 143 R CA 1.029 57.203 56.100 0.123 0.000 0.960 143 R CB -0.247 30.111 30.300 0.098 0.000 0.856 143 R HN 0.290 nan 8.270 nan 0.000 0.436 144 M N 0.154 119.873 119.600 0.198 0.000 2.086 144 M HA -0.180 4.431 4.480 0.220 0.000 0.261 144 M C 2.243 178.701 176.300 0.264 0.000 1.067 144 M CA 1.339 56.766 55.300 0.213 0.000 1.116 144 M CB -0.319 32.437 32.600 0.259 0.000 1.348 144 M HN 0.116 nan 8.290 nan 0.000 0.407 145 L N -0.231 121.202 121.223 0.350 0.000 2.046 145 L HA -0.155 4.317 4.340 0.220 0.000 0.208 145 L C 2.612 179.671 176.870 0.316 0.000 1.077 145 L CA 1.945 56.989 54.840 0.340 0.000 0.747 145 L CB -0.834 41.380 42.059 0.258 0.000 0.896 145 L HN 0.235 nan 8.230 nan 0.000 0.432 146 S N -1.491 114.371 115.700 0.270 0.000 2.382 146 S HA -0.200 4.402 4.470 0.220 0.000 0.228 146 S C 1.935 176.683 174.600 0.246 0.000 1.027 146 S CA 1.149 59.510 58.200 0.269 0.000 0.991 146 S CB -0.213 63.089 63.200 0.171 0.000 0.823 146 S HN 0.582 nan 8.310 nan 0.000 0.469 147 Q N 0.364 120.297 119.800 0.223 0.000 2.172 147 Q HA 0.073 4.545 4.340 0.220 0.000 0.200 147 Q C 2.188 178.380 176.000 0.320 0.000 0.964 147 Q CA 0.905 56.859 55.803 0.253 0.000 0.855 147 Q CB -0.354 28.479 28.738 0.158 0.000 0.918 147 Q HN 0.619 nan 8.270 nan 0.000 0.444 148 I N -0.570 120.168 120.570 0.281 0.000 2.202 148 I HA -0.257 4.045 4.170 0.220 0.000 0.242 148 I C 2.193 178.618 176.117 0.514 0.000 1.091 148 I CA 0.994 62.493 61.300 0.331 0.000 1.368 148 I CB -0.323 37.892 38.000 0.358 0.000 1.058 148 I HN 0.287 nan 8.210 nan 0.000 0.410 149 W N 1.331 122.772 121.300 0.236 0.000 2.358 149 W HA -0.221 4.541 4.660 0.171 0.000 0.303 149 W C 2.867 179.479 176.519 0.155 0.000 1.208 149 W CA 1.571 59.019 57.345 0.171 0.000 1.274 149 W CB -0.901 28.600 29.460 0.068 0.000 1.138 149 W HN 0.065 nan 8.180 nan 0.000 0.515 150 S N -0.830 114.974 115.700 0.174 0.000 2.400 150 S HA -0.235 4.367 4.470 0.220 0.000 0.232 150 S C 1.161 175.656 174.600 -0.175 0.000 1.025 150 S CA 1.718 59.848 58.200 -0.116 0.000 0.993 150 S CB -0.499 62.617 63.200 -0.140 0.000 0.808 150 S HN 0.426 nan 8.310 nan 0.000 0.478 151 H N -1.008 118.139 119.070 0.128 0.000 2.505 151 H HA 0.236 4.924 4.556 0.220 0.000 0.289 151 H C 1.016 176.401 175.328 0.096 0.000 1.052 151 H CA -0.346 55.750 56.048 0.081 0.000 1.156 151 H CB -0.120 29.656 29.762 0.023 0.000 1.507 151 H HN 0.429 nan 8.280 nan 0.000 0.548 152 W N 1.706 123.063 121.300 0.095 0.000 2.338 152 W HA -0.258 4.409 4.660 0.011 0.000 0.304 152 W C 1.923 178.451 176.519 0.015 0.000 1.212 152 W CA 2.151 59.524 57.345 0.048 0.000 1.264 152 W CB -0.161 29.353 29.460 0.090 0.000 1.142 152 W HN 0.361 nan 8.180 nan 0.000 0.512 153 S N 0.342 116.124 115.700 0.137 0.000 2.399 153 S HA -0.242 4.359 4.470 0.220 0.000 0.231 153 S C 1.785 176.355 174.600 -0.050 0.000 1.022 153 S CA 1.352 59.577 58.200 0.042 0.000 0.983 153 S CB -0.937 62.308 63.200 0.076 0.000 0.803 153 S HN 0.238 nan 8.310 nan 0.000 0.480 154 L N 0.964 122.168 121.223 -0.031 0.000 2.162 154 L HA 0.381 4.853 4.340 0.220 0.000 0.205 154 L C 2.143 178.952 176.870 -0.103 0.000 1.086 154 L CA 1.217 56.041 54.840 -0.027 0.000 0.778 154 L CB -0.593 41.501 42.059 0.057 0.000 0.928 154 L HN 0.307 nan 8.230 nan 0.000 0.446 155 L N -0.538 120.566 121.223 -0.197 0.000 2.201 155 L HA -0.115 4.357 4.340 0.220 0.000 0.212 155 L C 2.139 178.787 176.870 -0.370 0.000 1.105 155 L CA 1.282 55.952 54.840 -0.284 0.000 0.775 155 L CB -0.557 41.242 42.059 -0.433 0.000 0.913 155 L HN 0.477 nan 8.230 nan 0.000 0.440 156 S N -1.316 114.104 115.700 -0.468 0.000 2.556 156 S HA 0.367 4.969 4.470 0.220 0.000 0.216 156 S C 0.707 175.206 174.600 -0.168 0.000 0.970 156 S CA -0.184 57.796 58.200 -0.365 0.000 0.912 156 S CB 0.027 62.961 63.200 -0.443 0.000 0.790 156 S HN 0.187 nan 8.310 nan 0.000 0.504 157 A N 2.278 125.023 122.820 -0.124 0.000 2.282 157 A HA 0.727 5.178 4.320 0.220 0.000 0.319 157 A C -1.577 175.979 177.584 -0.046 0.000 1.121 157 A CA -1.936 50.063 52.037 -0.063 0.000 0.836 157 A CB 0.405 19.379 19.000 -0.042 0.000 1.146 157 A HN 0.179 nan 8.150 nan 0.000 0.494 158 P HA -0.139 nan 4.420 nan 0.000 0.219 158 P C 1.366 178.657 177.300 -0.015 0.000 1.146 158 P CA 1.909 64.998 63.100 -0.019 0.000 0.808 158 P CB 0.086 31.779 31.700 -0.012 0.000 0.779 159 S N -2.170 113.522 115.700 -0.014 0.000 2.603 159 S HA -0.114 4.488 4.470 0.220 0.000 0.229 159 S C 1.944 176.539 174.600 -0.007 0.000 0.972 159 S CA 0.438 58.634 58.200 -0.008 0.000 0.935 159 S CB -1.845 61.352 63.200 -0.004 0.000 0.769 159 S HN 0.221 nan 8.310 nan 0.000 0.536 160 c N 1.991 120.582 118.600 -0.014 0.000 2.413 160 c HA -0.027 4.675 4.570 0.220 0.000 0.276 160 c C 3.107 177.200 174.090 0.005 0.000 1.236 160 c CA 1.128 57.453 56.329 -0.007 0.000 1.735 160 c CB -1.654 40.843 42.510 -0.022 0.000 2.031 160 c HN 0.723 nan 8.230 nan 0.000 0.474 161 A N 0.357 123.177 122.820 -0.000 0.000 1.883 161 A HA 0.035 4.487 4.320 0.220 0.000 0.217 161 A C 2.499 180.080 177.584 -0.004 0.000 1.186 161 A CA 2.545 54.581 52.037 -0.002 0.000 0.624 161 A CB -1.265 17.732 19.000 -0.006 0.000 0.822 161 A HN 0.910 nan 8.150 nan 0.000 0.444 162 A N -1.276 121.541 122.820 -0.004 0.000 1.902 162 A HA -0.201 4.250 4.320 0.220 0.000 0.217 162 A C 2.156 179.738 177.584 -0.003 0.000 1.181 162 A CA 1.657 53.691 52.037 -0.005 0.000 0.623 162 A CB -0.502 18.496 19.000 -0.004 0.000 0.818 162 A HN 0.548 nan 8.150 nan 0.000 0.443 163 Q N -1.126 118.676 119.800 0.002 0.000 2.119 163 Q HA -0.133 4.338 4.340 0.220 0.000 0.201 163 Q C 2.124 178.128 176.000 0.007 0.000 0.972 163 Q CA 1.415 57.221 55.803 0.005 0.000 0.847 163 Q CB -0.391 28.353 28.738 0.010 0.000 0.903 163 Q HN 0.612 nan 8.270 nan 0.000 0.433 164 L N 1.428 122.659 121.223 0.013 0.000 2.056 164 L HA -0.134 4.338 4.340 0.220 0.000 0.207 164 L C 1.512 178.374 176.870 -0.014 0.000 1.078 164 L CA 1.865 56.713 54.840 0.014 0.000 0.749 164 L CB -0.535 41.539 42.059 0.025 0.000 0.901 164 L HN 0.002 nan 8.230 nan 0.000 0.433 165 D N -0.410 119.979 120.400 -0.018 0.000 2.123 165 D HA -0.229 4.543 4.640 0.220 0.000 0.196 165 D C 2.278 178.565 176.300 -0.021 0.000 0.992 165 D CA 1.392 55.377 54.000 -0.025 0.000 0.833 165 D CB -0.110 40.677 40.800 -0.021 0.000 0.954 165 D HN 0.355 nan 8.370 nan 0.000 0.455 166 R N 0.664 121.155 120.500 -0.015 0.000 2.081 166 R HA -0.086 4.386 4.340 0.220 0.000 0.235 166 R C 2.138 178.429 176.300 -0.015 0.000 1.131 166 R CA 1.531 57.623 56.100 -0.014 0.000 0.960 166 R CB -0.182 30.113 30.300 -0.008 0.000 0.856 166 R HN 0.092 nan 8.270 nan 0.000 0.436 167 A N 1.054 123.867 122.820 -0.012 0.000 1.908 167 A HA -0.194 4.257 4.320 0.220 0.000 0.218 167 A C 2.003 179.576 177.584 -0.019 0.000 1.181 167 A CA 1.779 53.809 52.037 -0.012 0.000 0.627 167 A CB -0.372 18.627 19.000 -0.002 0.000 0.818 167 A HN 0.372 nan 8.150 nan 0.000 0.445 168 K N -0.927 119.457 120.400 -0.026 0.000 2.025 168 K HA -0.126 4.326 4.320 0.220 0.000 0.207 168 K C 2.387 178.967 176.600 -0.035 0.000 1.049 168 K CA 1.401 57.666 56.287 -0.036 0.000 0.933 168 K CB -0.199 32.271 32.500 -0.051 0.000 0.714 168 K HN 0.491 nan 8.250 nan 0.000 0.438 169 R N 1.238 121.719 120.500 -0.032 0.000 2.103 169 R HA -0.198 4.274 4.340 0.220 0.000 0.242 169 R C 1.324 177.599 176.300 -0.041 0.000 1.142 169 R CA 2.153 58.233 56.100 -0.033 0.000 0.960 169 R CB -0.111 30.173 30.300 -0.027 0.000 0.858 169 R HN 0.133 nan 8.270 nan 0.000 0.439 170 D N 0.224 120.602 120.400 -0.037 0.000 2.123 170 D HA -0.098 4.673 4.640 0.220 0.000 0.200 170 D C 1.955 178.221 176.300 -0.058 0.000 0.976 170 D CA 1.301 55.275 54.000 -0.043 0.000 0.831 170 D CB -0.076 40.707 40.800 -0.030 0.000 0.974 170 D HN 0.345 nan 8.370 nan 0.000 0.469 171 I N 0.322 120.864 120.570 -0.046 0.000 2.353 171 I HA -0.167 4.135 4.170 0.220 0.000 0.248 171 I C 2.337 178.416 176.117 -0.063 0.000 1.119 171 I CA 0.326 61.598 61.300 -0.047 0.000 1.417 171 I CB -0.005 37.981 38.000 -0.024 0.000 1.078 171 I HN -0.130 nan 8.210 nan 0.000 0.421 172 V N 1.059 120.939 119.914 -0.056 0.000 2.287 172 V HA -0.294 3.958 4.120 0.220 0.000 0.248 172 V C 2.681 178.705 176.094 -0.117 0.000 1.053 172 V CA 1.952 64.217 62.300 -0.057 0.000 1.027 172 V CB -0.728 31.073 31.823 -0.037 0.000 0.646 172 V HN 0.428 nan 8.190 nan 0.000 0.447 173 R N 0.436 120.851 120.500 -0.141 0.000 2.066 173 R HA -0.142 4.329 4.340 0.220 0.000 0.232 173 R C 2.637 178.663 176.300 -0.457 0.000 1.131 173 R CA 1.927 57.885 56.100 -0.236 0.000 0.955 173 R CB -0.390 29.821 30.300 -0.148 0.000 0.851 173 R HN 0.664 nan 8.270 nan 0.000 0.432 174 S N 0.054 115.583 115.700 -0.285 0.000 2.402 174 S HA -0.080 4.522 4.470 0.220 0.000 0.229 174 S C 1.796 176.241 174.600 -0.259 0.000 1.021 174 S CA 0.720 58.763 58.200 -0.262 0.000 0.974 174 S CB -0.173 62.962 63.200 -0.109 0.000 0.800 174 S HN 0.360 nan 8.310 nan 0.000 0.484 175 R N -0.005 120.381 120.500 -0.190 0.000 2.317 175 R HA 0.189 4.661 4.340 0.220 0.000 0.208 175 R C -0.294 175.999 176.300 -0.013 0.000 0.914 175 R CA 0.157 56.217 56.100 -0.067 0.000 1.060 175 R CB -0.161 30.112 30.300 -0.045 0.000 1.015 175 R HN 0.530 nan 8.270 nan 0.000 0.498 176 H N 0.167 119.220 119.070 -0.028 0.000 2.655 176 H HA -0.182 4.506 4.556 0.220 0.000 0.313 176 H C -0.322 174.984 175.328 -0.037 0.000 1.141 176 H CA 0.589 56.620 56.048 -0.028 0.000 1.138 176 H CB -1.961 27.783 29.762 -0.029 0.000 1.446 176 H HN 0.240 nan 8.280 nan 0.000 0.415 177 L N 2.049 123.276 121.223 0.008 0.000 2.490 177 L HA -0.014 4.458 4.340 0.220 0.000 0.274 177 L C 1.339 178.234 176.870 0.042 0.000 1.201 177 L CA 0.143 54.986 54.840 0.006 0.000 0.869 177 L CB 0.398 42.479 42.059 0.036 0.000 1.123 177 L HN 0.301 nan 8.230 nan 0.000 0.484 178 D N 1.057 121.488 120.400 0.050 0.000 2.398 178 D HA -0.019 4.752 4.640 0.220 0.000 0.247 178 D C 1.079 177.438 176.300 0.098 0.000 1.227 178 D CA -0.377 53.667 54.000 0.072 0.000 0.980 178 D CB 0.767 41.607 40.800 0.067 0.000 1.106 178 D HN 0.399 nan 8.370 nan 0.000 0.493 179 S N -0.685 115.055 115.700 0.066 0.000 2.372 179 S HA -0.232 4.369 4.470 0.220 0.000 0.227 179 S C 1.800 176.427 174.600 0.046 0.000 1.044 179 S CA 1.421 59.647 58.200 0.044 0.000 1.050 179 S CB -0.590 62.624 63.200 0.024 0.000 0.901 179 S HN 0.511 nan 8.310 nan 0.000 0.447 180 L N 0.306 121.569 121.223 0.066 0.000 2.017 180 L HA -0.001 4.471 4.340 0.220 0.000 0.208 180 L C 1.992 178.844 176.870 -0.030 0.000 1.073 180 L CA 2.011 56.854 54.840 0.005 0.000 0.745 180 L CB -1.077 40.981 42.059 -0.001 0.000 0.894 180 L HN 0.396 nan 8.230 nan 0.000 0.432 181 Y N 0.037 120.322 120.300 -0.025 0.000 2.293 181 Y HA -0.188 4.493 4.550 0.219 0.000 0.291 181 Y C 2.694 178.575 175.900 -0.031 0.000 1.137 181 Y CA 1.602 59.687 58.100 -0.025 0.000 1.202 181 Y CB -0.459 37.992 38.460 -0.015 0.000 0.990 181 Y HN 0.372 nan 8.280 nan 0.000 0.537 182 Q N -0.194 119.673 119.800 0.111 0.000 2.061 182 Q HA -0.224 4.248 4.340 0.220 0.000 0.204 182 Q C 2.283 178.277 176.000 -0.010 0.000 0.984 182 Q CA 1.726 57.551 55.803 0.037 0.000 0.846 182 Q CB -0.230 28.521 28.738 0.023 0.000 0.902 182 Q HN 0.452 nan 8.270 nan 0.000 0.421 183 R N 0.303 120.789 120.500 -0.024 0.000 2.073 183 R HA -0.123 4.348 4.340 0.220 0.000 0.234 183 R C 2.339 178.592 176.300 -0.078 0.000 1.134 183 R CA 1.257 57.327 56.100 -0.051 0.000 0.952 183 R CB -0.478 29.792 30.300 -0.051 0.000 0.850 183 R HN 0.226 nan 8.270 nan 0.000 0.433 184 A N 1.160 123.916 122.820 -0.107 0.000 1.908 184 A HA -0.172 4.280 4.320 0.220 0.000 0.218 184 A C 2.086 179.605 177.584 -0.108 0.000 1.181 184 A CA 1.187 53.141 52.037 -0.138 0.000 0.627 184 A CB -0.496 18.355 19.000 -0.249 0.000 0.818 184 A HN 0.229 nan 8.150 nan 0.000 0.445 185 L N -0.253 120.926 121.223 -0.074 0.000 2.083 185 L HA -0.105 4.367 4.340 0.220 0.000 0.209 185 L C 2.497 179.290 176.870 -0.127 0.000 1.083 185 L CA 2.658 57.452 54.840 -0.077 0.000 0.752 185 L CB -0.986 41.053 42.059 -0.033 0.000 0.899 185 L HN 0.389 nan 8.230 nan 0.000 0.433 186 T N -1.227 113.262 114.554 -0.108 0.000 2.708 186 T HA -0.181 4.300 4.350 0.220 0.000 0.266 186 T C 1.730 176.343 174.700 -0.145 0.000 1.037 186 T CA 2.020 64.046 62.100 -0.123 0.000 1.146 186 T CB -0.479 68.337 68.868 -0.087 0.000 0.865 186 T HN 0.416 nan 8.240 nan 0.000 0.435 187 T N 2.020 116.502 114.554 -0.120 0.000 2.720 187 T HA -0.056 4.426 4.350 0.220 0.000 0.268 187 T C 2.356 176.968 174.700 -0.147 0.000 1.037 187 T CA 1.223 63.255 62.100 -0.115 0.000 1.144 187 T CB -0.549 68.265 68.868 -0.091 0.000 0.864 187 T HN 0.433 nan 8.240 nan 0.000 0.444 188 A N 1.464 124.187 122.820 -0.162 0.000 1.969 188 A HA -0.068 4.384 4.320 0.220 0.000 0.218 188 A C 2.394 179.789 177.584 -0.315 0.000 1.169 188 A CA 1.899 53.829 52.037 -0.177 0.000 0.635 188 A CB -0.731 18.189 19.000 -0.134 0.000 0.810 188 A HN 0.615 nan 8.150 nan 0.000 0.445 189 T N -2.205 112.071 114.554 -0.463 0.000 3.092 189 T HA 0.095 4.576 4.350 0.220 0.000 0.258 189 T C 1.504 175.827 174.700 -0.628 0.000 1.031 189 T CA 0.465 61.965 62.100 -1.000 0.000 0.925 189 T CB -0.084 68.194 68.868 -0.982 0.000 1.036 189 T HN 0.703 nan 8.240 nan 0.000 0.544 190 Q N 1.293 120.903 119.800 -0.316 0.000 2.291 190 Q HA 0.025 4.497 4.340 0.220 0.000 0.205 190 Q C 1.491 177.430 176.000 -0.102 0.000 0.970 190 Q CA 1.319 57.017 55.803 -0.174 0.000 0.876 190 Q CB -0.383 28.282 28.738 -0.121 0.000 0.935 190 Q HN 0.447 nan 8.270 nan 0.000 0.455 191 S N -0.290 115.359 115.700 -0.084 0.000 2.540 191 S HA 0.114 4.716 4.470 0.220 0.000 0.218 191 S C 0.604 175.268 174.600 0.107 0.000 0.977 191 S CA -0.516 57.675 58.200 -0.015 0.000 0.918 191 S CB -0.029 63.124 63.200 -0.079 0.000 0.806 191 S HN 0.331 nan 8.310 nan 0.000 0.496 192 Y N 1.276 121.538 120.300 -0.063 0.000 2.151 192 Y HA -0.187 4.499 4.550 0.226 0.000 0.284 192 Y C 2.318 178.286 175.900 0.112 0.000 1.166 192 Y CA -0.389 57.727 58.100 0.028 0.000 1.163 192 Y CB -1.080 37.374 38.460 -0.010 0.000 0.974 192 Y HN 0.307 nan 8.280 nan 0.000 0.511 193 c N 0.126 118.848 118.600 0.203 0.000 2.613 193 c HA 0.016 4.718 4.570 0.220 0.000 0.273 193 c C 1.933 176.062 174.090 0.066 0.000 1.304 193 c CA -0.038 56.341 56.329 0.083 0.000 1.702 193 c CB -1.589 40.946 42.510 0.042 0.000 1.792 193 c HN 0.505 nan 8.230 nan 0.000 0.588 194 Q N 1.097 120.999 119.800 0.171 0.000 2.444 194 Q HA 0.181 4.652 4.340 0.220 0.000 0.206 194 Q C 1.044 177.119 176.000 0.125 0.000 0.948 194 Q CA -0.014 55.885 55.803 0.161 0.000 0.946 194 Q CB 0.083 28.936 28.738 0.192 0.000 1.027 194 Q HN 0.678 nan 8.270 nan 0.000 0.513 195 A N 1.287 124.048 122.820 -0.099 0.000 2.511 195 A HA 0.237 4.689 4.320 0.220 0.000 0.242 195 A C -0.234 177.151 177.584 -0.330 0.000 1.069 195 A CA -0.007 51.639 52.037 -0.651 0.000 0.763 195 A CB 0.163 18.188 19.000 -1.625 0.000 1.001 195 A HN 0.304 nan 8.150 nan 0.000 0.498 196 L N 3.880 125.060 121.223 -0.071 0.000 2.307 196 L HA 0.374 4.846 4.340 0.220 0.000 0.282 196 L C -2.070 174.907 176.870 0.178 0.000 1.051 196 L CA -2.100 52.774 54.840 0.056 0.000 0.804 196 L CB 1.520 43.652 42.059 0.121 0.000 1.197 196 L HN 0.462 nan 8.230 nan 0.000 0.431 197 P HA 0.098 nan 4.420 nan 0.000 0.269 197 P C -2.386 175.044 177.300 0.217 0.000 1.215 197 P CA -0.892 62.313 63.100 0.175 0.000 0.780 197 P CB -0.412 31.334 31.700 0.076 0.000 0.898 198 P HA 0.034 nan 4.420 nan 0.000 0.269 198 P C -1.035 176.305 177.300 0.067 0.000 1.209 198 P CA -0.060 63.109 63.100 0.114 0.000 0.776 198 P CB 0.599 32.346 31.700 0.079 0.000 0.876 199 A N 0.000 122.842 122.820 0.036 0.000 2.254 199 A HA 0.000 4.452 4.320 0.220 0.000 0.244 199 A CA 0.000 52.050 52.037 0.021 0.000 0.836 199 A CB 0.000 19.004 19.000 0.006 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486