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 1vtm_1_P DATA FIRST_RESID 1 DATA SEQUENCE PYTINSPSQF VYLSSAYADP VELINLCTNA LGNQFQTQQA RTTVQQQFAD DATA SEQUENCE AWKPSPVMTV RFPASDFYVY RYNSTLDPLI TALLNSFDTR NRIIEVNNQP DATA SEQUENCE APNTTEIVNA TQRVDDATVA IRASINNLAN ELVRGTGMFN QAGFETASGL DATA SEQUENCE VWTTTPAT 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.655 177.300 0.591 0.000 1.155 1 P CA 0.000 63.303 63.100 0.338 0.000 0.800 1 P CB 0.000 31.851 31.700 0.251 0.000 0.726 2 Y N 1.401 121.971 120.300 0.450 0.000 2.411 2 Y HA 0.421 4.971 4.550 0.000 0.000 0.333 2 Y C 1.135 177.144 175.900 0.181 0.000 1.186 2 Y CA 0.093 58.381 58.100 0.314 0.000 1.381 2 Y CB 0.680 39.225 38.460 0.142 0.000 1.273 2 Y HN 0.321 nan 8.280 nan 0.000 0.546 3 T N 2.903 117.559 114.554 0.169 0.000 2.801 3 T HA 0.452 4.802 4.350 0.000 0.000 0.306 3 T C -0.028 174.706 174.700 0.057 0.000 1.020 3 T CA -0.909 61.252 62.100 0.101 0.000 0.948 3 T CB -0.886 68.019 68.868 0.062 0.000 0.962 3 T HN 0.477 nan 8.240 nan 0.000 0.465 4 I N 2.258 122.883 120.570 0.091 0.000 2.886 4 I HA 0.167 4.338 4.170 0.000 0.000 0.293 4 I C 0.855 177.001 176.117 0.049 0.000 1.157 4 I CA -0.168 61.180 61.300 0.080 0.000 1.472 4 I CB -0.674 37.393 38.000 0.112 0.000 1.492 4 I HN 0.633 nan 8.210 nan 0.000 0.652 5 N N 3.602 122.318 118.700 0.026 0.000 2.652 5 N HA 0.048 4.788 4.740 0.000 0.000 0.226 5 N C 0.493 176.016 175.510 0.021 0.000 1.023 5 N CA 0.043 53.103 53.050 0.016 0.000 1.126 5 N CB 0.569 39.054 38.487 -0.002 0.000 1.476 5 N HN 0.556 nan 8.380 nan 0.000 0.537 6 S N 2.416 118.126 115.700 0.016 0.000 2.509 6 S HA 0.076 4.546 4.470 0.000 0.000 0.287 6 S C -1.634 172.991 174.600 0.041 0.000 1.248 6 S CA -1.075 57.141 58.200 0.026 0.000 1.089 6 S CB 1.131 64.351 63.200 0.033 0.000 0.900 6 S HN 0.332 nan 8.310 nan 0.000 0.496 7 P HA -0.194 nan 4.420 nan 0.000 0.216 7 P C 1.396 178.720 177.300 0.040 0.000 1.157 7 P CA 1.592 64.715 63.100 0.037 0.000 0.880 7 P CB -0.244 31.469 31.700 0.021 0.000 0.791 8 S N -0.740 114.968 115.700 0.014 0.000 2.500 8 S HA -0.210 4.260 4.470 0.000 0.000 0.239 8 S C 2.087 176.671 174.600 -0.025 0.000 0.989 8 S CA 0.786 58.971 58.200 -0.026 0.000 0.951 8 S CB -1.186 61.971 63.200 -0.072 0.000 0.759 8 S HN 0.186 nan 8.310 nan 0.000 0.523 9 Q N 0.494 120.325 119.800 0.052 0.000 2.066 9 Q HA -0.231 4.109 4.340 0.000 0.000 0.216 9 Q C 1.401 177.457 176.000 0.093 0.000 1.035 9 Q CA 2.399 58.260 55.803 0.098 0.000 0.897 9 Q CB -0.536 28.268 28.738 0.111 0.000 1.010 9 Q HN 0.680 nan 8.270 nan 0.000 0.416 10 F N -0.381 119.624 119.950 0.092 0.000 2.664 10 F HA -0.116 4.411 4.527 0.000 0.000 0.297 10 F C 1.810 177.664 175.800 0.089 0.000 1.164 10 F CA 0.175 58.247 58.000 0.119 0.000 1.472 10 F CB 0.157 39.209 39.000 0.086 0.000 1.108 10 F HN -0.049 nan 8.300 nan 0.000 0.596 11 V N -1.246 118.715 119.914 0.078 0.000 2.515 11 V HA -0.293 3.827 4.120 0.000 0.000 0.250 11 V C 1.829 177.957 176.094 0.057 0.000 1.058 11 V CA 1.707 63.965 62.300 -0.069 0.000 1.064 11 V CB -0.669 30.981 31.823 -0.289 0.000 0.675 11 V HN 0.278 nan 8.190 nan 0.000 0.461 12 Y N -0.870 119.585 120.300 0.258 0.000 2.231 12 Y HA 0.052 4.603 4.550 0.000 0.000 0.294 12 Y C 1.904 178.002 175.900 0.331 0.000 1.120 12 Y CA 0.497 58.814 58.100 0.362 0.000 1.141 12 Y CB -0.561 38.100 38.460 0.335 0.000 1.022 12 Y HN 0.145 nan 8.280 nan 0.000 0.523 13 L N 0.091 121.474 121.223 0.267 0.000 2.610 13 L HA 0.040 4.380 4.340 0.000 0.000 0.232 13 L C 1.267 178.288 176.870 0.251 0.000 1.149 13 L CA 0.168 55.038 54.840 0.050 0.000 0.872 13 L CB -1.181 40.574 42.059 -0.507 0.000 0.992 13 L HN 0.085 nan 8.230 nan 0.000 0.447 14 S N -2.177 113.791 115.700 0.448 0.000 2.606 14 S HA 0.062 4.533 4.470 0.000 0.000 0.257 14 S C 0.791 175.639 174.600 0.412 0.000 1.327 14 S CA -0.420 58.040 58.200 0.433 0.000 0.984 14 S CB 0.694 64.126 63.200 0.388 0.000 0.941 14 S HN 0.114 nan 8.310 nan 0.000 0.576 15 S N 0.413 116.305 115.700 0.319 0.000 3.869 15 S HA 0.534 5.004 4.470 0.000 0.000 0.241 15 S C 0.414 175.210 174.600 0.327 0.000 1.363 15 S CA -0.182 58.193 58.200 0.291 0.000 0.894 15 S CB -1.222 62.107 63.200 0.214 0.000 1.519 15 S HN 1.030 nan 8.310 nan 0.000 0.470 16 A N 3.681 126.688 122.820 0.311 0.000 2.653 16 A HA 0.331 4.651 4.320 0.000 0.000 0.248 16 A C -0.321 177.085 177.584 -0.297 0.000 1.211 16 A CA -0.231 51.883 52.037 0.128 0.000 0.991 16 A CB 0.053 19.134 19.000 0.134 0.000 1.252 16 A HN 0.631 nan 8.150 nan 0.000 0.593 17 Y N 1.621 121.933 120.300 0.020 0.000 2.680 17 Y HA 0.429 4.979 4.550 0.000 0.000 0.356 17 Y C 1.002 176.879 175.900 -0.038 0.000 1.122 17 Y CA 0.341 58.379 58.100 -0.104 0.000 1.509 17 Y CB 0.096 38.392 38.460 -0.273 0.000 1.245 17 Y HN 0.351 nan 8.280 nan 0.000 0.513 18 A N 3.362 126.116 122.820 -0.109 0.000 2.293 18 A HA 0.287 4.607 4.320 0.000 0.000 0.302 18 A C -0.080 177.471 177.584 -0.055 0.000 1.119 18 A CA -0.809 51.092 52.037 -0.228 0.000 0.823 18 A CB 0.462 18.910 19.000 -0.919 0.000 1.097 18 A HN 0.629 nan 8.150 nan 0.000 0.491 19 D N 1.909 122.267 120.400 -0.069 0.000 2.302 19 D HA 0.221 4.861 4.640 0.000 0.000 0.248 19 D C -1.194 175.028 176.300 -0.131 0.000 1.094 19 D CA -1.033 52.881 54.000 -0.144 0.000 0.897 19 D CB 1.378 42.146 40.800 -0.053 0.000 1.200 19 D HN 0.306 nan 8.370 nan 0.000 0.429 20 P HA -0.167 nan 4.420 nan 0.000 0.199 20 P C 1.469 178.768 177.300 -0.001 0.000 1.118 20 P CA 0.767 63.789 63.100 -0.129 0.000 0.913 20 P CB -0.028 31.415 31.700 -0.428 0.000 0.738 21 V N 0.379 120.282 119.914 -0.018 0.000 2.591 21 V HA -0.121 3.999 4.120 0.000 0.000 0.249 21 V C 2.231 178.348 176.094 0.039 0.000 1.053 21 V CA 1.688 64.006 62.300 0.031 0.000 1.068 21 V CB -1.252 30.585 31.823 0.023 0.000 0.689 21 V HN 0.068 nan 8.190 nan 0.000 0.462 22 E N -0.246 119.970 120.200 0.027 0.000 2.338 22 E HA -0.174 4.176 4.350 0.000 0.000 0.197 22 E C 1.842 178.508 176.600 0.110 0.000 1.007 22 E CA 1.188 57.622 56.400 0.057 0.000 0.849 22 E CB -0.024 29.704 29.700 0.047 0.000 0.774 22 E HN 0.545 nan 8.360 nan 0.000 0.506 23 L N 0.525 121.829 121.223 0.135 0.000 2.375 23 L HA -0.024 4.316 4.340 0.000 0.000 0.215 23 L C 1.666 178.633 176.870 0.162 0.000 1.108 23 L CA 0.904 55.861 54.840 0.195 0.000 0.830 23 L CB 0.172 42.363 42.059 0.220 0.000 0.959 23 L HN 0.031 nan 8.230 nan 0.000 0.457 24 I N -0.730 119.911 120.570 0.119 0.000 2.512 24 I HA -0.027 4.143 4.170 0.000 0.000 0.247 24 I C 1.810 177.981 176.117 0.090 0.000 1.094 24 I CA 0.559 61.919 61.300 0.101 0.000 1.427 24 I CB -1.443 36.607 38.000 0.084 0.000 1.149 24 I HN 0.219 nan 8.210 nan 0.000 0.438 25 N N 1.513 120.260 118.700 0.077 0.000 2.272 25 N HA -0.141 4.599 4.740 0.000 0.000 0.185 25 N C 1.894 177.448 175.510 0.073 0.000 1.014 25 N CA 0.924 54.012 53.050 0.063 0.000 0.870 25 N CB -0.315 38.201 38.487 0.050 0.000 0.975 25 N HN 0.298 nan 8.380 nan 0.000 0.433 26 L N -0.240 121.043 121.223 0.099 0.000 1.938 26 L HA -0.181 4.159 4.340 0.000 0.000 0.212 26 L C 2.058 179.017 176.870 0.150 0.000 1.085 26 L CA 1.180 56.098 54.840 0.129 0.000 0.760 26 L CB -0.404 41.762 42.059 0.178 0.000 0.888 26 L HN 0.197 nan 8.230 nan 0.000 0.433 27 C N -0.764 118.639 119.300 0.171 0.000 2.413 27 C HA -0.196 4.264 4.460 0.000 0.000 0.276 27 C C 2.797 177.869 174.990 0.136 0.000 1.236 27 C CA 1.501 60.626 59.018 0.178 0.000 1.735 27 C CB -1.138 26.696 27.740 0.156 0.000 2.031 27 C HN 0.603 nan 8.230 nan 0.000 0.474 28 T N 1.214 115.829 114.554 0.101 0.000 2.803 28 T HA -0.186 4.164 4.350 0.000 0.000 0.269 28 T C 1.512 176.248 174.700 0.059 0.000 1.052 28 T CA 1.945 64.089 62.100 0.074 0.000 1.136 28 T CB -0.585 68.318 68.868 0.058 0.000 0.864 28 T HN 0.764 nan 8.240 nan 0.000 0.467 29 N N 1.787 120.524 118.700 0.062 0.000 2.109 29 N HA -0.018 4.722 4.740 0.000 0.000 0.188 29 N C 2.046 177.582 175.510 0.043 0.000 1.034 29 N CA 1.604 54.678 53.050 0.040 0.000 0.846 29 N CB -0.661 37.850 38.487 0.039 0.000 1.010 29 N HN 0.256 nan 8.380 nan 0.000 0.425 30 A N 0.931 123.809 122.820 0.097 0.000 1.927 30 A HA -0.141 4.179 4.320 0.000 0.000 0.220 30 A C 2.370 180.042 177.584 0.146 0.000 1.185 30 A CA 1.580 53.702 52.037 0.142 0.000 0.639 30 A CB -1.289 17.859 19.000 0.248 0.000 0.820 30 A HN 0.446 nan 8.150 nan 0.000 0.451 31 L N -0.819 120.507 121.223 0.171 0.000 2.263 31 L HA -0.132 4.208 4.340 0.000 0.000 0.216 31 L C 1.553 178.368 176.870 -0.091 0.000 1.111 31 L CA 0.611 55.558 54.840 0.177 0.000 0.773 31 L CB -0.381 41.763 42.059 0.141 0.000 0.906 31 L HN 0.479 nan 8.230 nan 0.000 0.439 32 G N -1.293 107.427 108.800 -0.133 0.000 2.547 32 G HA2 0.393 4.353 3.960 0.000 0.000 0.327 32 G HA3 0.393 4.353 3.960 0.000 0.000 0.327 32 G C -0.424 174.311 174.900 -0.276 0.000 1.118 32 G CA -0.285 44.692 45.100 -0.205 0.000 1.022 32 G HN 0.034 nan 8.290 nan 0.000 0.464 33 N N 0.673 119.094 118.700 -0.466 0.000 2.842 33 N HA 0.136 4.876 4.740 0.000 0.000 0.345 33 N C -0.341 174.967 175.510 -0.337 0.000 0.919 33 N CA -0.083 52.758 53.050 -0.349 0.000 1.631 33 N CB 0.605 38.884 38.487 -0.348 0.000 0.873 33 N HN 0.456 nan 8.380 nan 0.000 1.548 34 Q N 0.010 119.551 119.800 -0.431 0.000 3.671 34 Q HA 0.256 4.596 4.340 0.000 0.000 0.165 34 Q C -1.472 174.415 176.000 -0.188 0.000 0.812 34 Q CA -0.025 55.620 55.803 -0.264 0.000 1.026 34 Q CB -0.790 27.867 28.738 -0.136 0.000 1.549 34 Q HN 0.202 nan 8.270 nan 0.000 0.526 35 F N 0.889 120.797 119.950 -0.070 0.000 2.738 35 F HA 0.048 4.575 4.527 0.000 0.000 0.301 35 F C 1.708 177.469 175.800 -0.066 0.000 1.269 35 F CA 0.475 58.420 58.000 -0.091 0.000 1.441 35 F CB 0.036 38.965 39.000 -0.118 0.000 1.101 35 F HN 0.523 nan 8.300 nan 0.000 0.545 36 Q N 0.328 120.172 119.800 0.074 0.000 2.356 36 Q HA 0.069 4.409 4.340 0.000 0.000 0.205 36 Q C 0.395 176.410 176.000 0.025 0.000 0.901 36 Q CA 0.183 56.011 55.803 0.041 0.000 0.938 36 Q CB 0.233 28.981 28.738 0.017 0.000 1.081 36 Q HN 0.300 nan 8.270 nan 0.000 0.517 37 T N -2.904 111.664 114.554 0.023 0.000 2.856 37 T HA 0.349 4.699 4.350 0.000 0.000 0.283 37 T C 0.421 175.133 174.700 0.019 0.000 1.008 37 T CA -0.721 61.386 62.100 0.012 0.000 0.997 37 T CB 1.718 70.583 68.868 -0.005 0.000 0.992 37 T HN -0.131 nan 8.240 nan 0.000 0.454 38 Q N 0.896 120.705 119.800 0.015 0.000 2.311 38 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 38 Q C 2.092 178.100 176.000 0.014 0.000 0.954 38 Q CA 1.219 57.032 55.803 0.017 0.000 0.885 38 Q CB -0.187 28.560 28.738 0.014 0.000 0.963 38 Q HN 0.835 nan 8.270 nan 0.000 0.471 39 Q N -1.239 118.565 119.800 0.006 0.000 2.488 39 Q HA 0.075 4.415 4.340 0.000 0.000 0.211 39 Q C 1.044 177.045 176.000 0.001 0.000 0.967 39 Q CA 1.051 56.855 55.803 0.002 0.000 0.926 39 Q CB 0.025 28.761 28.738 -0.004 0.000 0.992 39 Q HN 0.423 nan 8.270 nan 0.000 0.506 40 A N -0.584 122.241 122.820 0.008 0.000 1.938 40 A HA 0.127 4.447 4.320 0.000 0.000 0.207 40 A C 1.895 179.503 177.584 0.041 0.000 1.292 40 A CA 0.396 52.441 52.037 0.012 0.000 0.700 40 A CB -0.163 18.836 19.000 -0.001 0.000 0.947 40 A HN 0.257 nan 8.150 nan 0.000 0.476 41 R N -0.517 120.014 120.500 0.052 0.000 2.097 41 R HA -0.136 4.204 4.340 0.000 0.000 0.236 41 R C 2.497 178.831 176.300 0.056 0.000 1.135 41 R CA 2.268 58.390 56.100 0.036 0.000 0.934 41 R CB -0.775 29.538 30.300 0.022 0.000 0.846 41 R HN 0.603 nan 8.270 nan 0.000 0.431 42 T N -0.503 114.081 114.554 0.049 0.000 2.486 42 T HA -0.211 4.139 4.350 0.000 0.000 0.257 42 T C 1.839 176.557 174.700 0.030 0.000 1.175 42 T CA 2.799 64.928 62.100 0.048 0.000 1.207 42 T CB -0.566 68.317 68.868 0.025 0.000 0.864 42 T HN 0.590 nan 8.240 nan 0.000 0.405 43 T N -0.070 114.484 114.554 -0.001 0.000 3.098 43 T HA 0.046 4.396 4.350 0.000 0.000 0.266 43 T C 1.910 176.561 174.700 -0.081 0.000 1.145 43 T CA 0.927 63.004 62.100 -0.039 0.000 1.092 43 T CB -0.698 68.148 68.868 -0.036 0.000 0.908 43 T HN 0.238 nan 8.240 nan 0.000 0.526 44 V N 2.664 122.564 119.914 -0.023 0.000 2.407 44 V HA -0.223 3.898 4.120 0.000 0.000 0.248 44 V C 3.056 179.059 176.094 -0.153 0.000 1.055 44 V CA 2.213 64.504 62.300 -0.016 0.000 1.049 44 V CB -0.628 31.246 31.823 0.084 0.000 0.662 44 V HN 0.749 nan 8.190 nan 0.000 0.455 45 Q N -0.605 119.207 119.800 0.019 0.000 2.212 45 Q HA -0.186 4.154 4.340 0.000 0.000 0.199 45 Q C 1.868 177.566 176.000 -0.503 0.000 0.950 45 Q CA 1.201 56.857 55.803 -0.245 0.000 0.863 45 Q CB -0.374 28.437 28.738 0.121 0.000 0.944 45 Q HN 0.623 nan 8.270 nan 0.000 0.465 46 Q N 0.662 120.312 119.800 -0.251 0.000 2.500 46 Q HA -0.093 4.247 4.340 0.000 0.000 0.213 46 Q C 1.690 177.558 176.000 -0.219 0.000 0.974 46 Q CA 0.787 56.481 55.803 -0.182 0.000 0.918 46 Q CB 0.123 28.810 28.738 -0.085 0.000 0.980 46 Q HN 0.503 nan 8.270 nan 0.000 0.505 47 Q N -0.124 119.448 119.800 -0.379 0.000 1.916 47 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 47 Q C 1.598 177.448 176.000 -0.249 0.000 0.983 47 Q CA 1.781 57.392 55.803 -0.320 0.000 0.846 47 Q CB -0.147 28.374 28.738 -0.361 0.000 0.909 47 Q HN 0.535 nan 8.270 nan 0.000 0.427 48 F N -0.356 119.588 119.950 -0.009 0.000 2.604 48 F HA 0.262 4.789 4.527 0.000 0.000 0.298 48 F C 1.932 177.624 175.800 -0.179 0.000 1.131 48 F CA 0.272 58.233 58.000 -0.064 0.000 1.457 48 F CB -1.094 37.763 39.000 -0.238 0.000 1.095 48 F HN -0.013 nan 8.300 nan 0.000 0.574 49 A N 0.813 123.618 122.820 -0.024 0.000 1.915 49 A HA -0.321 4.000 4.320 0.000 0.000 0.220 49 A C 1.980 179.593 177.584 0.048 0.000 1.198 49 A CA 2.560 54.584 52.037 -0.022 0.000 0.647 49 A CB -1.155 17.806 19.000 -0.064 0.000 0.825 49 A HN 0.448 nan 8.150 nan 0.000 0.456 50 D N -1.529 118.910 120.400 0.066 0.000 2.216 50 D HA 0.226 4.866 4.640 0.000 0.000 0.208 50 D C 2.065 178.495 176.300 0.217 0.000 0.960 50 D CA 1.099 55.166 54.000 0.113 0.000 0.861 50 D CB -0.243 40.589 40.800 0.054 0.000 0.985 50 D HN 0.306 nan 8.370 nan 0.000 0.493 51 A N 0.348 123.339 122.820 0.285 0.000 2.042 51 A HA -0.191 4.130 4.320 0.000 0.000 0.222 51 A C 1.154 179.024 177.584 0.476 0.000 1.167 51 A CA 0.601 52.872 52.037 0.390 0.000 0.649 51 A CB -1.021 18.286 19.000 0.512 0.000 0.809 51 A HN 0.457 nan 8.150 nan 0.000 0.457 52 W N 1.508 122.879 121.300 0.118 0.000 1.828 52 W HA 0.183 4.843 4.660 0.000 0.000 0.470 52 W C 0.132 176.735 176.519 0.140 0.000 0.786 52 W CA -0.333 57.084 57.345 0.120 0.000 1.816 52 W CB -0.022 29.484 29.460 0.078 0.000 1.798 52 W HN 0.328 nan 8.180 nan 0.000 0.252 53 K N 1.645 122.201 120.400 0.259 0.000 2.583 53 K HA 0.431 4.751 4.320 0.000 0.000 0.263 53 K C -2.109 174.614 176.600 0.206 0.000 1.038 53 K CA -1.675 54.733 56.287 0.202 0.000 1.031 53 K CB -0.080 32.502 32.500 0.138 0.000 1.399 53 K HN -0.108 nan 8.250 nan 0.000 0.531 54 P HA 0.208 nan 4.420 nan 0.000 0.286 54 P C -0.471 176.712 177.300 -0.195 0.000 1.293 54 P CA -0.090 63.022 63.100 0.020 0.000 0.770 54 P CB 0.894 32.584 31.700 -0.016 0.000 1.206 55 S N -2.277 113.121 115.700 -0.503 0.000 6.372 55 S HA 0.141 4.611 4.470 0.000 0.000 0.097 55 S C -2.562 171.593 174.600 -0.741 0.000 1.206 55 S CA 0.152 57.922 58.200 -0.717 0.000 1.380 55 S CB -1.248 61.230 63.200 -1.204 0.000 1.932 55 S HN 0.395 nan 8.310 nan 0.000 0.560 56 P HA 0.388 nan 4.420 nan 0.000 0.266 56 P C -0.272 176.732 177.300 -0.494 0.000 1.586 56 P CA -0.118 62.580 63.100 -0.670 0.000 1.088 56 P CB 0.594 31.874 31.700 -0.700 0.000 1.584 57 V N 1.424 121.085 119.914 -0.422 0.000 3.336 57 V HA 0.179 4.300 4.120 0.000 0.000 0.304 57 V C 1.587 177.404 176.094 -0.461 0.000 1.073 57 V CA -0.393 61.737 62.300 -0.284 0.000 1.074 57 V CB 0.500 32.231 31.823 -0.152 0.000 1.161 57 V HN 0.194 nan 8.190 nan 0.000 0.460 58 M N 1.239 120.665 119.600 -0.289 0.000 2.144 58 M HA -0.131 4.350 4.480 0.000 0.000 0.260 58 M C 2.015 177.973 176.300 -0.570 0.000 1.067 58 M CA 2.438 57.505 55.300 -0.388 0.000 1.095 58 M CB -1.496 31.132 32.600 0.047 0.000 1.365 58 M HN 0.974 nan 8.290 nan 0.000 0.406 59 T N -0.059 114.304 114.554 -0.318 0.000 3.009 59 T HA 0.069 4.419 4.350 0.000 0.000 0.258 59 T C 0.782 175.196 174.700 -0.476 0.000 1.063 59 T CA 0.134 62.145 62.100 -0.149 0.000 1.139 59 T CB 0.222 69.114 68.868 0.039 0.000 0.890 59 T HN 0.047 nan 8.240 nan 0.000 0.471 60 V N 3.232 122.819 119.914 -0.544 0.000 2.427 60 V HA 0.291 4.411 4.120 0.000 0.000 0.268 60 V C 0.493 176.128 176.094 -0.766 0.000 1.046 60 V CA -0.630 61.368 62.300 -0.505 0.000 0.970 60 V CB 0.715 32.316 31.823 -0.370 0.000 1.001 60 V HN 0.223 nan 8.190 nan 0.000 0.476 61 R N 3.592 123.668 120.500 -0.707 0.000 2.459 61 R HA 0.271 4.611 4.340 0.000 0.000 0.281 61 R C -0.340 175.790 176.300 -0.285 0.000 1.050 61 R CA -0.731 55.027 56.100 -0.569 0.000 1.055 61 R CB 0.750 30.775 30.300 -0.458 0.000 1.045 61 R HN 0.560 nan 8.270 nan 0.000 0.495 62 F N 5.797 125.532 119.950 -0.358 0.000 2.593 62 F HA 0.100 4.627 4.527 0.000 0.000 0.393 62 F C -1.884 173.775 175.800 -0.236 0.000 1.037 62 F CA -1.198 56.525 58.000 -0.461 0.000 1.195 62 F CB 0.338 38.976 39.000 -0.604 0.000 1.034 62 F HN 0.443 nan 8.300 nan 0.000 0.552 63 P HA 0.117 nan 4.420 nan 0.000 0.270 63 P C -0.428 176.921 177.300 0.083 0.000 1.223 63 P CA 0.282 63.307 63.100 -0.125 0.000 0.785 63 P CB 0.894 32.469 31.700 -0.208 0.000 0.923 64 A N 1.103 123.976 122.820 0.087 0.000 1.935 64 A HA -0.040 4.280 4.320 0.000 0.000 0.214 64 A C 1.826 179.482 177.584 0.119 0.000 1.178 64 A CA 1.254 53.368 52.037 0.128 0.000 0.640 64 A CB -1.118 17.941 19.000 0.098 0.000 0.825 64 A HN 0.474 nan 8.150 nan 0.000 0.447 65 S N 0.525 116.266 115.700 0.067 0.000 2.786 65 S HA 0.169 4.639 4.470 0.000 0.000 0.223 65 S C -0.758 173.861 174.600 0.032 0.000 0.956 65 S CA 0.267 58.497 58.200 0.051 0.000 0.961 65 S CB -0.445 62.765 63.200 0.016 0.000 0.784 65 S HN 0.642 nan 8.310 nan 0.000 0.519 66 D N -0.598 119.834 120.400 0.052 0.000 2.599 66 D HA 0.549 5.189 4.640 0.000 0.000 0.252 66 D C -0.874 175.533 176.300 0.178 0.000 1.232 66 D CA -0.725 53.243 54.000 -0.053 0.000 0.819 66 D CB 1.318 41.977 40.800 -0.234 0.000 1.401 66 D HN 0.158 nan 8.370 nan 0.000 0.429 67 F N -1.049 118.931 119.950 0.050 0.000 2.611 67 F HA 0.829 5.356 4.527 0.000 0.000 0.324 67 F C -1.357 174.553 175.800 0.183 0.000 1.061 67 F CA -0.936 57.203 58.000 0.231 0.000 0.954 67 F CB 1.021 40.105 39.000 0.140 0.000 1.301 67 F HN 0.224 nan 8.300 nan 0.000 0.482 68 Y N -0.075 120.487 120.300 0.437 0.000 2.581 68 Y HA 0.584 5.134 4.550 0.000 0.000 0.345 68 Y C -0.827 175.280 175.900 0.346 0.000 1.036 68 Y CA -1.450 56.822 58.100 0.288 0.000 1.042 68 Y CB 2.290 40.934 38.460 0.307 0.000 1.289 68 Y HN 0.549 nan 8.280 nan 0.000 0.471 69 V N 3.247 123.394 119.914 0.389 0.000 2.408 69 V HA 0.124 4.244 4.120 0.000 0.000 0.267 69 V C -1.248 175.017 176.094 0.286 0.000 1.047 69 V CA -0.234 62.216 62.300 0.250 0.000 0.937 69 V CB -0.006 31.849 31.823 0.053 0.000 0.999 69 V HN 0.536 nan 8.190 nan 0.000 0.472 70 Y N 4.994 125.377 120.300 0.138 0.000 2.331 70 Y HA 0.385 4.935 4.550 0.000 0.000 0.326 70 Y C 0.943 176.859 175.900 0.027 0.000 1.020 70 Y CA -1.362 56.701 58.100 -0.061 0.000 1.136 70 Y CB 1.269 39.639 38.460 -0.150 0.000 1.157 70 Y HN 0.642 nan 8.280 nan 0.000 0.444 71 R N 2.951 123.016 120.500 -0.724 0.000 2.196 71 R HA -0.241 4.099 4.340 0.000 0.000 0.234 71 R C -0.319 175.721 176.300 -0.434 0.000 1.113 71 R CA 2.078 57.845 56.100 -0.555 0.000 0.899 71 R CB -0.434 29.482 30.300 -0.640 0.000 0.863 71 R HN 0.603 nan 8.270 nan 0.000 0.430 72 Y N 1.666 121.689 120.300 -0.461 0.000 2.616 72 Y HA 0.139 4.689 4.550 0.000 0.000 0.350 72 Y C -0.163 175.784 175.900 0.079 0.000 1.119 72 Y CA -0.298 57.700 58.100 -0.170 0.000 1.467 72 Y CB -0.244 38.097 38.460 -0.199 0.000 1.287 72 Y HN 0.388 nan 8.280 nan 0.000 0.504 73 N N -2.059 116.783 118.700 0.238 0.000 2.825 73 N HA 0.207 4.947 4.740 0.000 0.000 0.253 73 N C 0.495 176.087 175.510 0.136 0.000 1.426 73 N CA -0.270 52.933 53.050 0.256 0.000 0.851 73 N CB 0.440 39.096 38.487 0.282 0.000 1.470 73 N HN 0.146 nan 8.380 nan 0.000 0.517 74 S N -0.398 115.358 115.700 0.094 0.000 2.365 74 S HA -0.264 4.206 4.470 0.000 0.000 0.221 74 S C 1.675 176.302 174.600 0.044 0.000 1.037 74 S CA 2.565 60.802 58.200 0.061 0.000 1.060 74 S CB -1.690 61.532 63.200 0.037 0.000 0.974 74 S HN 0.935 nan 8.310 nan 0.000 0.427 75 T N 0.204 114.779 114.554 0.034 0.000 2.942 75 T HA 0.243 4.593 4.350 0.000 0.000 0.265 75 T C 1.940 176.649 174.700 0.014 0.000 1.062 75 T CA 0.778 62.890 62.100 0.022 0.000 1.139 75 T CB -0.598 68.281 68.868 0.018 0.000 0.883 75 T HN 0.348 nan 8.240 nan 0.000 0.468 76 L N 0.747 121.982 121.223 0.019 0.000 2.095 76 L HA 0.075 4.415 4.340 0.000 0.000 0.204 76 L C 2.680 179.524 176.870 -0.043 0.000 1.080 76 L CA 1.571 56.411 54.840 -0.001 0.000 0.759 76 L CB -0.674 41.395 42.059 0.017 0.000 0.914 76 L HN 0.269 nan 8.230 nan 0.000 0.439 77 D N 0.073 120.435 120.400 -0.064 0.000 2.149 77 D HA -0.130 4.510 4.640 0.000 0.000 0.198 77 D C -0.671 175.591 176.300 -0.064 0.000 0.990 77 D CA 1.289 55.223 54.000 -0.110 0.000 0.839 77 D CB -0.547 40.229 40.800 -0.039 0.000 0.948 77 D HN 0.136 nan 8.370 nan 0.000 0.460 78 P HA -0.075 nan 4.420 nan 0.000 0.215 78 P C 1.661 178.932 177.300 -0.048 0.000 1.157 78 P CA 1.254 64.339 63.100 -0.025 0.000 0.863 78 P CB -0.169 31.527 31.700 -0.006 0.000 0.787 79 L N -2.642 118.553 121.223 -0.046 0.000 2.017 79 L HA -0.088 4.252 4.340 0.000 0.000 0.208 79 L C 2.299 179.102 176.870 -0.111 0.000 1.073 79 L CA 2.012 56.817 54.840 -0.058 0.000 0.745 79 L CB -1.933 40.105 42.059 -0.035 0.000 0.894 79 L HN -0.140 nan 8.230 nan 0.000 0.432 80 I N -0.015 120.467 120.570 -0.146 0.000 2.286 80 I HA -0.202 3.968 4.170 0.000 0.000 0.245 80 I C 2.391 178.325 176.117 -0.305 0.000 1.104 80 I CA 1.581 62.725 61.300 -0.260 0.000 1.397 80 I CB -0.640 37.203 38.000 -0.262 0.000 1.072 80 I HN 0.348 nan 8.210 nan 0.000 0.417 81 T N 0.765 115.186 114.554 -0.222 0.000 2.737 81 T HA -0.107 4.243 4.350 0.000 0.000 0.265 81 T C 2.078 176.667 174.700 -0.185 0.000 1.038 81 T CA 1.415 63.392 62.100 -0.206 0.000 1.144 81 T CB -0.317 68.480 68.868 -0.119 0.000 0.866 81 T HN 0.443 nan 8.240 nan 0.000 0.434 82 A N 1.482 124.223 122.820 -0.132 0.000 1.978 82 A HA -0.049 4.271 4.320 0.000 0.000 0.220 82 A C 2.269 179.780 177.584 -0.122 0.000 1.170 82 A CA 1.475 53.453 52.037 -0.098 0.000 0.636 82 A CB -0.899 18.064 19.000 -0.062 0.000 0.810 82 A HN 0.567 nan 8.150 nan 0.000 0.448 83 L N -0.764 120.345 121.223 -0.190 0.000 1.989 83 L HA -0.175 4.165 4.340 0.000 0.000 0.211 83 L C 2.355 178.889 176.870 -0.559 0.000 1.071 83 L CA 1.884 56.562 54.840 -0.271 0.000 0.749 83 L CB -0.333 41.514 42.059 -0.354 0.000 0.890 83 L HN 0.376 nan 8.230 nan 0.000 0.431 84 L N 0.959 121.835 121.223 -0.579 0.000 2.081 84 L HA -0.260 4.081 4.340 0.000 0.000 0.212 84 L C 2.391 179.094 176.870 -0.278 0.000 1.080 84 L CA 1.992 56.508 54.840 -0.540 0.000 0.754 84 L CB -0.707 41.127 42.059 -0.377 0.000 0.893 84 L HN 0.649 nan 8.230 nan 0.000 0.433 85 N N -1.700 116.900 118.700 -0.167 0.000 2.392 85 N HA -0.087 4.653 4.740 0.000 0.000 0.177 85 N C 1.772 177.288 175.510 0.010 0.000 1.066 85 N CA 0.948 53.965 53.050 -0.056 0.000 0.895 85 N CB -0.025 38.433 38.487 -0.050 0.000 0.988 85 N HN 0.300 nan 8.380 nan 0.000 0.457 86 S N 0.861 116.581 115.700 0.034 0.000 2.383 86 S HA -0.070 4.400 4.470 0.000 0.000 0.227 86 S C 1.693 176.409 174.600 0.193 0.000 1.026 86 S CA 0.357 58.621 58.200 0.108 0.000 0.981 86 S CB -0.709 62.569 63.200 0.130 0.000 0.818 86 S HN 0.085 nan 8.310 nan 0.000 0.472 87 F N 3.891 123.807 119.950 -0.056 0.000 2.202 87 F HA -0.050 4.477 4.527 0.000 0.000 0.301 87 F C 2.362 178.148 175.800 -0.025 0.000 1.082 87 F CA 0.601 58.572 58.000 -0.048 0.000 1.313 87 F CB -0.789 38.205 39.000 -0.010 0.000 1.024 87 F HN 0.475 nan 8.300 nan 0.000 0.495 88 D N -1.406 119.098 120.400 0.172 0.000 2.084 88 D HA -0.079 4.561 4.640 0.000 0.000 0.199 88 D C 0.927 177.263 176.300 0.060 0.000 0.981 88 D CA 0.951 55.009 54.000 0.096 0.000 0.841 88 D CB -1.128 39.707 40.800 0.059 0.000 0.997 88 D HN 0.108 nan 8.370 nan 0.000 0.454 89 T N -0.241 114.341 114.554 0.046 0.000 2.882 89 T HA 0.413 4.764 4.350 0.000 0.000 0.287 89 T C 0.778 175.492 174.700 0.022 0.000 1.014 89 T CA -0.275 61.843 62.100 0.029 0.000 1.049 89 T CB 2.693 71.574 68.868 0.022 0.000 1.001 89 T HN 0.110 nan 8.240 nan 0.000 0.525 90 R N 0.037 120.546 120.500 0.016 0.000 5.635 90 R HA 0.194 4.534 4.340 0.000 0.000 0.086 90 R C 0.436 176.741 176.300 0.010 0.000 0.868 90 R CA -0.127 55.979 56.100 0.011 0.000 0.902 90 R CB 0.013 30.319 30.300 0.010 0.000 1.226 90 R HN 0.551 nan 8.270 nan 0.000 0.385 91 N N -0.300 118.406 118.700 0.010 0.000 3.132 91 N HA 0.150 4.890 4.740 0.000 0.000 0.292 91 N C -0.755 174.760 175.510 0.008 0.000 0.904 91 N CA -0.080 52.975 53.050 0.008 0.000 1.334 91 N CB 0.299 38.790 38.487 0.007 0.000 1.159 91 N HN 0.086 nan 8.380 nan 0.000 1.241 92 R N 0.404 120.909 120.500 0.008 0.000 3.184 92 R HA -0.100 4.240 4.340 0.000 0.000 0.257 92 R C -0.875 175.429 176.300 0.006 0.000 0.999 92 R CA 0.328 56.433 56.100 0.008 0.000 0.670 92 R CB -2.022 28.284 30.300 0.009 0.000 1.197 92 R HN 0.526 nan 8.270 nan 0.000 0.419 93 I N 1.038 121.611 120.570 0.005 0.000 2.901 93 I HA 0.231 4.402 4.170 0.000 0.000 0.289 93 I C -0.200 175.919 176.117 0.003 0.000 1.553 93 I CA -0.588 60.715 61.300 0.004 0.000 0.829 93 I CB 0.523 38.525 38.000 0.004 0.000 1.840 93 I HN 0.198 nan 8.210 nan 0.000 0.606 94 I N 4.180 124.752 120.570 0.003 0.000 2.483 94 I HA 0.069 4.239 4.170 0.000 0.000 0.291 94 I C 0.964 177.082 176.117 0.002 0.000 1.112 94 I CA 0.288 61.590 61.300 0.002 0.000 1.350 94 I CB 0.304 38.305 38.000 0.002 0.000 1.419 94 I HN 0.497 nan 8.210 nan 0.000 0.523 95 E N 6.328 126.529 120.200 0.002 0.000 2.452 95 E HA 0.043 4.393 4.350 0.000 0.000 0.261 95 E C 0.373 176.974 176.600 0.001 0.000 0.987 95 E CA -0.268 56.133 56.400 0.002 0.000 0.926 95 E CB 1.051 30.752 29.700 0.002 0.000 0.934 95 E HN 0.482 nan 8.360 nan 0.000 0.452 96 V N 2.865 122.779 119.914 0.001 0.000 3.478 96 V HA -0.340 3.781 4.120 0.000 0.000 0.242 96 V C 0.511 176.605 176.094 0.001 0.000 1.563 96 V CA 1.464 63.764 62.300 0.001 0.000 1.418 96 V CB -0.009 31.814 31.823 0.001 0.000 1.201 96 V HN 0.830 nan 8.190 nan 0.000 0.481 97 N N 1.169 119.869 118.700 0.001 0.000 2.542 97 N HA 0.100 4.840 4.740 0.000 0.000 0.234 97 N C 0.511 176.021 175.510 0.000 0.000 1.257 97 N CA 0.121 53.171 53.050 0.000 0.000 0.883 97 N CB -0.546 37.942 38.487 0.000 0.000 1.197 97 N HN 0.664 nan 8.380 nan 0.000 0.488 98 N N 0.747 119.447 118.700 0.000 0.000 2.327 98 N HA -0.041 4.699 4.740 0.000 0.000 0.285 98 N C 0.266 175.776 175.510 0.000 0.000 1.299 98 N CA -0.049 53.001 53.050 0.000 0.000 0.944 98 N CB 0.324 38.811 38.487 0.001 0.000 1.067 98 N HN 0.046 nan 8.380 nan 0.000 0.514 99 Q N 1.388 121.188 119.800 0.000 0.000 2.837 99 Q HA 0.312 4.652 4.340 0.000 0.000 0.235 99 Q C -2.317 173.683 176.000 0.000 0.000 1.348 99 Q CA -1.438 54.365 55.803 0.000 0.000 0.990 99 Q CB -0.629 28.109 28.738 0.000 0.000 1.570 99 Q HN 0.228 nan 8.270 nan 0.000 0.575 100 P HA -0.073 nan 4.420 nan 0.000 0.263 100 P C -0.687 176.614 177.300 0.000 0.000 1.168 100 P CA 0.929 64.029 63.100 0.000 0.000 0.759 100 P CB 0.404 32.104 31.700 -0.000 0.000 0.782 101 A N 4.455 127.275 122.820 0.001 0.000 2.103 101 A HA -0.140 4.180 4.320 0.000 0.000 0.269 101 A C -1.472 176.113 177.584 0.001 0.000 1.346 101 A CA 0.128 52.166 52.037 0.001 0.000 0.755 101 A CB -1.520 17.480 19.000 0.001 0.000 1.146 101 A HN 0.468 nan 8.150 nan 0.000 0.330 102 P HA 0.102 nan 4.420 nan 0.000 0.214 102 P C -0.625 176.675 177.300 0.001 0.000 1.826 102 P CA -0.478 62.622 63.100 0.001 0.000 0.977 102 P CB -0.418 31.282 31.700 0.001 0.000 1.930 103 N N 1.483 120.184 118.700 0.001 0.000 2.411 103 N HA -0.033 4.708 4.740 0.000 0.000 0.282 103 N C 1.231 176.742 175.510 0.001 0.000 1.322 103 N CA 0.571 53.622 53.050 0.001 0.000 0.943 103 N CB 0.217 38.705 38.487 0.002 0.000 1.266 103 N HN 0.222 nan 8.380 nan 0.000 0.486 104 T N 1.825 116.380 114.554 0.001 0.000 2.493 104 T HA -0.216 4.135 4.350 0.000 0.000 0.256 104 T C 1.589 176.290 174.700 0.001 0.000 1.195 104 T CA 2.530 64.631 62.100 0.001 0.000 1.183 104 T CB -0.177 68.692 68.868 0.001 0.000 0.863 104 T HN 0.711 nan 8.240 nan 0.000 0.418 105 T N -1.822 112.733 114.554 0.001 0.000 3.262 105 T HA 0.358 4.708 4.350 0.000 0.000 0.300 105 T C -0.049 174.652 174.700 0.002 0.000 0.959 105 T CA -0.262 61.839 62.100 0.001 0.000 0.936 105 T CB 0.135 69.004 68.868 0.001 0.000 1.169 105 T HN 0.451 nan 8.240 nan 0.000 0.532 106 E N 0.485 120.686 120.200 0.002 0.000 2.273 106 E HA -0.178 4.172 4.350 0.000 0.000 0.177 106 E C 0.041 176.642 176.600 0.002 0.000 1.511 106 E CA 0.317 56.718 56.400 0.002 0.000 0.675 106 E CB -0.995 28.706 29.700 0.002 0.000 1.094 106 E HN 0.717 nan 8.360 nan 0.000 0.348 107 I N -0.226 120.345 120.570 0.002 0.000 4.323 107 I HA -0.056 4.114 4.170 0.000 0.000 0.328 107 I C 1.646 177.764 176.117 0.002 0.000 1.310 107 I CA -0.022 61.279 61.300 0.002 0.000 1.186 107 I CB 0.524 38.525 38.000 0.002 0.000 1.130 107 I HN 0.178 nan 8.210 nan 0.000 0.411 108 V N 1.307 121.222 119.914 0.002 0.000 2.215 108 V HA -0.261 3.859 4.120 0.000 0.000 0.246 108 V C 0.976 177.071 176.094 0.002 0.000 1.047 108 V CA 2.121 64.422 62.300 0.002 0.000 0.999 108 V CB -0.913 30.911 31.823 0.002 0.000 0.635 108 V HN 0.561 nan 8.190 nan 0.000 0.450 109 N N -1.666 117.036 118.700 0.003 0.000 2.469 109 N HA 0.609 5.349 4.740 0.000 0.000 0.286 109 N C -0.977 174.535 175.510 0.003 0.000 1.275 109 N CA 0.034 53.086 53.050 0.003 0.000 0.790 109 N CB 1.838 40.327 38.487 0.003 0.000 1.446 109 N HN 0.447 nan 8.380 nan 0.000 0.501 110 A N -0.155 122.667 122.820 0.003 0.000 2.337 110 A HA 0.420 4.740 4.320 0.000 0.000 0.331 110 A C 0.431 178.017 177.584 0.004 0.000 1.137 110 A CA -0.487 51.552 52.037 0.003 0.000 0.807 110 A CB 1.199 20.201 19.000 0.003 0.000 1.250 110 A HN 0.656 nan 8.150 nan 0.000 0.468 111 T N -0.065 114.491 114.554 0.004 0.000 3.129 111 T HA -0.016 4.335 4.350 0.000 0.000 0.251 111 T C 1.482 176.185 174.700 0.006 0.000 1.117 111 T CA 0.947 63.050 62.100 0.005 0.000 1.034 111 T CB -0.454 68.417 68.868 0.005 0.000 0.968 111 T HN 0.679 nan 8.240 nan 0.000 0.526 112 Q N 0.952 120.755 119.800 0.005 0.000 2.297 112 Q HA -0.128 4.212 4.340 0.000 0.000 0.208 112 Q C 2.172 178.175 176.000 0.005 0.000 0.981 112 Q CA 1.059 56.865 55.803 0.005 0.000 0.876 112 Q CB 0.116 28.856 28.738 0.004 0.000 0.921 112 Q HN 0.456 nan 8.270 nan 0.000 0.446 113 R N -1.253 119.250 120.500 0.005 0.000 2.373 113 R HA 0.070 4.410 4.340 0.000 0.000 0.221 113 R C 1.617 177.920 176.300 0.005 0.000 0.893 113 R CA 0.562 56.664 56.100 0.004 0.000 1.049 113 R CB -0.418 29.884 30.300 0.004 0.000 1.119 113 R HN 0.074 nan 8.270 nan 0.000 0.535 114 V N 2.479 122.397 119.914 0.007 0.000 2.278 114 V HA -0.281 3.839 4.120 0.000 0.000 0.251 114 V C 1.909 178.010 176.094 0.011 0.000 1.062 114 V CA 2.409 64.714 62.300 0.009 0.000 1.038 114 V CB -0.491 31.338 31.823 0.010 0.000 0.646 114 V HN 0.262 nan 8.190 nan 0.000 0.447 115 D N 0.126 120.533 120.400 0.012 0.000 2.077 115 D HA -0.178 4.462 4.640 0.000 0.000 0.193 115 D C 1.916 178.221 176.300 0.009 0.000 0.989 115 D CA 1.762 55.771 54.000 0.015 0.000 0.831 115 D CB -0.445 40.363 40.800 0.014 0.000 0.979 115 D HN 0.413 nan 8.370 nan 0.000 0.449 116 D N 0.758 121.159 120.400 0.003 0.000 2.254 116 D HA -0.190 4.450 4.640 0.000 0.000 0.201 116 D C 1.853 178.143 176.300 -0.017 0.000 0.998 116 D CA 1.222 55.220 54.000 -0.003 0.000 0.885 116 D CB -0.323 40.476 40.800 -0.001 0.000 0.915 116 D HN 0.194 nan 8.370 nan 0.000 0.460 117 A N 0.097 122.902 122.820 -0.025 0.000 1.841 117 A HA -0.228 4.092 4.320 0.000 0.000 0.216 117 A C 2.382 179.895 177.584 -0.119 0.000 1.199 117 A CA 2.488 54.485 52.037 -0.067 0.000 0.621 117 A CB -1.148 17.815 19.000 -0.061 0.000 0.835 117 A HN 0.257 nan 8.150 nan 0.000 0.445 118 T N -0.167 114.357 114.554 -0.049 0.000 2.822 118 T HA -0.107 4.243 4.350 0.000 0.000 0.270 118 T C 1.729 176.429 174.700 0.001 0.000 1.064 118 T CA 1.632 63.743 62.100 0.019 0.000 1.131 118 T CB -0.392 68.573 68.868 0.161 0.000 0.858 118 T HN 0.239 nan 8.240 nan 0.000 0.483 119 V N 0.876 120.785 119.914 -0.009 0.000 2.649 119 V HA 0.129 4.249 4.120 0.000 0.000 0.248 119 V C 2.752 178.831 176.094 -0.025 0.000 1.054 119 V CA 1.061 63.360 62.300 -0.002 0.000 1.073 119 V CB -0.984 30.841 31.823 0.004 0.000 0.699 119 V HN 0.466 nan 8.190 nan 0.000 0.463 120 A N -0.035 122.755 122.820 -0.049 0.000 2.016 120 A HA 0.081 4.401 4.320 0.000 0.000 0.217 120 A C 2.118 179.664 177.584 -0.064 0.000 1.162 120 A CA 1.147 53.158 52.037 -0.042 0.000 0.662 120 A CB -0.358 18.626 19.000 -0.028 0.000 0.812 120 A HN 0.504 nan 8.150 nan 0.000 0.450 121 I N -0.513 119.942 120.570 -0.191 0.000 2.852 121 I HA -0.107 4.063 4.170 0.000 0.000 0.264 121 I C 2.458 178.466 176.117 -0.183 0.000 1.179 121 I CA 0.989 62.087 61.300 -0.335 0.000 1.480 121 I CB -0.157 37.220 38.000 -1.037 0.000 1.111 121 I HN 0.442 nan 8.210 nan 0.000 0.441 122 R N 1.581 122.033 120.500 -0.081 0.000 2.276 122 R HA 0.143 4.483 4.340 0.000 0.000 0.203 122 R C 1.916 178.231 176.300 0.024 0.000 1.017 122 R CA 0.981 57.100 56.100 0.032 0.000 1.010 122 R CB -0.192 30.151 30.300 0.071 0.000 0.900 122 R HN 0.192 nan 8.270 nan 0.000 0.469 123 A N 1.380 124.201 122.820 0.002 0.000 1.861 123 A HA -0.055 4.265 4.320 0.000 0.000 0.212 123 A C 2.169 179.760 177.584 0.013 0.000 1.199 123 A CA 1.115 53.157 52.037 0.008 0.000 0.613 123 A CB -0.340 18.660 19.000 0.000 0.000 0.846 123 A HN 0.495 nan 8.150 nan 0.000 0.446 124 S N -0.700 115.009 115.700 0.016 0.000 2.486 124 S HA 0.177 4.647 4.470 0.000 0.000 0.220 124 S C 1.715 176.334 174.600 0.032 0.000 1.011 124 S CA 0.552 58.761 58.200 0.015 0.000 0.921 124 S CB -0.356 62.850 63.200 0.009 0.000 0.785 124 S HN 0.398 nan 8.310 nan 0.000 0.517 125 I N 2.479 123.089 120.570 0.066 0.000 2.500 125 I HA -0.101 4.069 4.170 0.000 0.000 0.252 125 I C 2.671 178.831 176.117 0.071 0.000 1.142 125 I CA 0.888 62.244 61.300 0.094 0.000 1.451 125 I CB -0.586 37.505 38.000 0.151 0.000 1.093 125 I HN 0.512 nan 8.210 nan 0.000 0.430 126 N N 1.277 120.012 118.700 0.057 0.000 2.062 126 N HA -0.205 4.535 4.740 0.000 0.000 0.191 126 N C 1.696 177.228 175.510 0.036 0.000 1.042 126 N CA 1.091 54.170 53.050 0.049 0.000 0.845 126 N CB 0.048 38.560 38.487 0.041 0.000 1.024 126 N HN 0.270 nan 8.380 nan 0.000 0.424 127 N N 1.728 120.442 118.700 0.024 0.000 2.049 127 N HA -0.223 4.517 4.740 0.000 0.000 0.198 127 N C 1.808 177.327 175.510 0.015 0.000 1.030 127 N CA 1.034 54.092 53.050 0.015 0.000 0.870 127 N CB -0.680 37.809 38.487 0.003 0.000 1.045 127 N HN 0.364 nan 8.380 nan 0.000 0.434 128 L N 1.153 122.383 121.223 0.011 0.000 2.046 128 L HA -0.121 4.219 4.340 0.000 0.000 0.208 128 L C 2.225 179.115 176.870 0.034 0.000 1.077 128 L CA 1.744 56.591 54.840 0.012 0.000 0.747 128 L CB -1.100 40.952 42.059 -0.012 0.000 0.896 128 L HN 0.070 nan 8.230 nan 0.000 0.432 129 A N 0.420 123.266 122.820 0.044 0.000 1.849 129 A HA -0.344 3.976 4.320 0.000 0.000 0.217 129 A C 2.091 179.701 177.584 0.044 0.000 1.202 129 A CA 2.212 54.281 52.037 0.053 0.000 0.629 129 A CB -1.307 17.728 19.000 0.058 0.000 0.834 129 A HN 0.678 nan 8.150 nan 0.000 0.447 130 N N -0.733 117.989 118.700 0.037 0.000 2.430 130 N HA -0.142 4.598 4.740 0.000 0.000 0.186 130 N C -0.009 175.517 175.510 0.027 0.000 1.032 130 N CA 1.011 54.079 53.050 0.030 0.000 0.893 130 N CB 0.047 38.549 38.487 0.025 0.000 0.957 130 N HN 0.384 nan 8.380 nan 0.000 0.442 131 E N 0.171 120.388 120.200 0.028 0.000 2.887 131 E HA 0.079 4.429 4.350 0.000 0.000 0.206 131 E C 0.172 176.795 176.600 0.037 0.000 0.983 131 E CA -0.115 56.301 56.400 0.027 0.000 1.141 131 E CB 0.292 30.004 29.700 0.020 0.000 1.061 131 E HN 0.317 nan 8.360 nan 0.000 0.468 132 L N 0.869 122.120 121.223 0.047 0.000 2.728 132 L HA 0.075 4.415 4.340 0.000 0.000 0.238 132 L C 1.229 178.136 176.870 0.060 0.000 1.143 132 L CA 0.122 54.999 54.840 0.062 0.000 0.937 132 L CB 0.437 42.541 42.059 0.075 0.000 1.225 132 L HN -0.023 nan 8.230 nan 0.000 0.507 133 V N -3.855 116.086 119.914 0.045 0.000 3.471 133 V HA 0.168 4.289 4.120 0.000 0.000 0.258 133 V C 1.576 177.684 176.094 0.024 0.000 1.192 133 V CA 0.228 62.549 62.300 0.036 0.000 1.116 133 V CB -0.411 31.430 31.823 0.030 0.000 0.792 133 V HN 0.339 nan 8.190 nan 0.000 0.459 134 R N 1.275 121.788 120.500 0.021 0.000 2.609 134 R HA 0.473 4.814 4.340 0.000 0.000 0.326 134 R C 1.303 177.606 176.300 0.005 0.000 1.090 134 R CA 0.384 56.490 56.100 0.009 0.000 1.072 134 R CB 0.461 30.765 30.300 0.007 0.000 1.330 134 R HN 0.624 nan 8.270 nan 0.000 0.572 135 G N 1.630 110.439 108.800 0.015 0.000 2.198 135 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 135 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 135 G C 0.406 175.318 174.900 0.020 0.000 1.025 135 G CA 0.609 45.719 45.100 0.017 0.000 0.769 135 G HN 0.421 nan 8.290 nan 0.000 0.507 136 T N -1.757 112.817 114.554 0.032 0.000 3.728 136 T HA 0.416 4.766 4.350 0.000 0.000 0.212 136 T C 1.780 176.506 174.700 0.043 0.000 0.931 136 T CA 0.828 62.946 62.100 0.030 0.000 2.012 136 T CB -0.266 68.624 68.868 0.037 0.000 1.163 136 T HN 2.165 nan 8.240 nan 0.000 0.690 137 G N 1.790 110.591 108.800 0.001 0.000 2.198 137 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 137 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 137 G C -0.081 174.854 174.900 0.059 0.000 1.042 137 G CA -0.215 44.865 45.100 -0.035 0.000 0.791 137 G HN 0.652 nan 8.290 nan 0.000 0.502 138 M N -0.006 119.641 119.600 0.079 0.000 2.162 138 M HA 0.613 5.093 4.480 0.000 0.000 0.356 138 M C -0.125 176.290 176.300 0.192 0.000 1.303 138 M CA -0.631 54.814 55.300 0.241 0.000 1.116 138 M CB 0.285 33.011 32.600 0.210 0.000 1.632 138 M HN 0.098 nan 8.290 nan 0.000 0.469 139 F N 2.732 122.826 119.950 0.239 0.000 2.332 139 F HA 0.410 4.937 4.527 0.000 0.000 0.368 139 F C 0.768 176.708 175.800 0.235 0.000 1.110 139 F CA -0.890 57.198 58.000 0.147 0.000 1.087 139 F CB 0.173 39.227 39.000 0.090 0.000 1.235 139 F HN 0.546 nan 8.300 nan 0.000 0.470 140 N N 1.659 120.555 118.700 0.326 0.000 2.364 140 N HA -0.004 4.737 4.740 0.000 0.000 0.264 140 N C 1.348 177.020 175.510 0.269 0.000 1.263 140 N CA -0.110 53.166 53.050 0.377 0.000 0.959 140 N CB 0.772 39.392 38.487 0.221 0.000 1.204 140 N HN 0.694 nan 8.380 nan 0.000 0.550 141 Q N 0.539 120.580 119.800 0.402 0.000 2.077 141 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 141 Q C 1.406 177.455 176.000 0.082 0.000 0.989 141 Q CA 2.152 58.158 55.803 0.339 0.000 0.853 141 Q CB -0.258 28.670 28.738 0.317 0.000 0.907 141 Q HN 0.676 nan 8.270 nan 0.000 0.418 142 A N -0.124 122.741 122.820 0.074 0.000 2.016 142 A HA 0.055 4.375 4.320 0.000 0.000 0.217 142 A C 2.229 179.797 177.584 -0.027 0.000 1.162 142 A CA 1.144 53.193 52.037 0.020 0.000 0.662 142 A CB -0.716 18.299 19.000 0.024 0.000 0.812 142 A HN 0.556 nan 8.150 nan 0.000 0.450 143 G N -0.810 107.981 108.800 -0.014 0.000 2.418 143 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 143 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 143 G C 1.402 176.293 174.900 -0.014 0.000 1.158 143 G CA 1.147 46.226 45.100 -0.035 0.000 0.771 143 G HN 0.436 nan 8.290 nan 0.000 0.545 144 F N 1.868 121.676 119.950 -0.237 0.000 2.046 144 F HA -0.068 4.459 4.527 0.000 0.000 0.297 144 F C 2.582 178.207 175.800 -0.291 0.000 1.123 144 F CA 2.041 59.847 58.000 -0.323 0.000 1.199 144 F CB -0.534 37.812 39.000 -1.091 0.000 0.972 144 F HN 0.272 nan 8.300 nan 0.000 0.474 145 E N -0.684 119.359 120.200 -0.261 0.000 2.463 145 E HA -0.140 4.210 4.350 0.000 0.000 0.201 145 E C 1.872 178.336 176.600 -0.226 0.000 1.045 145 E CA 1.192 57.421 56.400 -0.285 0.000 0.872 145 E CB -0.203 29.433 29.700 -0.106 0.000 0.797 145 E HN 0.484 nan 8.360 nan 0.000 0.538 146 T N 0.779 115.224 114.554 -0.181 0.000 2.684 146 T HA -0.001 4.350 4.350 0.000 0.000 0.253 146 T C 1.307 175.903 174.700 -0.174 0.000 1.057 146 T CA 1.008 63.022 62.100 -0.144 0.000 1.162 146 T CB 0.010 68.806 68.868 -0.119 0.000 0.868 146 T HN 0.141 nan 8.240 nan 0.000 0.409 147 A N 0.943 123.647 122.820 -0.192 0.000 3.168 147 A HA 0.617 4.937 4.320 0.000 0.000 0.260 147 A C 1.422 178.777 177.584 -0.381 0.000 1.598 147 A CA -0.254 51.685 52.037 -0.163 0.000 1.285 147 A CB -0.269 18.696 19.000 -0.057 0.000 1.149 147 A HN 0.316 nan 8.150 nan 0.000 0.630 148 S N -0.576 114.832 115.700 -0.486 0.000 2.807 148 S HA 0.459 4.930 4.470 0.000 0.000 0.247 148 S C 1.553 175.942 174.600 -0.352 0.000 1.078 148 S CA 1.408 59.174 58.200 -0.723 0.000 0.867 148 S CB 0.157 62.661 63.200 -1.161 0.000 0.797 148 S HN 1.689 nan 8.310 nan 0.000 0.515 149 G N 1.988 110.627 108.800 -0.269 0.000 2.850 149 G HA2 -0.189 3.771 3.960 0.000 0.000 0.207 149 G HA3 -0.189 3.771 3.960 0.000 0.000 0.207 149 G C 0.247 175.041 174.900 -0.177 0.000 1.302 149 G CA -0.066 44.938 45.100 -0.160 0.000 0.832 149 G HN 0.771 nan 8.290 nan 0.000 0.543 150 L N 0.808 121.876 121.223 -0.259 0.000 2.453 150 L HA 0.638 4.978 4.340 0.000 0.000 0.274 150 L C 0.567 177.310 176.870 -0.212 0.000 1.270 150 L CA 0.023 54.700 54.840 -0.272 0.000 0.822 150 L CB -0.572 41.174 42.059 -0.522 0.000 1.091 150 L HN 0.410 nan 8.230 nan 0.000 0.546 151 V N 0.332 120.168 119.914 -0.131 0.000 2.715 151 V HA 0.384 4.504 4.120 0.000 0.000 0.310 151 V C -0.529 175.642 176.094 0.128 0.000 1.054 151 V CA -0.502 61.792 62.300 -0.011 0.000 0.928 151 V CB 2.105 33.936 31.823 0.014 0.000 1.007 151 V HN 0.905 nan 8.190 nan 0.000 0.437 152 W N 5.039 126.334 121.300 -0.008 0.000 2.391 152 W HA 0.418 5.078 4.660 0.000 0.000 0.312 152 W C 0.122 176.705 176.519 0.106 0.000 1.003 152 W CA -0.899 56.541 57.345 0.159 0.000 1.375 152 W CB 1.644 31.263 29.460 0.266 0.000 1.253 152 W HN 0.765 nan 8.180 nan 0.000 0.416 153 T N 1.220 115.607 114.554 -0.277 0.000 2.901 153 T HA 0.069 4.419 4.350 0.000 0.000 0.301 153 T C 1.074 175.244 174.700 -0.883 0.000 1.012 153 T CA 0.146 61.997 62.100 -0.416 0.000 1.135 153 T CB 1.699 70.428 68.868 -0.231 0.000 0.936 153 T HN 0.389 nan 8.240 nan 0.000 0.539 154 T N 1.687 115.878 114.554 -0.605 0.000 3.085 154 T HA 0.074 4.424 4.350 0.000 0.000 0.263 154 T C 0.584 175.046 174.700 -0.397 0.000 1.127 154 T CA 0.449 62.206 62.100 -0.572 0.000 1.103 154 T CB -0.083 68.630 68.868 -0.259 0.000 0.921 154 T HN 0.751 nan 8.240 nan 0.000 0.510 155 T N 3.633 117.991 114.554 -0.326 0.000 2.833 155 T HA 0.455 4.806 4.350 0.000 0.000 0.297 155 T C -2.472 172.116 174.700 -0.187 0.000 1.015 155 T CA -1.274 60.711 62.100 -0.192 0.000 0.963 155 T CB 1.973 70.771 68.868 -0.116 0.000 0.955 155 T HN 0.024 nan 8.240 nan 0.000 0.449 156 P HA 0.800 nan 4.420 nan 0.000 0.289 156 P C -1.124 176.170 177.300 -0.010 0.000 1.299 156 P CA -0.658 62.419 63.100 -0.038 0.000 0.766 156 P CB 0.629 32.362 31.700 0.055 0.000 1.226 157 A N -1.693 121.139 122.820 0.019 0.000 2.569 157 A HA 0.635 4.955 4.320 0.000 0.000 0.292 157 A C -0.949 176.654 177.584 0.030 0.000 1.032 157 A CA -0.224 51.823 52.037 0.017 0.000 0.669 157 A CB 0.916 19.920 19.000 0.006 0.000 1.290 157 A HN 0.544 nan 8.150 nan 0.000 0.422 158 T N 0.000 114.569 114.554 0.026 0.000 3.816 158 T HA 0.000 4.350 4.350 0.000 0.000 0.228 158 T CA 0.000 62.117 62.100 0.028 0.000 1.349 158 T CB 0.000 68.888 68.868 0.033 0.000 0.612 158 T HN 0.000 nan 8.240 nan 0.000 0.658