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 3d5n_1_G DATA FIRST_RESID 2 DATA SEQUENCE NIGVIILAAX XXXXXXXXKL LAKIDNTPII XRTIRIYGDL EKIIIVGKYV DATA SEQUENCE NEXLPLLXDQ IVIYNPFWNE GISTSLKLGL RFFKDYDAVL VALGDXPFVT DATA SEQUENCE KEDVNKIINT FKPNcKAVIP THKGERGNPV LISKSLFNEI EKLRGDVGAR DATA SEQUENCE VILNKIKIEE LcFIECSEGV LIDI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.720 175.510 0.350 0.000 1.280 2 N CA 0.000 53.100 53.050 0.083 0.000 0.885 2 N CB 0.000 38.409 38.487 -0.130 0.000 1.341 3 I N 0.506 121.259 120.570 0.304 0.000 2.382 3 I HA 0.573 4.743 4.170 0.000 0.000 0.286 3 I C 0.545 176.630 176.117 -0.053 0.000 1.002 3 I CA -0.817 60.560 61.300 0.127 0.000 1.135 3 I CB 2.069 40.100 38.000 0.052 0.000 1.288 3 I HN 0.298 nan 8.210 nan 0.000 0.448 4 G N 5.743 114.220 108.800 -0.537 0.000 2.478 4 G HA2 0.566 4.526 3.960 0.000 0.000 0.317 4 G HA3 0.566 4.526 3.960 0.000 0.000 0.317 4 G C -0.669 173.590 174.900 -1.067 0.000 1.259 4 G CA -0.407 43.936 45.100 -1.261 0.000 0.933 4 G HN 0.309 nan 8.290 nan 0.000 0.478 5 V N 3.456 123.017 119.914 -0.588 0.000 2.530 5 V HA 0.267 4.387 4.120 0.000 0.000 0.282 5 V C 0.336 176.244 176.094 -0.310 0.000 1.048 5 V CA -0.188 61.859 62.300 -0.422 0.000 0.997 5 V CB 1.098 32.685 31.823 -0.394 0.000 0.987 5 V HN 0.569 nan 8.190 nan 0.000 0.477 6 I N 6.080 126.490 120.570 -0.267 0.000 2.371 6 I HA 0.382 4.552 4.170 0.000 0.000 0.282 6 I C -0.179 175.826 176.117 -0.187 0.000 1.031 6 I CA -0.198 61.024 61.300 -0.129 0.000 1.180 6 I CB 1.008 38.961 38.000 -0.078 0.000 1.336 6 I HN 0.466 nan 8.210 nan 0.000 0.467 7 I N 7.076 127.534 120.570 -0.186 0.000 2.352 7 I HA 0.223 4.393 4.170 0.000 0.000 0.290 7 I C -0.117 175.928 176.117 -0.120 0.000 1.036 7 I CA -0.369 60.820 61.300 -0.184 0.000 1.336 7 I CB 0.788 38.687 38.000 -0.169 0.000 1.407 7 I HN 0.334 nan 8.210 nan 0.000 0.497 8 L N 6.872 128.036 121.223 -0.098 0.000 2.275 8 L HA 0.575 4.915 4.340 0.000 0.000 0.288 8 L C 0.377 177.208 176.870 -0.065 0.000 1.046 8 L CA -0.247 54.549 54.840 -0.073 0.000 0.805 8 L CB 1.310 43.338 42.059 -0.053 0.000 1.193 8 L HN 0.730 nan 8.230 nan 0.000 0.426 9 A N 3.654 126.428 122.820 -0.076 0.000 3.453 9 A HA 0.720 5.040 4.320 0.000 0.000 0.262 9 A C 0.274 177.779 177.584 -0.131 0.000 1.026 9 A CA 0.207 52.196 52.037 -0.080 0.000 0.938 9 A CB 0.373 19.331 19.000 -0.070 0.000 1.246 9 A HN 1.148 nan 8.150 nan 0.000 0.546 21 L N 1.000 122.193 121.223 -0.051 0.000 2.270 21 L HA -0.059 4.281 4.340 0.000 0.000 0.217 21 L C 1.640 178.470 176.870 -0.067 0.000 1.107 21 L CA 1.148 55.960 54.840 -0.047 0.000 0.772 21 L CB -0.077 41.970 42.059 -0.020 0.000 0.902 21 L HN 0.403 nan 8.230 nan 0.000 0.439 22 L N -0.333 120.834 121.223 -0.093 0.000 2.685 22 L HA 0.256 4.596 4.340 0.000 0.000 0.233 22 L C 0.900 177.726 176.870 -0.072 0.000 1.173 22 L CA 0.049 54.837 54.840 -0.086 0.000 0.961 22 L CB -0.447 41.548 42.059 -0.108 0.000 1.217 22 L HN -0.009 nan 8.230 nan 0.000 0.478 23 A N 0.044 122.826 122.820 -0.063 0.000 2.362 23 A HA 0.335 4.655 4.320 0.000 0.000 0.276 23 A C 0.617 178.178 177.584 -0.038 0.000 1.153 23 A CA -0.353 51.657 52.037 -0.045 0.000 0.813 23 A CB 0.095 19.076 19.000 -0.032 0.000 1.081 23 A HN 0.209 nan 8.150 nan 0.000 0.507 24 K N 0.981 121.363 120.400 -0.030 0.000 2.230 24 K HA 0.460 4.780 4.320 0.000 0.000 0.253 24 K C -0.779 175.815 176.600 -0.011 0.000 1.008 24 K CA 0.352 56.624 56.287 -0.024 0.000 0.910 24 K CB 0.509 32.998 32.500 -0.018 0.000 0.994 24 K HN 0.647 nan 8.250 nan 0.000 0.495 25 I N 2.206 122.771 120.570 -0.008 0.000 2.588 25 I HA 0.011 4.181 4.170 0.000 0.000 0.278 25 I C -1.073 175.052 176.117 0.012 0.000 1.144 25 I CA -0.160 61.149 61.300 0.016 0.000 1.074 25 I CB 1.444 39.452 38.000 0.013 0.000 1.235 25 I HN 0.709 nan 8.210 nan 0.000 0.472 26 D N 4.548 124.958 120.400 0.016 0.000 2.873 26 D HA -0.186 4.454 4.640 0.000 0.000 0.228 26 D C 0.470 176.770 176.300 0.001 0.000 1.122 26 D CA 0.959 54.966 54.000 0.011 0.000 0.758 26 D CB -0.698 40.112 40.800 0.017 0.000 1.094 26 D HN 0.853 nan 8.370 nan 0.000 0.434 27 N N -2.297 116.401 118.700 -0.003 0.000 2.980 27 N HA -0.166 4.574 4.740 0.000 0.000 0.219 27 N C 0.143 175.643 175.510 -0.015 0.000 0.883 27 N CA 1.814 54.859 53.050 -0.009 0.000 1.018 27 N CB -1.336 37.147 38.487 -0.007 0.000 1.041 27 N HN 0.615 nan 8.380 nan 0.000 0.592 28 T N -0.742 113.801 114.554 -0.019 0.000 2.797 28 T HA 0.565 4.915 4.350 0.000 0.000 0.279 28 T C -2.876 171.802 174.700 -0.036 0.000 0.991 28 T CA -1.756 60.328 62.100 -0.027 0.000 0.979 28 T CB 3.084 71.935 68.868 -0.028 0.000 0.943 28 T HN -0.118 nan 8.240 nan 0.000 0.444 29 P HA 0.030 nan 4.420 nan 0.000 0.268 29 P C 1.317 178.580 177.300 -0.061 0.000 1.204 29 P CA -0.619 62.452 63.100 -0.048 0.000 0.768 29 P CB 0.726 32.398 31.700 -0.047 0.000 0.842 30 I N 3.802 124.328 120.570 -0.074 0.000 2.185 30 I HA -0.212 3.958 4.170 0.000 0.000 0.246 30 I C 1.169 177.229 176.117 -0.094 0.000 1.088 30 I CA 1.443 62.678 61.300 -0.108 0.000 1.347 30 I CB -0.548 37.378 38.000 -0.123 0.000 1.041 30 I HN 0.241 nan 8.210 nan 0.000 0.415 34 T N 2.631 117.147 114.554 -0.063 0.000 2.595 34 T HA -0.086 4.264 4.350 0.000 0.000 0.264 34 T C 1.858 176.627 174.700 0.115 0.000 1.058 34 T CA 1.793 63.897 62.100 0.007 0.000 1.166 34 T CB -0.247 68.631 68.868 0.016 0.000 0.863 34 T HN 0.117 nan 8.240 nan 0.000 0.415 35 I N 1.739 122.361 120.570 0.087 0.000 2.236 35 I HA -0.252 3.918 4.170 0.000 0.000 0.249 35 I C 2.509 178.706 176.117 0.132 0.000 1.102 35 I CA 1.475 62.846 61.300 0.119 0.000 1.365 35 I CB -0.430 37.593 38.000 0.039 0.000 1.051 35 I HN 0.354 nan 8.210 nan 0.000 0.420 36 R N 1.320 121.850 120.500 0.049 0.000 2.317 36 R HA 0.048 4.388 4.340 0.000 0.000 0.208 36 R C 1.803 178.078 176.300 -0.041 0.000 0.914 36 R CA 0.447 56.558 56.100 0.018 0.000 1.060 36 R CB -0.531 29.767 30.300 -0.003 0.000 1.015 36 R HN 0.457 nan 8.270 nan 0.000 0.498 37 I N -3.251 117.244 120.570 -0.124 0.000 3.251 37 I HA 0.043 4.213 4.170 0.000 0.000 0.277 37 I C 0.695 176.540 176.117 -0.453 0.000 1.268 37 I CA 0.545 61.667 61.300 -0.297 0.000 1.449 37 I CB -0.216 37.541 38.000 -0.406 0.000 1.083 37 I HN -0.124 nan 8.210 nan 0.000 0.464 38 Y N 1.955 122.243 120.300 -0.020 0.000 2.457 38 Y HA 0.480 5.030 4.550 0.000 0.000 0.263 38 Y C 2.211 178.107 175.900 -0.006 0.000 1.164 38 Y CA 0.090 58.180 58.100 -0.017 0.000 1.274 38 Y CB -0.498 37.947 38.460 -0.026 0.000 1.097 38 Y HN 0.315 nan 8.280 nan 0.000 0.523 39 G N 1.530 110.362 108.800 0.053 0.000 2.638 39 G HA2 -0.574 3.386 3.960 0.000 0.000 0.458 39 G HA3 -0.574 3.386 3.960 0.000 0.000 0.458 39 G C 1.258 176.197 174.900 0.065 0.000 1.250 39 G CA 1.580 46.706 45.100 0.043 0.000 0.928 39 G HN 0.433 nan 8.290 nan 0.000 0.584 40 D N 0.192 120.624 120.400 0.053 0.000 2.389 40 D HA 0.298 4.938 4.640 0.000 0.000 0.221 40 D C 1.541 177.887 176.300 0.078 0.000 0.974 40 D CA 1.351 55.387 54.000 0.059 0.000 0.923 40 D CB -0.205 40.625 40.800 0.049 0.000 0.892 40 D HN 0.587 nan 8.370 nan 0.000 0.518 41 L N 0.836 122.113 121.223 0.091 0.000 2.456 41 L HA 0.179 4.519 4.340 0.000 0.000 0.272 41 L C 0.742 177.670 176.870 0.097 0.000 1.189 41 L CA -0.342 54.555 54.840 0.095 0.000 0.846 41 L CB 0.940 43.063 42.059 0.105 0.000 1.111 41 L HN 0.288 nan 8.230 nan 0.000 0.475 42 E N 4.291 124.560 120.200 0.115 0.000 2.376 42 E HA 0.100 4.450 4.350 0.000 0.000 0.266 42 E C -0.511 176.162 176.600 0.122 0.000 1.009 42 E CA 0.160 56.660 56.400 0.168 0.000 0.902 42 E CB 0.760 30.645 29.700 0.309 0.000 0.972 42 E HN 0.385 nan 8.360 nan 0.000 0.439 43 K N 2.537 123.024 120.400 0.145 0.000 2.509 43 K HA 0.655 4.975 4.320 0.000 0.000 0.266 43 K C -0.884 175.770 176.600 0.089 0.000 0.987 43 K CA -0.888 55.456 56.287 0.094 0.000 0.868 43 K CB 1.513 34.006 32.500 -0.011 0.000 1.421 43 K HN 0.526 nan 8.250 nan 0.000 0.444 44 I N -1.142 119.445 120.570 0.029 0.000 2.644 44 I HA 0.436 4.606 4.170 0.000 0.000 0.291 44 I C -1.490 174.553 176.117 -0.124 0.000 1.180 44 I CA -1.294 59.941 61.300 -0.108 0.000 1.040 44 I CB 1.703 39.538 38.000 -0.275 0.000 1.255 44 I HN 0.462 nan 8.210 nan 0.000 0.422 45 I N 6.700 127.189 120.570 -0.135 0.000 2.315 45 I HA 0.361 4.531 4.170 0.000 0.000 0.291 45 I C -0.224 175.814 176.117 -0.132 0.000 1.006 45 I CA -0.124 61.106 61.300 -0.117 0.000 1.265 45 I CB 1.253 39.200 38.000 -0.088 0.000 1.387 45 I HN 0.437 nan 8.210 nan 0.000 0.475 46 I N 7.975 128.472 120.570 -0.123 0.000 2.315 46 I HA 0.381 4.551 4.170 0.000 0.000 0.291 46 I C -0.227 175.822 176.117 -0.114 0.000 1.006 46 I CA -0.348 60.878 61.300 -0.123 0.000 1.265 46 I CB 1.235 39.168 38.000 -0.112 0.000 1.387 46 I HN 0.333 nan 8.210 nan 0.000 0.475 47 V N 3.241 123.086 119.914 -0.114 0.000 2.638 47 V HA 1.008 5.128 4.120 0.000 0.000 0.306 47 V C -0.129 175.853 176.094 -0.188 0.000 1.052 47 V CA -0.088 62.139 62.300 -0.120 0.000 0.885 47 V CB 1.159 32.953 31.823 -0.049 0.000 0.999 47 V HN 0.762 nan 8.190 nan 0.000 0.424 48 G N 3.090 111.664 108.800 -0.375 0.000 2.474 48 G HA2 0.160 4.120 3.960 0.000 0.000 0.182 48 G HA3 0.160 4.120 3.960 0.000 0.000 0.182 48 G C 0.765 175.026 174.900 -1.065 0.000 1.702 48 G CA 0.442 45.097 45.100 -0.741 0.000 0.708 48 G HN 0.889 nan 8.290 nan 0.000 0.753 49 K N -0.321 118.935 120.400 -1.905 0.000 1.988 49 K HA -0.216 4.104 4.320 0.000 0.000 0.231 49 K C 1.763 177.865 176.600 -0.829 0.000 1.044 49 K CA 2.202 57.337 56.287 -1.921 0.000 1.013 49 K CB -0.564 30.892 32.500 -1.740 0.000 0.736 49 K HN 0.399 nan 8.250 nan 0.000 0.446 50 Y N 0.536 120.601 120.300 -0.390 0.000 2.470 50 Y HA 0.005 4.555 4.550 0.000 0.000 0.302 50 Y C 1.632 177.449 175.900 -0.139 0.000 1.194 50 Y CA -0.463 57.520 58.100 -0.195 0.000 1.271 50 Y CB 0.263 38.634 38.460 -0.148 0.000 1.092 50 Y HN 0.076 nan 8.280 nan 0.000 0.513 51 V N 1.415 121.312 119.914 -0.029 0.000 2.233 51 V HA -0.486 3.634 4.120 0.000 0.000 0.256 51 V C 1.697 177.790 176.094 -0.002 0.000 1.069 51 V CA 2.924 65.228 62.300 0.005 0.000 1.054 51 V CB -0.401 31.470 31.823 0.080 0.000 0.664 51 V HN 0.573 nan 8.190 nan 0.000 0.453 52 N N -0.737 117.958 118.700 -0.010 0.000 2.258 52 N HA -0.122 4.618 4.740 0.000 0.000 0.187 52 N C 0.736 176.241 175.510 -0.010 0.000 1.012 52 N CA 1.140 54.178 53.050 -0.020 0.000 0.870 52 N CB -0.148 38.327 38.487 -0.019 0.000 0.977 52 N HN 0.663 nan 8.380 nan 0.000 0.434 56 P HA -0.070 nan 4.420 nan 0.000 0.228 56 P C 1.355 178.640 177.300 -0.025 0.000 1.151 56 P CA 1.095 64.179 63.100 -0.027 0.000 0.770 56 P CB 0.247 31.931 31.700 -0.026 0.000 0.786 57 L N -1.786 119.420 121.223 -0.028 0.000 2.529 57 L HA 0.160 4.500 4.340 0.000 0.000 0.223 57 L C 1.393 178.248 176.870 -0.026 0.000 1.113 57 L CA 0.149 54.973 54.840 -0.027 0.000 0.861 57 L CB -0.106 41.934 42.059 -0.031 0.000 1.012 57 L HN -0.090 nan 8.230 nan 0.000 0.461 61 Q N 0.636 120.425 119.800 -0.017 0.000 2.351 61 Q HA 0.528 4.868 4.340 0.000 0.000 0.273 61 Q C 0.096 176.070 176.000 -0.043 0.000 1.077 61 Q CA -0.677 55.111 55.803 -0.025 0.000 0.843 61 Q CB 2.617 31.336 28.738 -0.032 0.000 1.367 61 Q HN 0.203 nan 8.270 nan 0.000 0.449 62 I N 1.670 122.203 120.570 -0.061 0.000 2.436 62 I HA 0.124 4.294 4.170 0.000 0.000 0.289 62 I C -0.403 175.622 176.117 -0.153 0.000 1.083 62 I CA -0.295 60.943 61.300 -0.104 0.000 1.372 62 I CB 0.538 38.454 38.000 -0.141 0.000 1.408 62 I HN 0.070 nan 8.210 nan 0.000 0.516 63 V N 8.299 128.133 119.914 -0.133 0.000 2.448 63 V HA 0.442 4.562 4.120 0.000 0.000 0.295 63 V C 0.051 176.063 176.094 -0.138 0.000 1.025 63 V CA -0.536 61.688 62.300 -0.127 0.000 0.859 63 V CB 2.008 33.789 31.823 -0.070 0.000 0.988 63 V HN 0.454 nan 8.190 nan 0.000 0.431 64 I N 4.872 125.342 120.570 -0.168 0.000 2.362 64 I HA 0.346 4.516 4.170 0.000 0.000 0.289 64 I C -0.880 175.208 176.117 -0.049 0.000 0.994 64 I CA -0.737 60.483 61.300 -0.134 0.000 1.158 64 I CB 1.356 39.222 38.000 -0.224 0.000 1.315 64 I HN 0.656 nan 8.210 nan 0.000 0.451 65 Y N 7.424 127.658 120.300 -0.110 0.000 2.365 65 Y HA 0.282 4.832 4.550 0.000 0.000 0.340 65 Y C 0.031 175.874 175.900 -0.095 0.000 1.016 65 Y CA -0.459 57.584 58.100 -0.096 0.000 1.196 65 Y CB 0.641 39.051 38.460 -0.082 0.000 1.167 65 Y HN 0.527 nan 8.280 nan 0.000 0.509 66 N N 9.072 127.332 118.700 -0.733 0.000 2.437 66 N HA 0.247 4.987 4.740 0.000 0.000 0.243 66 N C -2.028 172.958 175.510 -0.873 0.000 1.041 66 N CA -2.622 50.066 53.050 -0.604 0.000 0.940 66 N CB 1.234 39.571 38.487 -0.250 0.000 1.133 66 N HN 0.455 nan 8.380 nan 0.000 0.506 67 P HA -0.076 nan 4.420 nan 0.000 0.221 67 P C 0.218 177.288 177.300 -0.384 0.000 1.150 67 P CA 1.081 63.829 63.100 -0.586 0.000 0.800 67 P CB -0.038 31.300 31.700 -0.603 0.000 0.787 68 F N -0.051 119.828 119.950 -0.117 0.000 2.798 68 F HA 0.181 4.708 4.527 0.000 0.000 0.291 68 F C 2.064 177.787 175.800 -0.129 0.000 1.174 68 F CA -1.200 56.714 58.000 -0.144 0.000 1.392 68 F CB -0.599 38.347 39.000 -0.089 0.000 0.966 68 F HN -0.016 nan 8.300 nan 0.000 0.509 69 W N 0.571 121.822 121.300 -0.081 0.000 2.388 69 W HA -0.138 4.522 4.660 0.000 0.000 0.294 69 W C 1.000 177.493 176.519 -0.043 0.000 1.212 69 W CA 0.750 58.040 57.345 -0.092 0.000 1.271 69 W CB -1.091 28.265 29.460 -0.172 0.000 1.126 69 W HN 0.112 nan 8.180 nan 0.000 0.535 70 N N 1.648 119.858 118.700 -0.816 0.000 2.289 70 N HA -0.170 4.570 4.740 0.000 0.000 0.184 70 N C 1.117 176.462 175.510 -0.276 0.000 1.016 70 N CA 1.630 54.230 53.050 -0.750 0.000 0.872 70 N CB -0.460 37.465 38.487 -0.937 0.000 0.973 70 N HN 0.490 nan 8.380 nan 0.000 0.433 71 E N 0.563 120.663 120.200 -0.167 0.000 2.512 71 E HA 0.164 4.514 4.350 0.000 0.000 0.195 71 E C 0.469 177.047 176.600 -0.037 0.000 1.083 71 E CA -0.188 56.159 56.400 -0.088 0.000 0.873 71 E CB 0.014 29.672 29.700 -0.070 0.000 0.897 71 E HN 0.303 nan 8.360 nan 0.000 0.514 72 G N 1.070 109.867 108.800 -0.005 0.000 2.885 72 G HA2 -0.188 3.772 3.960 0.000 0.000 0.685 72 G HA3 -0.188 3.772 3.960 0.000 0.000 0.685 72 G C 0.130 175.056 174.900 0.043 0.000 1.216 72 G CA -0.613 44.498 45.100 0.019 0.000 0.790 72 G HN 0.107 nan 8.290 nan 0.000 0.631 73 I N 1.871 122.469 120.570 0.047 0.000 2.462 73 I HA -0.243 3.927 4.170 0.000 0.000 0.259 73 I C 2.814 178.950 176.117 0.032 0.000 1.156 73 I CA 3.058 64.384 61.300 0.043 0.000 1.417 73 I CB -0.046 37.973 38.000 0.032 0.000 1.088 73 I HN 1.109 nan 8.210 nan 0.000 0.442 74 S N -0.965 114.751 115.700 0.027 0.000 2.382 74 S HA -0.235 4.235 4.470 0.000 0.000 0.228 74 S C 2.119 176.737 174.600 0.031 0.000 1.027 74 S CA 1.650 59.864 58.200 0.023 0.000 0.991 74 S CB -1.513 61.696 63.200 0.014 0.000 0.823 74 S HN 0.649 nan 8.310 nan 0.000 0.469 75 T N -0.224 114.358 114.554 0.047 0.000 2.788 75 T HA -0.015 4.335 4.350 0.000 0.000 0.268 75 T C 2.025 176.765 174.700 0.067 0.000 1.044 75 T CA 1.500 63.649 62.100 0.082 0.000 1.139 75 T CB -0.942 68.015 68.868 0.149 0.000 0.867 75 T HN 0.396 nan 8.240 nan 0.000 0.454 76 S N 1.395 117.121 115.700 0.044 0.000 2.368 76 S HA 0.073 4.543 4.470 0.000 0.000 0.224 76 S C 1.822 176.417 174.600 -0.007 0.000 1.029 76 S CA 0.829 59.033 58.200 0.007 0.000 0.988 76 S CB -0.504 62.696 63.200 -0.001 0.000 0.838 76 S HN 0.343 nan 8.310 nan 0.000 0.462 77 L N 1.854 123.077 121.223 0.000 0.000 2.156 77 L HA 0.046 4.386 4.340 0.000 0.000 0.208 77 L C 1.898 178.763 176.870 -0.009 0.000 1.095 77 L CA 1.675 56.509 54.840 -0.010 0.000 0.770 77 L CB -0.422 41.635 42.059 -0.003 0.000 0.914 77 L HN 0.101 nan 8.230 nan 0.000 0.439 78 K N -1.071 119.334 120.400 0.009 0.000 2.025 78 K HA -0.158 4.162 4.320 0.000 0.000 0.207 78 K C 1.991 178.599 176.600 0.014 0.000 1.049 78 K CA 1.242 57.536 56.287 0.012 0.000 0.933 78 K CB -0.411 32.107 32.500 0.030 0.000 0.714 78 K HN 0.163 nan 8.250 nan 0.000 0.438 79 L N 0.987 122.227 121.223 0.028 0.000 1.955 79 L HA -0.136 4.204 4.340 0.000 0.000 0.213 79 L C 2.461 179.349 176.870 0.029 0.000 1.072 79 L CA 2.148 57.010 54.840 0.037 0.000 0.755 79 L CB -1.439 40.627 42.059 0.012 0.000 0.888 79 L HN 0.314 nan 8.230 nan 0.000 0.432 80 G N -0.949 107.839 108.800 -0.021 0.000 2.503 80 G HA2 -0.323 3.637 3.960 0.000 0.000 0.221 80 G HA3 -0.323 3.637 3.960 0.000 0.000 0.221 80 G C 1.646 176.563 174.900 0.028 0.000 1.131 80 G CA 1.151 46.230 45.100 -0.035 0.000 0.756 80 G HN 0.377 nan 8.290 nan 0.000 0.572 81 L N 0.724 121.939 121.223 -0.013 0.000 2.093 81 L HA 0.048 4.388 4.340 0.000 0.000 0.208 81 L C 2.923 179.743 176.870 -0.084 0.000 1.085 81 L CA 1.536 56.317 54.840 -0.099 0.000 0.755 81 L CB -0.469 41.477 42.059 -0.187 0.000 0.904 81 L HN 0.201 nan 8.230 nan 0.000 0.435 82 R N -1.416 119.076 120.500 -0.013 0.000 2.117 82 R HA -0.210 4.130 4.340 0.000 0.000 0.243 82 R C 2.062 178.306 176.300 -0.093 0.000 1.143 82 R CA 1.732 57.817 56.100 -0.024 0.000 0.968 82 R CB -0.731 29.581 30.300 0.020 0.000 0.863 82 R HN 0.286 nan 8.270 nan 0.000 0.444 83 F N -0.845 118.919 119.950 -0.311 0.000 2.699 83 F HA -0.015 4.512 4.527 0.000 0.000 0.298 83 F C 0.922 176.287 175.800 -0.726 0.000 1.154 83 F CA 0.871 58.544 58.000 -0.543 0.000 1.457 83 F CB 0.237 38.756 39.000 -0.801 0.000 1.106 83 F HN -0.086 nan 8.300 nan 0.000 0.585 84 F N -1.544 118.353 119.950 -0.089 0.000 2.798 84 F HA 0.243 4.770 4.527 0.000 0.000 0.328 84 F C 1.777 177.620 175.800 0.071 0.000 1.098 84 F CA -0.002 57.883 58.000 -0.190 0.000 1.172 84 F CB -1.109 37.577 39.000 -0.523 0.000 1.072 84 F HN -0.250 nan 8.300 nan 0.000 0.555 85 K N 0.697 121.167 120.400 0.117 0.000 2.374 85 K HA -0.206 4.114 4.320 0.000 0.000 0.202 85 K C 1.301 178.125 176.600 0.374 0.000 1.044 85 K CA 2.221 58.604 56.287 0.161 0.000 0.933 85 K CB -1.994 30.556 32.500 0.085 0.000 0.745 85 K HN 0.575 nan 8.250 nan 0.000 0.474 86 D N -1.746 118.890 120.400 0.394 0.000 2.379 86 D HA 0.319 4.959 4.640 0.000 0.000 0.208 86 D C 0.496 176.995 176.300 0.332 0.000 1.065 86 D CA -0.411 53.770 54.000 0.303 0.000 0.848 86 D CB -0.133 40.769 40.800 0.170 0.000 0.949 86 D HN 0.561 nan 8.370 nan 0.000 0.509 87 Y N 1.141 121.630 120.300 0.316 0.000 2.357 87 Y HA 0.240 4.790 4.550 0.000 0.000 0.340 87 Y C 1.508 177.577 175.900 0.282 0.000 1.260 87 Y CA -0.697 57.574 58.100 0.285 0.000 1.425 87 Y CB 0.915 39.545 38.460 0.283 0.000 1.326 87 Y HN -0.008 nan 8.280 nan 0.000 0.580 88 D N 0.613 121.198 120.400 0.308 0.000 2.144 88 D HA 0.084 4.724 4.640 0.000 0.000 0.200 88 D C 0.240 176.647 176.300 0.178 0.000 0.978 88 D CA 1.483 55.611 54.000 0.212 0.000 0.833 88 D CB 0.182 41.118 40.800 0.227 0.000 0.961 88 D HN 0.473 nan 8.370 nan 0.000 0.470 89 A N -0.387 122.580 122.820 0.244 0.000 2.586 89 A HA 0.516 4.836 4.320 0.000 0.000 0.291 89 A C -1.223 176.434 177.584 0.121 0.000 1.062 89 A CA -0.689 51.432 52.037 0.141 0.000 0.666 89 A CB 1.290 20.115 19.000 -0.292 0.000 1.281 89 A HN -0.009 nan 8.150 nan 0.000 0.421 90 V N -1.312 118.645 119.914 0.072 0.000 2.769 90 V HA 0.872 4.992 4.120 0.000 0.000 0.312 90 V C -0.821 175.165 176.094 -0.180 0.000 1.061 90 V CA -0.890 61.302 62.300 -0.181 0.000 0.931 90 V CB 1.529 33.226 31.823 -0.210 0.000 1.010 90 V HN 1.187 nan 8.190 nan 0.000 0.433 91 L N 4.325 125.400 121.223 -0.246 0.000 2.262 91 L HA 0.573 4.913 4.340 0.000 0.000 0.288 91 L C -0.158 176.596 176.870 -0.194 0.000 1.035 91 L CA -0.079 54.653 54.840 -0.180 0.000 0.820 91 L CB 1.315 43.282 42.059 -0.153 0.000 1.204 91 L HN 0.648 nan 8.230 nan 0.000 0.424 92 V N 6.252 126.090 119.914 -0.126 0.000 2.338 92 V HA 0.569 4.689 4.120 0.000 0.000 0.255 92 V C 0.716 176.746 176.094 -0.106 0.000 1.082 92 V CA -0.136 62.096 62.300 -0.113 0.000 0.951 92 V CB 0.111 31.898 31.823 -0.059 0.000 1.102 92 V HN 0.898 nan 8.190 nan 0.000 0.489 93 A N 6.096 128.805 122.820 -0.184 0.000 2.306 93 A HA 0.903 5.223 4.320 0.000 0.000 0.330 93 A C -0.608 176.916 177.584 -0.099 0.000 1.146 93 A CA -0.641 51.306 52.037 -0.150 0.000 0.827 93 A CB 0.891 19.655 19.000 -0.393 0.000 1.178 93 A HN 0.722 nan 8.150 nan 0.000 0.490 94 L N 1.393 122.599 121.223 -0.027 0.000 2.307 94 L HA 0.462 4.802 4.340 0.000 0.000 0.284 94 L C 1.563 178.428 176.870 -0.009 0.000 1.023 94 L CA -0.479 54.349 54.840 -0.020 0.000 0.810 94 L CB 1.828 43.889 42.059 0.003 0.000 1.231 94 L HN 0.929 nan 8.230 nan 0.000 0.423 95 G N 0.730 109.514 108.800 -0.027 0.000 2.509 95 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 95 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 95 G C 0.539 175.423 174.900 -0.026 0.000 1.124 95 G CA 0.051 45.137 45.100 -0.023 0.000 0.776 95 G HN 0.635 nan 8.290 nan 0.000 0.547 99 F N 0.793 120.729 119.950 -0.024 0.000 2.727 99 F HA 0.211 4.738 4.527 0.000 0.000 0.302 99 F C 1.118 176.883 175.800 -0.059 0.000 1.097 99 F CA -0.455 57.519 58.000 -0.043 0.000 1.330 99 F CB -0.009 38.967 39.000 -0.042 0.000 1.084 99 F HN -0.282 nan 8.300 nan 0.000 0.578 100 V N 1.406 121.351 119.914 0.052 0.000 2.599 100 V HA -0.026 4.094 4.120 0.000 0.000 0.300 100 V C 0.819 176.876 176.094 -0.062 0.000 1.034 100 V CA 0.201 62.502 62.300 0.000 0.000 1.115 100 V CB 0.351 32.170 31.823 -0.007 0.000 0.934 100 V HN 0.146 nan 8.190 nan 0.000 0.485 101 T N 5.127 119.653 114.554 -0.047 0.000 2.904 101 T HA 0.142 4.492 4.350 0.000 0.000 0.290 101 T C 1.201 175.839 174.700 -0.103 0.000 1.018 101 T CA -0.434 61.630 62.100 -0.060 0.000 1.075 101 T CB 1.132 69.983 68.868 -0.027 0.000 0.986 101 T HN 0.726 nan 8.240 nan 0.000 0.523 102 K N 0.938 121.276 120.400 -0.103 0.000 2.147 102 K HA -0.102 4.218 4.320 0.000 0.000 0.205 102 K C 2.187 178.751 176.600 -0.061 0.000 1.049 102 K CA 1.221 57.442 56.287 -0.110 0.000 0.936 102 K CB 0.087 32.538 32.500 -0.082 0.000 0.722 102 K HN 0.658 nan 8.250 nan 0.000 0.446 103 E N 0.558 120.737 120.200 -0.035 0.000 2.047 103 E HA -0.208 4.142 4.350 0.000 0.000 0.191 103 E C 1.218 177.816 176.600 -0.002 0.000 0.987 103 E CA 1.440 57.834 56.400 -0.011 0.000 0.799 103 E CB 0.089 29.788 29.700 -0.003 0.000 0.752 103 E HN 0.252 nan 8.360 nan 0.000 0.449 104 D N 0.247 120.642 120.400 -0.008 0.000 2.149 104 D HA -0.178 4.462 4.640 0.000 0.000 0.194 104 D C 2.047 178.356 176.300 0.015 0.000 1.001 104 D CA 1.165 55.170 54.000 0.009 0.000 0.849 104 D CB -0.304 40.497 40.800 0.001 0.000 0.939 104 D HN 0.121 nan 8.370 nan 0.000 0.449 105 V N 1.762 121.669 119.914 -0.012 0.000 2.261 105 V HA -0.238 3.882 4.120 0.000 0.000 0.246 105 V C 2.093 178.206 176.094 0.031 0.000 1.047 105 V CA 1.606 63.913 62.300 0.011 0.000 1.015 105 V CB -0.491 31.311 31.823 -0.035 0.000 0.642 105 V HN 0.179 nan 8.190 nan 0.000 0.446 106 N N 0.281 118.993 118.700 0.019 0.000 2.104 106 N HA -0.191 4.549 4.740 0.000 0.000 0.190 106 N C 1.798 177.334 175.510 0.043 0.000 1.024 106 N CA 1.457 54.526 53.050 0.031 0.000 0.853 106 N CB -0.325 38.176 38.487 0.022 0.000 1.008 106 N HN 0.524 nan 8.380 nan 0.000 0.424 107 K N 0.980 121.404 120.400 0.040 0.000 1.987 107 K HA -0.050 4.270 4.320 0.000 0.000 0.216 107 K C 2.178 178.815 176.600 0.062 0.000 1.051 107 K CA 1.141 57.458 56.287 0.050 0.000 0.942 107 K CB -0.331 32.200 32.500 0.052 0.000 0.722 107 K HN 0.113 nan 8.250 nan 0.000 0.444 108 I N 0.937 121.544 120.570 0.063 0.000 2.315 108 I HA -0.312 3.858 4.170 0.000 0.000 0.251 108 I C 2.148 178.308 176.117 0.073 0.000 1.125 108 I CA 1.332 62.671 61.300 0.066 0.000 1.392 108 I CB -0.323 37.711 38.000 0.057 0.000 1.065 108 I HN 0.217 nan 8.210 nan 0.000 0.424 109 I N 0.183 120.798 120.570 0.075 0.000 2.585 109 I HA -0.161 4.009 4.170 0.000 0.000 0.254 109 I C 1.968 178.171 176.117 0.144 0.000 1.129 109 I CA 1.152 62.514 61.300 0.103 0.000 1.455 109 I CB -0.389 37.660 38.000 0.082 0.000 1.111 109 I HN 0.215 nan 8.210 nan 0.000 0.433 110 N N 0.271 119.029 118.700 0.097 0.000 2.188 110 N HA -0.155 4.585 4.740 0.000 0.000 0.184 110 N C 1.398 176.953 175.510 0.075 0.000 1.018 110 N CA 1.664 54.760 53.050 0.077 0.000 0.858 110 N CB -0.049 38.468 38.487 0.050 0.000 0.989 110 N HN 0.362 nan 8.380 nan 0.000 0.426 111 T N -1.719 112.886 114.554 0.084 0.000 3.380 111 T HA 0.018 4.368 4.350 0.000 0.000 0.250 111 T C -0.017 174.748 174.700 0.108 0.000 1.082 111 T CA -0.307 61.828 62.100 0.059 0.000 0.968 111 T CB -0.813 68.078 68.868 0.039 0.000 1.027 111 T HN 0.073 nan 8.240 nan 0.000 0.575 112 F N 2.670 122.603 119.950 -0.029 0.000 2.425 112 F HA 0.629 5.156 4.527 0.000 0.000 0.354 112 F C 0.381 176.159 175.800 -0.036 0.000 1.162 112 F CA -1.821 56.159 58.000 -0.033 0.000 1.250 112 F CB -0.705 38.287 39.000 -0.013 0.000 1.579 112 F HN 0.247 nan 8.300 nan 0.000 0.589 113 K N 4.500 124.744 120.400 -0.260 0.000 2.117 113 K HA 0.441 4.761 4.320 0.000 0.000 0.240 113 K C -2.049 174.269 176.600 -0.469 0.000 1.031 113 K CA -1.024 55.063 56.287 -0.334 0.000 0.909 113 K CB -0.968 31.428 32.500 -0.174 0.000 1.097 113 K HN 0.365 nan 8.250 nan 0.000 0.492 114 P HA -0.069 nan 4.420 nan 0.000 0.229 114 P C -0.220 176.973 177.300 -0.179 0.000 1.150 114 P CA 1.243 64.185 63.100 -0.264 0.000 0.765 114 P CB 0.245 31.841 31.700 -0.174 0.000 0.783 115 N N -2.842 115.769 118.700 -0.148 0.000 2.177 115 N HA 0.074 4.814 4.740 0.000 0.000 0.218 115 N C -0.703 174.777 175.510 -0.049 0.000 1.182 115 N CA -0.094 52.906 53.050 -0.083 0.000 0.882 115 N CB 0.177 38.624 38.487 -0.066 0.000 1.052 115 N HN 0.025 nan 8.380 nan 0.000 0.519 116 c N 1.006 119.576 118.600 -0.051 0.000 2.514 116 c HA 0.252 4.822 4.570 0.000 0.000 0.392 116 c C 1.531 175.733 174.090 0.188 0.000 1.294 116 c CA -0.468 55.906 56.329 0.075 0.000 1.957 116 c CB 0.622 43.243 42.510 0.184 0.000 2.541 116 c HN 0.381 nan 8.230 nan 0.000 0.569 117 K N 1.227 121.701 120.400 0.123 0.000 2.353 117 K HA 0.408 4.728 4.320 0.000 0.000 0.195 117 K C 0.388 177.036 176.600 0.079 0.000 1.031 117 K CA 0.291 56.637 56.287 0.099 0.000 1.079 117 K CB 0.404 32.932 32.500 0.047 0.000 0.857 117 K HN 0.827 nan 8.250 nan 0.000 0.535 118 A N 0.175 123.050 122.820 0.091 0.000 2.567 118 A HA 0.522 4.842 4.320 0.000 0.000 0.291 118 A C -1.705 175.912 177.584 0.055 0.000 1.048 118 A CA -0.665 51.390 52.037 0.030 0.000 0.661 118 A CB 1.373 20.395 19.000 0.037 0.000 1.288 118 A HN -0.114 nan 8.150 nan 0.000 0.424 119 V N 1.205 121.132 119.914 0.022 0.000 2.686 119 V HA 0.555 4.676 4.120 0.000 0.000 0.306 119 V C -0.830 175.309 176.094 0.074 0.000 1.065 119 V CA -0.198 62.133 62.300 0.053 0.000 0.894 119 V CB 1.717 33.570 31.823 0.050 0.000 1.004 119 V HN 0.713 nan 8.190 nan 0.000 0.424 120 I N 6.896 127.551 120.570 0.142 0.000 2.418 120 I HA 0.427 4.597 4.170 0.000 0.000 0.287 120 I C -2.371 173.844 176.117 0.164 0.000 1.008 120 I CA -2.017 59.370 61.300 0.145 0.000 1.104 120 I CB 2.987 41.084 38.000 0.161 0.000 1.264 120 I HN 0.420 nan 8.210 nan 0.000 0.438 121 P HA 0.185 nan 4.420 nan 0.000 0.274 121 P C -0.748 176.620 177.300 0.114 0.000 1.231 121 P CA -0.017 63.153 63.100 0.118 0.000 0.790 121 P CB 1.209 32.965 31.700 0.092 0.000 0.951 122 T N -1.197 113.428 114.554 0.119 0.000 2.900 122 T HA 0.523 4.873 4.350 0.000 0.000 0.303 122 T C -1.393 173.395 174.700 0.146 0.000 1.142 122 T CA -0.626 61.532 62.100 0.098 0.000 1.007 122 T CB 1.476 70.368 68.868 0.040 0.000 1.156 122 T HN 0.612 nan 8.240 nan 0.000 0.490 123 H N 1.136 120.214 119.070 0.013 0.000 3.017 123 H HA 0.408 4.964 4.556 0.000 0.000 0.340 123 H C -0.586 174.742 175.328 -0.001 0.000 1.014 123 H CA -0.572 55.482 56.048 0.010 0.000 1.341 123 H CB 0.809 30.580 29.762 0.015 0.000 1.739 123 H HN 0.671 nan 8.280 nan 0.000 0.506 124 K N 4.007 124.141 120.400 -0.442 0.000 3.156 124 K HA -0.193 4.127 4.320 0.000 0.000 0.266 124 K C 0.949 177.470 176.600 -0.133 0.000 0.966 124 K CA 1.194 57.300 56.287 -0.302 0.000 0.719 124 K CB -2.066 30.228 32.500 -0.343 0.000 1.333 124 K HN 1.295 nan 8.250 nan 0.000 0.468 125 G N -0.678 108.064 108.800 -0.096 0.000 2.159 125 G HA2 -0.309 3.651 3.960 0.000 0.000 0.256 125 G HA3 -0.309 3.651 3.960 0.000 0.000 0.256 125 G C -0.170 174.707 174.900 -0.038 0.000 0.977 125 G CA 0.607 45.668 45.100 -0.066 0.000 0.652 125 G HN 0.477 nan 8.290 nan 0.000 0.531 126 E N 0.148 120.343 120.200 -0.009 0.000 2.256 126 E HA 0.555 4.905 4.350 0.000 0.000 0.267 126 E C 0.175 176.795 176.600 0.034 0.000 0.892 126 E CA -1.189 55.221 56.400 0.017 0.000 0.775 126 E CB 1.258 30.984 29.700 0.043 0.000 1.207 126 E HN 0.364 nan 8.360 nan 0.000 0.420 127 R N 1.223 121.741 120.500 0.031 0.000 2.368 127 R HA 0.639 4.979 4.340 0.000 0.000 0.302 127 R C -0.065 176.269 176.300 0.057 0.000 1.002 127 R CA -0.583 55.544 56.100 0.045 0.000 0.929 127 R CB 1.296 31.618 30.300 0.038 0.000 1.073 127 R HN 0.616 nan 8.270 nan 0.000 0.464 128 G N 1.316 110.157 108.800 0.068 0.000 3.211 128 G HA2 0.399 4.359 3.960 0.000 0.000 0.167 128 G HA3 0.399 4.359 3.960 0.000 0.000 0.167 128 G C -0.838 174.098 174.900 0.061 0.000 1.212 128 G CA -0.696 44.443 45.100 0.065 0.000 0.928 128 G HN 0.574 nan 8.290 nan 0.000 0.607 129 N N 0.243 118.980 118.700 0.062 0.000 2.455 129 N HA 0.483 5.223 4.740 0.000 0.000 0.278 129 N C -2.965 172.592 175.510 0.078 0.000 1.291 129 N CA -0.951 52.136 53.050 0.061 0.000 0.780 129 N CB 2.800 41.318 38.487 0.052 0.000 1.520 129 N HN 0.244 nan 8.380 nan 0.000 0.486 130 P HA 0.151 nan 4.420 nan 0.000 0.274 130 P C -0.543 176.783 177.300 0.044 0.000 1.231 130 P CA -0.201 62.940 63.100 0.068 0.000 0.790 130 P CB 0.996 32.758 31.700 0.104 0.000 0.951 131 V N 3.925 123.849 119.914 0.017 0.000 2.407 131 V HA 0.122 4.242 4.120 0.000 0.000 0.278 131 V C 0.620 176.697 176.094 -0.029 0.000 1.037 131 V CA -0.762 61.544 62.300 0.010 0.000 0.900 131 V CB 1.193 33.025 31.823 0.015 0.000 0.983 131 V HN 0.470 nan 8.190 nan 0.000 0.459 132 L N 7.410 128.602 121.223 -0.052 0.000 2.281 132 L HA 0.527 4.867 4.340 0.000 0.000 0.285 132 L C -0.439 176.337 176.870 -0.158 0.000 1.074 132 L CA 0.369 55.122 54.840 -0.146 0.000 0.817 132 L CB 0.643 42.575 42.059 -0.212 0.000 1.168 132 L HN 0.536 nan 8.230 nan 0.000 0.434 133 I N 4.703 125.193 120.570 -0.133 0.000 2.389 133 I HA 0.221 4.391 4.170 0.000 0.000 0.288 133 I C 0.512 176.577 176.117 -0.086 0.000 0.999 133 I CA -0.447 60.819 61.300 -0.056 0.000 1.129 133 I CB 1.997 40.037 38.000 0.067 0.000 1.288 133 I HN 0.667 nan 8.210 nan 0.000 0.444 134 S N 4.192 119.796 115.700 -0.161 0.000 2.614 134 S HA 0.346 4.816 4.470 0.000 0.000 0.265 134 S C 1.383 175.675 174.600 -0.514 0.000 1.303 134 S CA -0.082 57.997 58.200 -0.202 0.000 1.000 134 S CB 1.534 64.779 63.200 0.075 0.000 0.935 134 S HN 0.717 nan 8.310 nan 0.000 0.551 135 K N 1.426 121.352 120.400 -0.791 0.000 2.089 135 K HA -0.176 4.144 4.320 0.000 0.000 0.210 135 K C 2.460 178.534 176.600 -0.877 0.000 1.048 135 K CA 2.461 57.823 56.287 -1.542 0.000 0.926 135 K CB -2.083 30.046 32.500 -0.619 0.000 0.714 135 K HN 1.096 nan 8.250 nan 0.000 0.448 136 S N 0.447 115.919 115.700 -0.381 0.000 2.423 136 S HA -0.108 4.362 4.470 0.000 0.000 0.238 136 S C 1.756 176.284 174.600 -0.120 0.000 1.028 136 S CA 1.529 59.623 58.200 -0.176 0.000 1.000 136 S CB -0.123 63.027 63.200 -0.082 0.000 0.797 136 S HN 0.353 nan 8.310 nan 0.000 0.487 137 L N -0.344 120.795 121.223 -0.140 0.000 2.554 137 L HA 0.334 4.674 4.340 0.000 0.000 0.225 137 L C 1.773 178.744 176.870 0.169 0.000 1.104 137 L CA 0.337 55.188 54.840 0.018 0.000 0.866 137 L CB -1.414 40.673 42.059 0.047 0.000 1.047 137 L HN 0.186 nan 8.230 nan 0.000 0.468 138 F N 1.989 121.962 119.950 0.040 0.000 2.045 138 F HA -0.299 4.228 4.527 0.000 0.000 0.297 138 F C 2.461 178.284 175.800 0.038 0.000 1.114 138 F CA 1.441 59.467 58.000 0.043 0.000 1.207 138 F CB -1.577 37.459 39.000 0.059 0.000 0.964 138 F HN 0.379 nan 8.300 nan 0.000 0.486 139 N N 0.563 119.409 118.700 0.243 0.000 2.091 139 N HA -0.271 4.469 4.740 0.000 0.000 0.193 139 N C 1.683 177.255 175.510 0.103 0.000 1.021 139 N CA 2.166 55.298 53.050 0.138 0.000 0.862 139 N CB -1.191 37.353 38.487 0.094 0.000 1.018 139 N HN 0.491 nan 8.380 nan 0.000 0.429 140 E N 2.472 122.731 120.200 0.100 0.000 2.077 140 E HA -0.068 4.282 4.350 0.000 0.000 0.193 140 E C 2.077 178.722 176.600 0.074 0.000 0.989 140 E CA 1.369 57.813 56.400 0.074 0.000 0.800 140 E CB -0.965 28.774 29.700 0.064 0.000 0.746 140 E HN 0.740 nan 8.360 nan 0.000 0.452 141 I N -2.188 118.442 120.570 0.100 0.000 3.444 141 I HA 0.071 4.241 4.170 0.000 0.000 0.287 141 I C 1.806 177.959 176.117 0.059 0.000 1.302 141 I CA 1.249 62.596 61.300 0.078 0.000 1.368 141 I CB 0.105 38.159 38.000 0.090 0.000 1.048 141 I HN 0.208 nan 8.210 nan 0.000 0.487 142 E N 1.758 121.999 120.200 0.067 0.000 2.230 142 E HA -0.063 4.287 4.350 0.000 0.000 0.192 142 E C 2.325 178.946 176.600 0.034 0.000 0.987 142 E CA 1.015 57.444 56.400 0.049 0.000 0.841 142 E CB 0.096 29.832 29.700 0.060 0.000 0.783 142 E HN 0.718 nan 8.360 nan 0.000 0.481 143 K N 0.794 121.216 120.400 0.035 0.000 2.361 143 K HA 0.070 4.390 4.320 0.000 0.000 0.196 143 K C 0.879 177.489 176.600 0.016 0.000 1.039 143 K CA 0.073 56.374 56.287 0.023 0.000 1.001 143 K CB -0.496 32.019 32.500 0.024 0.000 0.795 143 K HN -0.033 nan 8.250 nan 0.000 0.495 144 L N 1.897 123.133 121.223 0.022 0.000 2.559 144 L HA 0.158 4.498 4.340 0.000 0.000 0.282 144 L C 0.231 177.105 176.870 0.006 0.000 1.232 144 L CA 0.609 55.459 54.840 0.017 0.000 0.885 144 L CB 0.301 42.374 42.059 0.024 0.000 1.131 144 L HN 0.409 nan 8.230 nan 0.000 0.498 145 R N 2.911 123.411 120.500 -0.000 0.000 2.626 145 R HA 0.656 4.996 4.340 0.000 0.000 0.274 145 R C -0.250 176.043 176.300 -0.012 0.000 1.031 145 R CA -0.243 55.850 56.100 -0.012 0.000 0.898 145 R CB 1.897 32.185 30.300 -0.021 0.000 1.222 145 R HN 0.959 nan 8.270 nan 0.000 0.455 146 G N 1.772 110.561 108.800 -0.018 0.000 2.500 146 G HA2 -0.248 3.712 3.960 0.000 0.000 0.209 146 G HA3 -0.248 3.712 3.960 0.000 0.000 0.209 146 G C -0.766 174.131 174.900 -0.005 0.000 1.283 146 G CA -0.122 44.968 45.100 -0.016 0.000 0.960 146 G HN 0.625 nan 8.290 nan 0.000 0.528 147 D N 0.440 120.839 120.400 -0.002 0.000 2.881 147 D HA 0.410 5.050 4.640 0.000 0.000 0.240 147 D C 1.191 177.499 176.300 0.013 0.000 1.249 147 D CA 0.635 54.641 54.000 0.009 0.000 0.839 147 D CB -0.327 40.479 40.800 0.010 0.000 1.042 147 D HN 0.947 nan 8.370 nan 0.000 0.475 148 V N -3.205 116.716 119.914 0.011 0.000 3.096 148 V HA 1.045 5.165 4.120 0.000 0.000 0.319 148 V C 0.901 177.006 176.094 0.017 0.000 1.082 148 V CA -0.169 62.139 62.300 0.014 0.000 1.022 148 V CB 1.520 33.350 31.823 0.012 0.000 1.103 148 V HN 0.126 nan 8.190 nan 0.000 0.455 149 G N -0.449 108.362 108.800 0.020 0.000 3.078 149 G HA2 0.510 4.470 3.960 0.000 0.000 0.131 149 G HA3 0.510 4.470 3.960 0.000 0.000 0.131 149 G C 0.846 175.761 174.900 0.025 0.000 1.219 149 G CA 0.478 45.590 45.100 0.021 0.000 1.319 149 G HN 1.224 nan 8.290 nan 0.000 0.653 150 A N 0.241 123.075 122.820 0.024 0.000 1.865 150 A HA -0.050 4.270 4.320 0.000 0.000 0.217 150 A C 2.282 179.884 177.584 0.031 0.000 1.191 150 A CA 2.567 54.621 52.037 0.028 0.000 0.623 150 A CB -0.763 18.251 19.000 0.024 0.000 0.826 150 A HN 0.575 nan 8.150 nan 0.000 0.444 151 R N -0.360 120.157 120.500 0.028 0.000 2.122 151 R HA -0.171 4.169 4.340 0.000 0.000 0.236 151 R C 1.964 178.282 176.300 0.028 0.000 1.129 151 R CA 2.427 58.544 56.100 0.028 0.000 0.925 151 R CB -0.755 29.560 30.300 0.025 0.000 0.850 151 R HN 0.279 nan 8.270 nan 0.000 0.431 152 V N 2.503 122.433 119.914 0.026 0.000 2.380 152 V HA -0.305 3.815 4.120 0.000 0.000 0.251 152 V C 2.339 178.450 176.094 0.029 0.000 1.063 152 V CA 2.279 64.594 62.300 0.025 0.000 1.055 152 V CB -0.689 31.147 31.823 0.022 0.000 0.657 152 V HN 0.536 nan 8.190 nan 0.000 0.455 153 I N -2.382 118.208 120.570 0.034 0.000 2.406 153 I HA -0.115 4.055 4.170 0.000 0.000 0.249 153 I C 2.330 178.472 176.117 0.040 0.000 1.122 153 I CA 1.429 62.753 61.300 0.040 0.000 1.431 153 I CB -0.600 37.429 38.000 0.050 0.000 1.087 153 I HN 0.178 nan 8.210 nan 0.000 0.424 154 L N 1.537 122.784 121.223 0.041 0.000 2.046 154 L HA -0.162 4.178 4.340 0.000 0.000 0.208 154 L C 2.382 179.277 176.870 0.042 0.000 1.077 154 L CA 1.331 56.198 54.840 0.045 0.000 0.747 154 L CB -0.907 41.181 42.059 0.048 0.000 0.896 154 L HN 0.337 nan 8.230 nan 0.000 0.432 155 N N 0.618 119.340 118.700 0.036 0.000 2.430 155 N HA -0.194 4.546 4.740 0.000 0.000 0.186 155 N C 1.923 177.451 175.510 0.030 0.000 1.032 155 N CA 1.657 54.726 53.050 0.032 0.000 0.893 155 N CB -0.218 38.285 38.487 0.026 0.000 0.957 155 N HN 0.407 nan 8.380 nan 0.000 0.442 156 K N 1.294 121.713 120.400 0.031 0.000 2.365 156 K HA 0.017 4.337 4.320 0.000 0.000 0.199 156 K C 1.262 177.880 176.600 0.030 0.000 1.045 156 K CA 0.767 57.071 56.287 0.029 0.000 0.962 156 K CB -0.780 31.738 32.500 0.030 0.000 0.759 156 K HN 0.535 nan 8.250 nan 0.000 0.469 157 I N -4.017 116.574 120.570 0.035 0.000 2.676 157 I HA 0.667 4.837 4.170 0.000 0.000 0.309 157 I C 0.169 176.309 176.117 0.039 0.000 0.990 157 I CA -1.304 60.017 61.300 0.035 0.000 1.168 157 I CB 1.774 39.797 38.000 0.040 0.000 1.343 157 I HN 0.042 nan 8.210 nan 0.000 0.482 158 K N 3.949 124.370 120.400 0.036 0.000 2.249 158 K HA 0.310 4.630 4.320 0.000 0.000 0.280 158 K C 0.530 177.162 176.600 0.053 0.000 1.033 158 K CA -0.154 56.156 56.287 0.038 0.000 0.946 158 K CB 0.709 33.227 32.500 0.030 0.000 1.005 158 K HN 0.871 nan 8.250 nan 0.000 0.469 159 I N 1.922 122.530 120.570 0.063 0.000 2.479 159 I HA -0.302 3.868 4.170 0.000 0.000 0.258 159 I C 2.551 178.727 176.117 0.097 0.000 1.165 159 I CA 2.473 63.831 61.300 0.096 0.000 1.422 159 I CB -0.144 37.914 38.000 0.096 0.000 1.087 159 I HN 0.893 nan 8.210 nan 0.000 0.441 160 E N 0.712 120.949 120.200 0.062 0.000 2.204 160 E HA -0.245 4.105 4.350 0.000 0.000 0.195 160 E C 1.695 178.311 176.600 0.027 0.000 0.990 160 E CA 1.561 57.987 56.400 0.044 0.000 0.821 160 E CB -0.611 29.106 29.700 0.029 0.000 0.750 160 E HN 0.803 nan 8.360 nan 0.000 0.477 161 E N -1.354 118.866 120.200 0.033 0.000 2.501 161 E HA 0.330 4.680 4.350 0.000 0.000 0.200 161 E C 0.014 176.632 176.600 0.030 0.000 1.016 161 E CA -0.340 56.072 56.400 0.021 0.000 0.921 161 E CB 0.466 30.179 29.700 0.023 0.000 1.034 161 E HN 0.477 nan 8.360 nan 0.000 0.468 162 L N 1.168 122.420 121.223 0.049 0.000 2.298 162 L HA 0.392 4.732 4.340 0.000 0.000 0.284 162 L C -0.637 176.211 176.870 -0.037 0.000 1.013 162 L CA -0.542 54.342 54.840 0.074 0.000 0.824 162 L CB 0.572 42.725 42.059 0.157 0.000 1.221 162 L HN 0.033 nan 8.230 nan 0.000 0.418 163 c N 3.850 122.366 118.600 -0.140 0.000 2.328 163 c HA 0.808 5.378 4.570 0.000 0.000 0.378 163 c C -0.305 173.540 174.090 -0.408 0.000 1.249 163 c CA -0.544 55.480 56.329 -0.508 0.000 2.204 163 c CB 0.837 43.199 42.510 -0.248 0.000 2.218 163 c HN 0.842 nan 8.230 nan 0.000 0.564 164 F N 0.154 120.138 119.950 0.056 0.000 2.799 164 F HA 0.800 5.327 4.527 0.000 0.000 0.316 164 F C -1.044 174.784 175.800 0.047 0.000 1.155 164 F CA -1.218 56.812 58.000 0.050 0.000 0.916 164 F CB 0.863 39.887 39.000 0.040 0.000 1.294 164 F HN 0.509 nan 8.300 nan 0.000 0.447 165 I N -1.600 119.152 120.570 0.303 0.000 2.984 165 I HA 0.523 4.693 4.170 0.000 0.000 0.303 165 I C -1.527 174.689 176.117 0.165 0.000 1.381 165 I CA -0.863 60.561 61.300 0.207 0.000 0.988 165 I CB 1.893 39.967 38.000 0.124 0.000 1.307 165 I HN 0.796 nan 8.210 nan 0.000 0.460 166 E N 1.720 121.999 120.200 0.131 0.000 2.266 166 E HA 0.570 4.920 4.350 0.000 0.000 0.277 166 E C -1.072 175.598 176.600 0.117 0.000 1.018 166 E CA -0.165 56.306 56.400 0.118 0.000 0.840 166 E CB 2.054 31.809 29.700 0.091 0.000 1.082 166 E HN 0.726 nan 8.360 nan 0.000 0.395 167 C N 0.868 120.251 119.300 0.138 0.000 3.235 167 C HA 0.416 4.876 4.460 0.000 0.000 0.351 167 C C 0.729 175.784 174.990 0.108 0.000 1.520 167 C CA -0.870 58.208 59.018 0.099 0.000 1.474 167 C CB 1.088 28.868 27.740 0.067 0.000 2.019 167 C HN 0.889 nan 8.230 nan 0.000 0.446 168 S N 0.231 115.933 115.700 0.004 0.000 2.598 168 S HA 0.021 4.491 4.470 0.000 0.000 0.256 168 S C 0.856 175.185 174.600 -0.452 0.000 1.350 168 S CA 0.536 58.663 58.200 -0.122 0.000 0.984 168 S CB 0.128 63.277 63.200 -0.085 0.000 0.930 168 S HN 0.904 nan 8.310 nan 0.000 0.577 169 E N 0.843 120.551 120.200 -0.819 0.000 2.265 169 E HA -0.069 4.281 4.350 0.000 0.000 0.196 169 E C 1.928 178.328 176.600 -0.332 0.000 0.996 169 E CA 0.897 56.703 56.400 -0.989 0.000 0.832 169 E CB -1.082 28.256 29.700 -0.603 0.000 0.756 169 E HN 0.899 nan 8.360 nan 0.000 0.491 170 G N 0.823 109.514 108.800 -0.181 0.000 2.469 170 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 170 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 170 G C 1.555 176.470 174.900 0.025 0.000 1.136 170 G CA 0.754 45.855 45.100 0.002 0.000 0.759 170 G HN 0.280 nan 8.290 nan 0.000 0.562 171 V N 0.188 120.091 119.914 -0.019 0.000 3.330 171 V HA 0.032 4.152 4.120 0.000 0.000 0.273 171 V C 2.196 178.315 176.094 0.041 0.000 1.179 171 V CA 1.255 63.571 62.300 0.026 0.000 1.174 171 V CB -0.142 31.703 31.823 0.037 0.000 0.794 171 V HN 0.413 nan 8.190 nan 0.000 0.527 172 L N -1.654 119.583 121.223 0.023 0.000 2.803 172 L HA 0.362 4.702 4.340 0.000 0.000 0.246 172 L C 0.498 177.401 176.870 0.055 0.000 1.100 172 L CA -0.028 54.839 54.840 0.046 0.000 0.919 172 L CB 0.499 42.594 42.059 0.059 0.000 1.285 172 L HN 0.072 nan 8.230 nan 0.000 0.522 173 I N 1.394 122.003 120.570 0.065 0.000 2.363 173 I HA -0.015 4.155 4.170 0.000 0.000 0.292 173 I C 0.371 176.598 176.117 0.184 0.000 1.075 173 I CA 0.117 61.484 61.300 0.111 0.000 1.333 173 I CB 0.550 38.608 38.000 0.098 0.000 1.415 173 I HN 0.192 nan 8.210 nan 0.000 0.502 174 D N 6.208 126.688 120.400 0.134 0.000 2.402 174 D HA 0.159 4.799 4.640 0.000 0.000 0.216 174 D C 0.816 177.188 176.300 0.121 0.000 1.128 174 D CA -0.409 53.659 54.000 0.113 0.000 0.833 174 D CB 0.591 41.434 40.800 0.072 0.000 0.971 174 D HN 0.264 nan 8.370 nan 0.000 0.503 175 I N 0.000 120.684 120.570 0.190 0.000 2.984 175 I HA 0.000 4.170 4.170 0.000 0.000 0.288 175 I CA 0.000 61.410 61.300 0.183 0.000 1.566 175 I CB 0.000 38.090 38.000 0.149 0.000 1.214 175 I HN 0.000 nan 8.210 nan 0.000 0.494