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 3iam_1_G DATA FIRST_RESID 26 DATA SEQUENCE YPDAPVALKP RFHGRHVLTR HPNGLEKCIG CSLCAAACPA YAIYVEPAEN DATA SEQUENCE DPENPVSAGE RYAKVYEINM LRCIFCGLCE EACPTGAIVL GYDFEMADYE DATA SEQUENCE YSDLVYGKED MLVDVVGTKP QRREAKRTGK PVKVGYVVPY VRPELEGFKA DATA SEQUENCE PTEG 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.915 175.900 0.024 0.000 1.272 26 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 26 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 27 P HA 0.106 nan 4.420 nan 0.000 0.258 27 P C 0.717 178.086 177.300 0.115 0.000 1.319 27 P CA 1.057 64.236 63.100 0.130 0.000 0.785 27 P CB 0.429 32.181 31.700 0.086 0.000 1.252 28 D N -0.862 119.641 120.400 0.173 0.000 2.422 28 D HA 0.140 4.780 4.640 0.000 0.000 0.218 28 D C 0.604 176.976 176.300 0.120 0.000 1.047 28 D CA 0.311 54.394 54.000 0.137 0.000 0.885 28 D CB 0.480 41.365 40.800 0.143 0.000 1.035 28 D HN 0.018 nan 8.370 nan 0.000 0.502 29 A N 2.518 125.422 122.820 0.140 0.000 2.267 29 A HA 0.506 4.826 4.320 0.000 0.000 0.315 29 A C -2.395 175.137 177.584 -0.085 0.000 1.297 29 A CA -1.217 50.783 52.037 -0.062 0.000 0.865 29 A CB 0.708 19.486 19.000 -0.369 0.000 1.165 29 A HN -0.147 nan 8.150 nan 0.000 0.513 30 P HA 0.011 nan 4.420 nan 0.000 0.263 30 P C -0.108 177.172 177.300 -0.033 0.000 1.175 30 P CA 0.265 63.363 63.100 -0.003 0.000 0.761 30 P CB 0.420 32.119 31.700 -0.001 0.000 0.794 31 V N 3.105 123.033 119.914 0.023 0.000 2.470 31 V HA 0.205 4.325 4.120 0.000 0.000 0.276 31 V C 1.028 177.059 176.094 -0.104 0.000 1.040 31 V CA -0.163 62.094 62.300 -0.071 0.000 1.008 31 V CB 0.346 32.093 31.823 -0.126 0.000 0.990 31 V HN 0.697 nan 8.190 nan 0.000 0.477 32 A N 7.559 130.283 122.820 -0.161 0.000 2.343 32 A HA 0.679 4.999 4.320 0.000 0.000 0.305 32 A C -0.434 176.986 177.584 -0.273 0.000 1.308 32 A CA -0.350 51.577 52.037 -0.184 0.000 0.949 32 A CB -0.332 18.573 19.000 -0.158 0.000 1.148 32 A HN 0.733 nan 8.150 nan 0.000 0.545 33 L N 2.072 123.079 121.223 -0.359 0.000 2.352 33 L HA 0.540 4.880 4.340 0.000 0.000 0.269 33 L C 0.333 176.995 176.870 -0.345 0.000 1.034 33 L CA -0.957 53.609 54.840 -0.456 0.000 0.806 33 L CB 0.502 42.112 42.059 -0.748 0.000 1.244 33 L HN 0.370 nan 8.230 nan 0.000 0.447 34 K N 1.829 122.089 120.400 -0.233 0.000 2.168 34 K HA 0.252 4.572 4.320 0.000 0.000 0.258 34 K C -1.721 174.834 176.600 -0.075 0.000 1.010 34 K CA -1.933 54.263 56.287 -0.151 0.000 0.929 34 K CB 0.538 32.996 32.500 -0.070 0.000 0.998 34 K HN 0.348 nan 8.250 nan 0.000 0.479 35 P HA -0.101 nan 4.420 nan 0.000 0.220 35 P C 0.831 178.298 177.300 0.279 0.000 1.148 35 P CA 1.208 64.353 63.100 0.074 0.000 0.803 35 P CB 0.349 32.058 31.700 0.015 0.000 0.782 36 R N -1.731 118.891 120.500 0.202 0.000 2.299 36 R HA 0.144 4.484 4.340 0.000 0.000 0.197 36 R C 0.800 177.268 176.300 0.279 0.000 0.971 36 R CA -0.346 55.874 56.100 0.201 0.000 1.030 36 R CB -1.049 29.338 30.300 0.144 0.000 0.932 36 R HN 0.083 nan 8.270 nan 0.000 0.477 37 F N 1.331 121.385 119.950 0.174 0.000 2.642 37 F HA -0.130 4.397 4.527 0.000 0.000 0.371 37 F C 0.236 176.172 175.800 0.226 0.000 1.120 37 F CA 0.467 58.567 58.000 0.166 0.000 1.331 37 F CB 0.355 39.401 39.000 0.076 0.000 1.044 37 F HN 0.157 nan 8.300 nan 0.000 0.594 38 H N 5.509 123.907 119.070 -1.120 0.000 2.908 38 H HA 0.311 4.867 4.556 0.000 0.000 0.269 38 H C 0.584 175.279 175.328 -1.055 0.000 1.303 38 H CA -0.220 55.316 56.048 -0.852 0.000 1.341 38 H CB 0.035 29.507 29.762 -0.482 0.000 1.519 38 H HN 0.829 nan 8.280 nan 0.000 0.505 39 G N 1.743 110.221 108.800 -0.537 0.000 2.990 39 G HA2 0.174 4.134 3.960 0.000 0.000 0.208 39 G HA3 0.174 4.134 3.960 0.000 0.000 0.208 39 G C -0.334 174.563 174.900 -0.006 0.000 1.334 39 G CA -0.972 44.048 45.100 -0.135 0.000 1.024 39 G HN 0.508 nan 8.290 nan 0.000 0.574 40 R N 0.308 120.876 120.500 0.112 0.000 2.502 40 R HA 0.027 4.367 4.340 0.000 0.000 0.292 40 R C -0.395 175.862 176.300 -0.071 0.000 0.998 40 R CA -0.262 55.888 56.100 0.083 0.000 1.056 40 R CB -0.298 30.066 30.300 0.106 0.000 0.939 40 R HN 0.618 nan 8.270 nan 0.000 0.411 41 H N 1.473 120.465 119.070 -0.131 0.000 3.064 41 H HA 0.032 4.588 4.556 0.000 0.000 0.329 41 H C 0.168 175.443 175.328 -0.088 0.000 1.020 41 H CA 0.323 56.282 56.048 -0.147 0.000 1.402 41 H CB 0.502 30.184 29.762 -0.132 0.000 1.379 41 H HN 0.395 nan 8.280 nan 0.000 0.594 42 V N 4.765 124.660 119.914 -0.032 0.000 2.628 42 V HA 0.437 4.558 4.120 0.000 0.000 0.306 42 V C -0.816 175.259 176.094 -0.033 0.000 1.045 42 V CA -1.015 61.285 62.300 0.001 0.000 0.905 42 V CB 1.417 33.219 31.823 -0.036 0.000 0.997 42 V HN 0.647 nan 8.190 nan 0.000 0.436 43 L N 6.575 127.784 121.223 -0.024 0.000 2.265 43 L HA 0.509 4.850 4.340 0.000 0.000 0.289 43 L C 0.703 177.536 176.870 -0.063 0.000 1.033 43 L CA -0.268 54.513 54.840 -0.098 0.000 0.814 43 L CB 1.655 43.617 42.059 -0.161 0.000 1.203 43 L HN 0.931 nan 8.230 nan 0.000 0.423 44 T N 1.054 115.554 114.554 -0.089 0.000 2.874 44 T HA 0.571 4.922 4.350 0.000 0.000 0.281 44 T C 0.170 174.804 174.700 -0.110 0.000 0.994 44 T CA -0.685 61.370 62.100 -0.075 0.000 1.015 44 T CB 1.411 70.224 68.868 -0.092 0.000 1.028 44 T HN 0.524 nan 8.240 nan 0.000 0.523 45 R N 0.140 120.587 120.500 -0.088 0.000 2.873 45 R HA 0.475 4.815 4.340 0.000 0.000 0.264 45 R C 0.182 176.400 176.300 -0.137 0.000 1.026 45 R CA -1.030 55.011 56.100 -0.097 0.000 1.002 45 R CB 0.902 31.193 30.300 -0.014 0.000 1.174 45 R HN 0.682 nan 8.270 nan 0.000 0.488 46 H N 0.594 119.664 119.070 -0.001 0.000 2.534 46 H HA 0.075 4.631 4.556 0.000 0.000 0.364 46 H C -1.489 173.841 175.328 0.003 0.000 1.328 46 H CA -1.593 54.456 56.048 0.001 0.000 1.415 46 H CB 0.454 30.214 29.762 -0.002 0.000 1.573 46 H HN 0.374 nan 8.280 nan 0.000 0.601 47 P HA -0.169 nan 4.420 nan 0.000 0.214 47 P C 0.929 178.269 177.300 0.066 0.000 1.169 47 P CA 1.495 64.643 63.100 0.080 0.000 0.908 47 P CB 0.148 31.885 31.700 0.062 0.000 0.791 48 N N -1.268 117.470 118.700 0.063 0.000 2.187 48 N HA -0.151 4.589 4.740 0.000 0.000 0.194 48 N C 1.437 176.969 175.510 0.037 0.000 1.002 48 N CA 2.122 55.192 53.050 0.033 0.000 0.882 48 N CB -0.925 37.565 38.487 0.006 0.000 1.003 48 N HN 0.375 nan 8.380 nan 0.000 0.443 49 G N -2.887 105.950 108.800 0.062 0.000 2.184 49 G HA2 -0.199 3.761 3.960 0.000 0.000 0.206 49 G HA3 -0.199 3.761 3.960 0.000 0.000 0.206 49 G C -0.251 174.676 174.900 0.044 0.000 0.995 49 G CA -0.242 44.883 45.100 0.042 0.000 0.651 49 G HN 0.122 nan 8.290 nan 0.000 0.511 50 L N 1.571 122.839 121.223 0.075 0.000 2.452 50 L HA 0.407 4.747 4.340 0.000 0.000 0.267 50 L C 1.037 177.971 176.870 0.106 0.000 1.188 50 L CA 0.067 54.956 54.840 0.081 0.000 0.821 50 L CB 0.059 42.179 42.059 0.102 0.000 1.102 50 L HN 0.371 nan 8.230 nan 0.000 0.470 51 E N 1.686 121.921 120.200 0.057 0.000 2.392 51 E HA 0.073 4.423 4.350 0.000 0.000 0.259 51 E C 0.312 176.936 176.600 0.039 0.000 1.108 51 E CA -0.376 56.034 56.400 0.017 0.000 0.916 51 E CB 0.925 30.628 29.700 0.004 0.000 0.989 51 E HN 0.388 nan 8.360 nan 0.000 0.432 52 K N 0.183 120.522 120.400 -0.101 0.000 2.361 52 K HA 0.030 4.350 4.320 0.000 0.000 0.196 52 K C 0.570 177.164 176.600 -0.010 0.000 1.039 52 K CA 0.017 56.223 56.287 -0.136 0.000 1.001 52 K CB 0.228 32.527 32.500 -0.335 0.000 0.795 52 K HN 0.399 nan 8.250 nan 0.000 0.495 53 C N 2.643 121.927 119.300 -0.026 0.000 2.482 53 C HA 0.284 4.744 4.460 0.000 0.000 0.378 53 C C 1.197 176.220 174.990 0.054 0.000 1.284 53 C CA -0.836 58.172 59.018 -0.017 0.000 1.826 53 C CB -0.950 26.735 27.740 -0.092 0.000 2.473 53 C HN 0.448 nan 8.230 nan 0.000 0.562 54 I N 4.133 124.736 120.570 0.056 0.000 3.736 54 I HA 0.374 4.544 4.170 0.000 0.000 0.338 54 I C 1.243 177.390 176.117 0.051 0.000 1.558 54 I CA 0.201 61.546 61.300 0.074 0.000 1.147 54 I CB -0.692 37.346 38.000 0.063 0.000 1.275 54 I HN 0.871 nan 8.210 nan 0.000 0.454 55 G N 2.531 111.362 108.800 0.052 0.000 2.321 55 G HA2 -0.368 3.592 3.960 0.000 0.000 0.287 55 G HA3 -0.368 3.592 3.960 0.000 0.000 0.287 55 G C 0.851 175.763 174.900 0.021 0.000 1.018 55 G CA 0.560 45.682 45.100 0.036 0.000 0.855 55 G HN 0.905 nan 8.290 nan 0.000 0.507 56 C N -2.027 117.291 119.300 0.030 0.000 2.539 56 C HA 0.567 5.027 4.460 0.000 0.000 0.268 56 C C 2.152 177.145 174.990 0.004 0.000 1.395 56 C CA 0.823 59.849 59.018 0.013 0.000 1.757 56 C CB -0.516 27.233 27.740 0.016 0.000 1.851 56 C HN 1.992 nan 8.230 nan 0.000 0.545 57 S N -0.844 114.868 115.700 0.020 0.000 3.521 57 S HA -0.194 4.277 4.470 0.000 0.000 0.328 57 S C 0.473 175.067 174.600 -0.010 0.000 1.165 57 S CA 0.821 59.015 58.200 -0.008 0.000 0.941 57 S CB -1.621 61.540 63.200 -0.065 0.000 0.951 57 S HN 0.801 nan 8.310 nan 0.000 0.539 58 L N 1.014 122.244 121.223 0.010 0.000 2.249 58 L HA 0.169 4.509 4.340 0.000 0.000 0.207 58 L C 2.625 179.499 176.870 0.007 0.000 1.090 58 L CA 1.923 56.766 54.840 0.005 0.000 0.802 58 L CB -0.900 41.163 42.059 0.007 0.000 0.947 58 L HN 0.866 nan 8.230 nan 0.000 0.453 59 C N -1.284 118.031 119.300 0.024 0.000 2.418 59 C HA -0.136 4.324 4.460 0.000 0.000 0.280 59 C C 2.830 177.817 174.990 -0.004 0.000 1.223 59 C CA 0.509 59.541 59.018 0.022 0.000 1.736 59 C CB -1.820 25.963 27.740 0.073 0.000 2.056 59 C HN 0.524 nan 8.230 nan 0.000 0.459 60 A N 1.680 124.490 122.820 -0.017 0.000 2.009 60 A HA -0.031 4.289 4.320 0.000 0.000 0.222 60 A C 2.502 180.081 177.584 -0.009 0.000 1.175 60 A CA 3.282 55.293 52.037 -0.043 0.000 0.651 60 A CB -1.245 17.705 19.000 -0.083 0.000 0.815 60 A HN 1.144 nan 8.150 nan 0.000 0.459 61 A N -0.582 122.235 122.820 -0.005 0.000 1.873 61 A HA 0.240 4.560 4.320 0.000 0.000 0.215 61 A C 2.428 180.022 177.584 0.016 0.000 1.186 61 A CA 1.908 53.952 52.037 0.012 0.000 0.616 61 A CB -0.904 18.097 19.000 0.002 0.000 0.823 61 A HN 1.190 nan 8.150 nan 0.000 0.442 62 A N -1.517 121.299 122.820 -0.006 0.000 2.167 62 A HA 0.097 4.417 4.320 0.000 0.000 0.214 62 A C 1.317 178.871 177.584 -0.049 0.000 1.151 62 A CA 0.662 52.689 52.037 -0.018 0.000 0.735 62 A CB -1.135 17.855 19.000 -0.018 0.000 0.802 62 A HN 0.683 nan 8.150 nan 0.000 0.467 63 C N 2.394 121.655 119.300 -0.065 0.000 2.657 63 C HA 0.309 4.769 4.460 0.000 0.000 0.404 63 C C -0.236 174.592 174.990 -0.269 0.000 1.369 63 C CA -1.236 57.705 59.018 -0.128 0.000 1.665 63 C CB 0.085 27.757 27.740 -0.113 0.000 2.453 63 C HN 0.482 nan 8.230 nan 0.000 0.599 64 P HA -0.050 nan 4.420 nan 0.000 0.222 64 P C 0.882 177.807 177.300 -0.625 0.000 1.147 64 P CA 1.751 64.630 63.100 -0.367 0.000 0.790 64 P CB 0.113 31.701 31.700 -0.188 0.000 0.780 65 A N -1.814 120.716 122.820 -0.484 0.000 2.303 65 A HA 0.142 4.462 4.320 0.000 0.000 0.217 65 A C -0.086 177.341 177.584 -0.262 0.000 1.205 65 A CA -0.388 51.443 52.037 -0.343 0.000 0.875 65 A CB -0.827 18.086 19.000 -0.144 0.000 0.910 65 A HN -0.009 nan 8.150 nan 0.000 0.501 66 Y N -2.239 118.050 120.300 -0.018 0.000 3.027 66 Y HA -0.262 4.288 4.550 0.000 0.000 0.195 66 Y C 1.215 177.103 175.900 -0.019 0.000 1.381 66 Y CA 0.131 58.219 58.100 -0.019 0.000 1.015 66 Y CB -2.235 36.224 38.460 -0.002 0.000 1.329 66 Y HN 0.402 nan 8.280 nan 0.000 0.462 67 A N -0.580 122.250 122.820 0.017 0.000 2.431 67 A HA 0.568 4.889 4.320 0.000 0.000 0.239 67 A C 0.472 178.003 177.584 -0.088 0.000 1.230 67 A CA 0.034 52.050 52.037 -0.034 0.000 0.928 67 A CB 0.497 19.440 19.000 -0.094 0.000 1.006 67 A HN 0.378 nan 8.150 nan 0.000 0.520 68 I N -0.620 119.897 120.570 -0.087 0.000 2.465 68 I HA 0.387 4.557 4.170 0.000 0.000 0.291 68 I C -1.175 174.875 176.117 -0.112 0.000 1.014 68 I CA -0.858 60.330 61.300 -0.187 0.000 1.093 68 I CB 1.715 39.568 38.000 -0.245 0.000 1.267 68 I HN 0.183 nan 8.210 nan 0.000 0.431 69 Y N 6.139 126.274 120.300 -0.276 0.000 2.350 69 Y HA 0.636 5.186 4.550 0.000 0.000 0.338 69 Y C -0.914 174.839 175.900 -0.245 0.000 0.961 69 Y CA -0.748 57.238 58.100 -0.190 0.000 1.100 69 Y CB 1.648 40.035 38.460 -0.121 0.000 1.179 69 Y HN 0.258 nan 8.280 nan 0.000 0.454 70 V N 5.096 124.868 119.914 -0.238 0.000 2.443 70 V HA 0.416 4.536 4.120 0.000 0.000 0.293 70 V C -0.645 175.399 176.094 -0.083 0.000 1.021 70 V CA -1.074 61.171 62.300 -0.091 0.000 0.848 70 V CB 1.468 33.266 31.823 -0.042 0.000 0.998 70 V HN 0.718 nan 8.190 nan 0.000 0.424 71 E N 5.741 125.974 120.200 0.056 0.000 2.156 71 E HA 0.470 4.820 4.350 0.000 0.000 0.279 71 E C -2.642 173.930 176.600 -0.046 0.000 0.965 71 E CA -1.723 54.695 56.400 0.030 0.000 0.789 71 E CB 2.625 32.388 29.700 0.105 0.000 1.098 71 E HN 0.486 nan 8.360 nan 0.000 0.397 72 P HA 0.387 nan 4.420 nan 0.000 0.285 72 P C -1.527 175.613 177.300 -0.267 0.000 1.269 72 P CA -0.513 62.483 63.100 -0.174 0.000 0.844 72 P CB 1.478 33.112 31.700 -0.109 0.000 1.094 73 A N 0.162 122.691 122.820 -0.486 0.000 2.594 73 A HA 0.524 4.844 4.320 0.000 0.000 0.291 73 A C -1.088 176.350 177.584 -0.244 0.000 1.105 73 A CA -0.626 51.148 52.037 -0.439 0.000 0.694 73 A CB 0.962 19.557 19.000 -0.674 0.000 1.291 73 A HN 0.491 nan 8.150 nan 0.000 0.410 74 E N 1.256 121.460 120.200 0.007 0.000 2.229 74 E HA 0.168 4.519 4.350 0.000 0.000 0.283 74 E C -0.367 176.413 176.600 0.300 0.000 1.030 74 E CA -0.548 55.923 56.400 0.120 0.000 0.836 74 E CB 0.455 30.200 29.700 0.075 0.000 1.068 74 E HN 0.621 nan 8.360 nan 0.000 0.401 75 N N 3.074 121.962 118.700 0.313 0.000 2.395 75 N HA -0.073 4.668 4.740 0.000 0.000 0.246 75 N C -0.599 174.973 175.510 0.104 0.000 1.246 75 N CA 0.432 53.613 53.050 0.218 0.000 0.879 75 N CB 0.598 39.163 38.487 0.130 0.000 1.098 75 N HN 0.525 nan 8.380 nan 0.000 0.444 76 D N 1.943 122.365 120.400 0.036 0.000 2.280 76 D HA 0.208 4.848 4.640 0.000 0.000 0.243 76 D C -1.706 174.595 176.300 0.001 0.000 1.129 76 D CA -2.043 51.969 54.000 0.019 0.000 0.848 76 D CB 1.365 42.168 40.800 0.004 0.000 1.107 76 D HN 0.187 nan 8.370 nan 0.000 0.471 77 P HA -0.124 nan 4.420 nan 0.000 0.216 77 P C 0.973 178.270 177.300 -0.006 0.000 1.150 77 P CA 0.978 64.080 63.100 0.003 0.000 0.837 77 P CB 0.498 32.202 31.700 0.007 0.000 0.786 78 E N -1.096 119.100 120.200 -0.006 0.000 2.072 78 E HA -0.096 4.255 4.350 0.000 0.000 0.190 78 E C 0.685 177.275 176.600 -0.018 0.000 0.982 78 E CA 0.834 57.229 56.400 -0.009 0.000 0.803 78 E CB -0.261 29.436 29.700 -0.005 0.000 0.755 78 E HN -0.001 nan 8.360 nan 0.000 0.453 79 N N 0.353 119.038 118.700 -0.026 0.000 2.790 79 N HA 0.177 4.917 4.740 0.000 0.000 0.256 79 N C -2.861 172.605 175.510 -0.073 0.000 1.409 79 N CA -1.987 51.037 53.050 -0.043 0.000 0.799 79 N CB 1.065 39.528 38.487 -0.040 0.000 1.170 79 N HN -0.084 nan 8.380 nan 0.000 0.507 80 P HA 0.146 nan 4.420 nan 0.000 0.284 80 P C 0.548 177.763 177.300 -0.141 0.000 1.253 80 P CA -0.405 62.641 63.100 -0.091 0.000 0.800 80 P CB 2.247 33.919 31.700 -0.046 0.000 0.961 81 V N 1.518 121.283 119.914 -0.248 0.000 2.500 81 V HA -0.018 4.102 4.120 0.000 0.000 0.243 81 V C 1.392 177.428 176.094 -0.096 0.000 1.039 81 V CA 1.911 64.037 62.300 -0.289 0.000 1.053 81 V CB -0.598 30.782 31.823 -0.738 0.000 0.695 81 V HN 0.827 nan 8.190 nan 0.000 0.463 82 S N -1.446 114.238 115.700 -0.027 0.000 2.685 82 S HA 0.743 5.213 4.470 0.000 0.000 0.282 82 S C 0.486 175.114 174.600 0.047 0.000 1.159 82 S CA -0.007 58.225 58.200 0.054 0.000 0.833 82 S CB 1.779 65.048 63.200 0.115 0.000 1.151 82 S HN 0.266 nan 8.310 nan 0.000 0.485 83 A N 0.461 123.312 122.820 0.051 0.000 2.067 83 A HA 0.456 4.776 4.320 0.000 0.000 0.217 83 A C 1.324 178.923 177.584 0.025 0.000 1.156 83 A CA 0.981 53.026 52.037 0.014 0.000 0.683 83 A CB -1.338 17.642 19.000 -0.032 0.000 0.808 83 A HN 1.182 nan 8.150 nan 0.000 0.455 84 G N -0.115 108.715 108.800 0.051 0.000 2.468 84 G HA2 0.274 4.234 3.960 0.000 0.000 0.264 84 G HA3 0.274 4.234 3.960 0.000 0.000 0.264 84 G C 0.515 175.446 174.900 0.053 0.000 1.460 84 G CA 0.355 45.484 45.100 0.049 0.000 1.060 84 G HN 0.519 nan 8.290 nan 0.000 0.543 85 E N -1.448 118.784 120.200 0.052 0.000 2.481 85 E HA 0.184 4.534 4.350 0.000 0.000 0.198 85 E C 0.981 177.632 176.600 0.085 0.000 1.027 85 E CA -0.232 56.204 56.400 0.060 0.000 0.900 85 E CB 0.608 30.331 29.700 0.039 0.000 0.993 85 E HN 0.252 nan 8.360 nan 0.000 0.482 86 R N 0.969 121.521 120.500 0.087 0.000 2.480 86 R HA 0.327 4.667 4.340 0.000 0.000 0.306 86 R C -1.486 174.900 176.300 0.143 0.000 0.958 86 R CA -0.697 55.449 56.100 0.077 0.000 0.861 86 R CB 1.042 31.359 30.300 0.028 0.000 1.171 86 R HN 0.115 nan 8.270 nan 0.000 0.445 87 Y N 0.921 121.237 120.300 0.027 0.000 2.693 87 Y HA 0.814 5.364 4.550 0.000 0.000 0.331 87 Y C -1.274 174.652 175.900 0.042 0.000 1.092 87 Y CA -1.358 56.760 58.100 0.030 0.000 1.131 87 Y CB 1.302 39.778 38.460 0.027 0.000 1.318 87 Y HN 0.514 nan 8.280 nan 0.000 0.510 88 A N 2.290 125.144 122.820 0.056 0.000 2.341 88 A HA 0.314 4.634 4.320 0.000 0.000 0.326 88 A C 0.913 178.479 177.584 -0.030 0.000 1.402 88 A CA -0.699 51.327 52.037 -0.018 0.000 0.957 88 A CB 0.410 19.494 19.000 0.140 0.000 1.151 88 A HN 0.930 nan 8.150 nan 0.000 0.533 89 K N 2.103 122.338 120.400 -0.274 0.000 2.002 89 K HA -0.017 4.303 4.320 0.000 0.000 0.209 89 K C 0.050 176.701 176.600 0.084 0.000 1.048 89 K CA 1.549 57.777 56.287 -0.099 0.000 0.930 89 K CB 0.017 32.422 32.500 -0.159 0.000 0.714 89 K HN 0.468 nan 8.250 nan 0.000 0.438 90 V N 0.761 120.727 119.914 0.086 0.000 2.540 90 V HA 0.271 4.391 4.120 0.000 0.000 0.302 90 V C -1.536 174.677 176.094 0.199 0.000 1.035 90 V CA -0.803 61.578 62.300 0.134 0.000 0.873 90 V CB 1.391 33.279 31.823 0.109 0.000 0.992 90 V HN 0.189 nan 8.190 nan 0.000 0.428 91 Y N 3.535 123.879 120.300 0.073 0.000 2.346 91 Y HA 0.614 5.164 4.550 0.000 0.000 0.332 91 Y C -0.248 175.688 175.900 0.060 0.000 0.985 91 Y CA -0.361 57.777 58.100 0.065 0.000 1.112 91 Y CB 1.696 40.184 38.460 0.047 0.000 1.170 91 Y HN 0.669 nan 8.280 nan 0.000 0.447 92 E N 6.547 126.591 120.200 -0.261 0.000 2.290 92 E HA 0.498 4.848 4.350 0.000 0.000 0.274 92 E C -1.490 174.981 176.600 -0.214 0.000 0.889 92 E CA -0.650 55.679 56.400 -0.118 0.000 0.760 92 E CB 2.333 32.006 29.700 -0.046 0.000 1.206 92 E HN 0.565 nan 8.360 nan 0.000 0.419 93 I N 2.649 123.148 120.570 -0.119 0.000 2.411 93 I HA 0.206 4.376 4.170 0.000 0.000 0.284 93 I C -0.089 175.974 176.117 -0.090 0.000 1.012 93 I CA -0.514 60.677 61.300 -0.182 0.000 1.119 93 I CB 1.403 39.196 38.000 -0.345 0.000 1.261 93 I HN 0.421 nan 8.210 nan 0.000 0.448 94 N N 6.854 125.508 118.700 -0.076 0.000 2.549 94 N HA 0.056 4.796 4.740 0.000 0.000 0.267 94 N C 1.190 176.658 175.510 -0.069 0.000 1.182 94 N CA -0.525 52.500 53.050 -0.041 0.000 1.019 94 N CB 0.563 39.050 38.487 -0.000 0.000 1.380 94 N HN 0.579 nan 8.380 nan 0.000 0.505 95 M N 2.452 122.019 119.600 -0.055 0.000 2.346 95 M HA -0.165 4.316 4.480 0.000 0.000 0.263 95 M C 1.465 177.785 176.300 0.032 0.000 1.064 95 M CA 1.043 56.333 55.300 -0.017 0.000 1.083 95 M CB -0.643 31.969 32.600 0.020 0.000 1.399 95 M HN 0.645 nan 8.290 nan 0.000 0.435 96 L N -1.211 119.971 121.223 -0.067 0.000 2.465 96 L HA -0.149 4.191 4.340 0.000 0.000 0.224 96 L C 2.388 179.255 176.870 -0.006 0.000 1.145 96 L CA 0.560 55.346 54.840 -0.090 0.000 0.834 96 L CB -0.411 41.438 42.059 -0.350 0.000 0.944 96 L HN 0.220 nan 8.230 nan 0.000 0.451 97 R N -0.711 119.792 120.500 0.004 0.000 2.167 97 R HA 0.093 4.433 4.340 0.000 0.000 0.201 97 R C 0.885 177.200 176.300 0.025 0.000 1.024 97 R CA 0.024 56.144 56.100 0.033 0.000 1.053 97 R CB -0.380 29.942 30.300 0.036 0.000 0.987 97 R HN 0.222 nan 8.270 nan 0.000 0.493 98 C N 0.228 119.523 119.300 -0.008 0.000 2.692 98 C HA 0.008 4.468 4.460 0.000 0.000 0.409 98 C C 1.695 176.761 174.990 0.126 0.000 1.284 98 C CA -0.082 58.898 59.018 -0.063 0.000 1.909 98 C CB -0.411 27.151 27.740 -0.298 0.000 2.713 98 C HN 0.549 nan 8.230 nan 0.000 0.649 99 I N 2.966 123.606 120.570 0.116 0.000 4.323 99 I HA 0.396 4.566 4.170 0.000 0.000 0.328 99 I C 0.257 176.647 176.117 0.454 0.000 1.310 99 I CA 0.135 61.590 61.300 0.258 0.000 1.186 99 I CB -0.173 37.885 38.000 0.096 0.000 1.130 99 I HN 0.760 nan 8.210 nan 0.000 0.411 100 F N -0.179 119.777 119.950 0.011 0.000 2.975 100 F HA -0.257 4.270 4.527 0.000 0.000 0.319 100 F C 1.542 177.391 175.800 0.082 0.000 0.976 100 F CA 0.452 58.441 58.000 -0.017 0.000 1.072 100 F CB -2.182 36.778 39.000 -0.066 0.000 1.165 100 F HN 0.309 nan 8.300 nan 0.000 0.758 101 C N -2.158 117.213 119.300 0.119 0.000 2.912 101 C HA 0.670 5.130 4.460 0.000 0.000 0.274 101 C C 2.199 177.230 174.990 0.069 0.000 1.248 101 C CA 0.403 59.498 59.018 0.127 0.000 1.694 101 C CB 0.288 28.057 27.740 0.049 0.000 2.024 101 C HN 1.908 nan 8.230 nan 0.000 0.605 102 G N 1.591 110.341 108.800 -0.084 0.000 2.175 102 G HA2 -0.309 3.651 3.960 0.000 0.000 0.265 102 G HA3 -0.309 3.651 3.960 0.000 0.000 0.265 102 G C 0.751 175.601 174.900 -0.084 0.000 0.979 102 G CA 0.668 45.659 45.100 -0.180 0.000 0.663 102 G HN 0.597 nan 8.290 nan 0.000 0.533 103 L N 0.200 121.398 121.223 -0.043 0.000 2.081 103 L HA -0.273 4.068 4.340 0.000 0.000 0.212 103 L C 3.407 180.254 176.870 -0.037 0.000 1.080 103 L CA 2.697 57.517 54.840 -0.033 0.000 0.754 103 L CB -0.891 41.148 42.059 -0.032 0.000 0.893 103 L HN 0.824 nan 8.230 nan 0.000 0.433 104 C N -1.203 118.073 119.300 -0.040 0.000 2.436 104 C HA -0.185 4.275 4.460 0.000 0.000 0.277 104 C C 2.580 177.556 174.990 -0.025 0.000 1.241 104 C CA 0.818 59.823 59.018 -0.021 0.000 1.721 104 C CB -1.253 26.487 27.740 0.000 0.000 2.043 104 C HN 0.646 nan 8.230 nan 0.000 0.472 105 E N 1.629 121.797 120.200 -0.053 0.000 2.267 105 E HA -0.286 4.064 4.350 0.000 0.000 0.197 105 E C 2.115 178.680 176.600 -0.058 0.000 0.998 105 E CA 1.548 57.905 56.400 -0.072 0.000 0.830 105 E CB -0.348 29.273 29.700 -0.131 0.000 0.751 105 E HN 0.850 nan 8.360 nan 0.000 0.491 106 E N -0.363 119.807 120.200 -0.049 0.000 2.122 106 E HA -0.057 4.294 4.350 0.000 0.000 0.190 106 E C 1.881 178.468 176.600 -0.023 0.000 0.977 106 E CA 0.760 57.139 56.400 -0.034 0.000 0.820 106 E CB -0.050 29.633 29.700 -0.029 0.000 0.770 106 E HN 0.358 nan 8.360 nan 0.000 0.462 107 A N 0.574 123.382 122.820 -0.019 0.000 1.970 107 A HA -0.047 4.273 4.320 0.000 0.000 0.216 107 A C 1.325 178.904 177.584 -0.007 0.000 1.170 107 A CA 0.379 52.409 52.037 -0.011 0.000 0.645 107 A CB -0.627 18.368 19.000 -0.009 0.000 0.816 107 A HN 0.446 nan 8.150 nan 0.000 0.447 108 C N 2.476 121.770 119.300 -0.010 0.000 2.592 108 C HA 0.258 4.718 4.460 0.000 0.000 0.408 108 C C -0.421 174.563 174.990 -0.009 0.000 1.436 108 C CA -0.787 58.226 59.018 -0.008 0.000 1.595 108 C CB -0.057 27.672 27.740 -0.018 0.000 2.487 108 C HN 0.494 nan 8.230 nan 0.000 0.610 109 P HA 0.002 nan 4.420 nan 0.000 0.241 109 P C 1.092 178.397 177.300 0.008 0.000 1.191 109 P CA 1.435 64.537 63.100 0.004 0.000 0.771 109 P CB -0.034 31.672 31.700 0.009 0.000 0.929 110 T N -5.688 108.866 114.554 -0.000 0.000 2.978 110 T HA 0.358 4.708 4.350 0.000 0.000 0.248 110 T C 1.390 176.073 174.700 -0.028 0.000 1.018 110 T CA 0.791 62.894 62.100 0.005 0.000 1.026 110 T CB -0.480 68.392 68.868 0.007 0.000 1.032 110 T HN 0.135 nan 8.240 nan 0.000 0.485 111 G N 1.023 109.795 108.800 -0.046 0.000 2.165 111 G HA2 -0.008 3.952 3.960 0.000 0.000 0.226 111 G HA3 -0.008 3.952 3.960 0.000 0.000 0.226 111 G C 0.790 175.628 174.900 -0.102 0.000 1.035 111 G CA 0.218 45.277 45.100 -0.068 0.000 0.744 111 G HN 0.983 nan 8.290 nan 0.000 0.501 112 A N -0.508 122.251 122.820 -0.102 0.000 1.849 112 A HA 0.609 4.929 4.320 0.000 0.000 0.214 112 A C 1.281 178.787 177.584 -0.131 0.000 1.269 112 A CA 1.388 53.346 52.037 -0.132 0.000 0.605 112 A CB -0.095 18.825 19.000 -0.133 0.000 0.937 112 A HN 1.255 nan 8.150 nan 0.000 0.461 113 I N 0.887 121.388 120.570 -0.115 0.000 2.471 113 I HA 0.387 4.557 4.170 0.000 0.000 0.286 113 I C -0.999 175.066 176.117 -0.087 0.000 1.079 113 I CA 0.181 61.431 61.300 -0.083 0.000 1.398 113 I CB 0.941 38.934 38.000 -0.012 0.000 1.403 113 I HN 0.066 nan 8.210 nan 0.000 0.530 114 V N 7.970 127.812 119.914 -0.119 0.000 2.752 114 V HA 0.293 4.413 4.120 0.000 0.000 0.302 114 V C -0.190 175.732 176.094 -0.287 0.000 1.133 114 V CA -0.933 61.249 62.300 -0.196 0.000 0.919 114 V CB 1.756 33.458 31.823 -0.203 0.000 1.026 114 V HN 0.485 nan 8.190 nan 0.000 0.429 115 L N 3.517 124.506 121.223 -0.390 0.000 2.456 115 L HA 0.475 4.815 4.340 0.000 0.000 0.272 115 L C 1.211 177.754 176.870 -0.544 0.000 1.189 115 L CA 0.752 55.282 54.840 -0.517 0.000 0.846 115 L CB 0.545 42.231 42.059 -0.622 0.000 1.111 115 L HN 0.884 nan 8.230 nan 0.000 0.475 116 G N 0.900 109.382 108.800 -0.529 0.000 3.019 116 G HA2 0.244 4.204 3.960 0.000 0.000 0.152 116 G HA3 0.244 4.204 3.960 0.000 0.000 0.152 116 G C -0.216 174.348 174.900 -0.560 0.000 1.320 116 G CA 0.077 44.722 45.100 -0.759 0.000 1.013 116 G HN 0.514 nan 8.290 nan 0.000 0.593 117 Y N -0.277 119.965 120.300 -0.096 0.000 2.585 117 Y HA 0.265 4.815 4.550 0.000 0.000 0.272 117 Y C 0.317 176.378 175.900 0.268 0.000 1.119 117 Y CA -0.915 57.201 58.100 0.027 0.000 1.255 117 Y CB -0.178 38.125 38.460 -0.261 0.000 1.284 117 Y HN 0.250 nan 8.280 nan 0.000 0.499 118 D N 1.339 122.089 120.400 0.583 0.000 2.533 118 D HA 0.032 4.672 4.640 0.000 0.000 0.236 118 D C 0.549 177.153 176.300 0.506 0.000 1.137 118 D CA 0.750 55.115 54.000 0.608 0.000 0.867 118 D CB 0.216 41.268 40.800 0.420 0.000 1.170 118 D HN 0.330 nan 8.370 nan 0.000 0.474 119 F N -1.080 119.071 119.950 0.334 0.000 2.856 119 F HA 0.313 4.840 4.527 0.000 0.000 0.338 119 F C 0.442 176.327 175.800 0.141 0.000 1.005 119 F CA -0.604 57.524 58.000 0.214 0.000 1.155 119 F CB -0.128 39.013 39.000 0.236 0.000 1.010 119 F HN 0.039 nan 8.300 nan 0.000 0.587 120 E N 3.678 123.444 120.200 -0.722 0.000 1.795 120 E HA 0.173 4.523 4.350 0.000 0.000 0.261 120 E C 0.099 176.611 176.600 -0.145 0.000 1.238 120 E CA 0.184 56.289 56.400 -0.491 0.000 1.001 120 E CB -0.150 29.213 29.700 -0.561 0.000 1.065 120 E HN 0.679 nan 8.360 nan 0.000 0.418 121 M N -0.418 119.154 119.600 -0.046 0.000 4.050 121 M HA 0.397 4.877 4.480 0.000 0.000 0.524 121 M C -0.266 176.044 176.300 0.016 0.000 1.863 121 M CA -0.581 54.737 55.300 0.030 0.000 0.644 121 M CB 0.684 33.348 32.600 0.106 0.000 1.477 121 M HN 0.108 nan 8.290 nan 0.000 0.570 122 A N 0.627 123.423 122.820 -0.039 0.000 2.386 122 A HA 0.708 5.028 4.320 0.000 0.000 0.248 122 A C -0.455 177.012 177.584 -0.195 0.000 1.082 122 A CA 0.222 52.211 52.037 -0.080 0.000 0.789 122 A CB 0.492 19.448 19.000 -0.074 0.000 1.025 122 A HN 0.676 nan 8.150 nan 0.000 0.490 123 D N -1.307 118.942 120.400 -0.252 0.000 2.759 123 D HA 0.366 5.006 4.640 0.000 0.000 0.321 123 D C -0.454 175.606 176.300 -0.398 0.000 1.267 123 D CA -0.249 53.471 54.000 -0.467 0.000 0.933 123 D CB 0.806 41.483 40.800 -0.204 0.000 1.431 123 D HN 0.350 nan 8.370 nan 0.000 0.504 124 Y N 0.446 120.773 120.300 0.045 0.000 2.382 124 Y HA 0.247 4.798 4.550 0.000 0.000 0.292 124 Y C 0.693 176.631 175.900 0.063 0.000 1.151 124 Y CA 0.180 58.309 58.100 0.048 0.000 1.198 124 Y CB 0.284 38.766 38.460 0.037 0.000 1.195 124 Y HN 0.042 nan 8.280 nan 0.000 0.530 125 E N 0.385 120.717 120.200 0.219 0.000 2.174 125 E HA 0.048 4.398 4.350 0.000 0.000 0.282 125 E C -0.180 176.525 176.600 0.175 0.000 0.992 125 E CA -0.486 56.021 56.400 0.178 0.000 0.803 125 E CB 1.045 30.834 29.700 0.147 0.000 1.090 125 E HN 0.215 nan 8.360 nan 0.000 0.396 126 Y N 3.569 123.908 120.300 0.064 0.000 2.030 126 Y HA -0.341 4.209 4.550 0.000 0.000 0.272 126 Y C 2.164 178.096 175.900 0.053 0.000 1.185 126 Y CA 2.535 60.669 58.100 0.055 0.000 1.120 126 Y CB -0.188 38.300 38.460 0.047 0.000 0.955 126 Y HN 0.524 nan 8.280 nan 0.000 0.495 127 S N -1.052 114.870 115.700 0.371 0.000 2.595 127 S HA -0.074 4.396 4.470 0.000 0.000 0.235 127 S C 0.984 175.647 174.600 0.105 0.000 0.974 127 S CA 0.961 59.305 58.200 0.240 0.000 0.942 127 S CB -0.244 63.065 63.200 0.181 0.000 0.766 127 S HN 0.471 nan 8.310 nan 0.000 0.536 128 D N 0.966 121.415 120.400 0.081 0.000 2.339 128 D HA 0.255 4.895 4.640 0.000 0.000 0.217 128 D C 1.060 177.374 176.300 0.025 0.000 1.050 128 D CA 0.282 54.305 54.000 0.038 0.000 0.856 128 D CB 0.016 40.846 40.800 0.050 0.000 0.922 128 D HN 0.380 nan 8.370 nan 0.000 0.518 129 L N 0.199 121.441 121.223 0.032 0.000 2.640 129 L HA 0.184 4.525 4.340 0.000 0.000 0.230 129 L C 0.420 177.382 176.870 0.154 0.000 1.123 129 L CA -0.102 54.792 54.840 0.089 0.000 0.900 129 L CB 0.984 43.018 42.059 -0.041 0.000 1.146 129 L HN -0.106 nan 8.230 nan 0.000 0.484 130 V N 0.063 120.038 119.914 0.101 0.000 2.372 130 V HA 0.203 4.323 4.120 0.000 0.000 0.261 130 V C -0.188 176.010 176.094 0.172 0.000 1.055 130 V CA -0.418 61.955 62.300 0.120 0.000 0.930 130 V CB 0.095 31.950 31.823 0.053 0.000 1.031 130 V HN 0.015 nan 8.190 nan 0.000 0.479 131 Y N 4.705 125.002 120.300 -0.006 0.000 2.299 131 Y HA 0.670 5.220 4.550 0.000 0.000 0.335 131 Y C 1.106 177.027 175.900 0.036 0.000 1.287 131 Y CA 0.580 58.695 58.100 0.025 0.000 1.424 131 Y CB 1.264 39.749 38.460 0.042 0.000 1.326 131 Y HN 0.802 nan 8.280 nan 0.000 0.567 132 G N 0.497 109.395 108.800 0.162 0.000 2.714 132 G HA2 0.316 4.276 3.960 0.000 0.000 0.292 132 G HA3 0.316 4.276 3.960 0.000 0.000 0.292 132 G C 0.198 175.208 174.900 0.183 0.000 1.308 132 G CA -0.817 44.371 45.100 0.146 0.000 0.964 132 G HN 0.570 nan 8.290 nan 0.000 0.484 133 K N -0.080 120.433 120.400 0.189 0.000 2.052 133 K HA -0.208 4.113 4.320 0.000 0.000 0.215 133 K C 2.296 178.959 176.600 0.105 0.000 1.053 133 K CA 2.452 58.830 56.287 0.152 0.000 0.934 133 K CB 0.079 32.664 32.500 0.141 0.000 0.717 133 K HN 0.577 nan 8.250 nan 0.000 0.450 134 E N 0.193 120.444 120.200 0.086 0.000 2.409 134 E HA -0.199 4.151 4.350 0.000 0.000 0.198 134 E C 0.616 177.258 176.600 0.070 0.000 1.024 134 E CA 1.213 57.650 56.400 0.062 0.000 0.861 134 E CB -0.046 29.679 29.700 0.041 0.000 0.788 134 E HN 0.413 nan 8.360 nan 0.000 0.521 135 D N 0.262 120.720 120.400 0.098 0.000 2.346 135 D HA 0.113 4.753 4.640 0.000 0.000 0.206 135 D C 1.302 177.755 176.300 0.256 0.000 1.001 135 D CA 0.638 54.714 54.000 0.127 0.000 0.871 135 D CB 0.248 41.076 40.800 0.047 0.000 0.943 135 D HN 0.356 nan 8.370 nan 0.000 0.518 136 M N -0.100 119.629 119.600 0.214 0.000 2.414 136 M HA 0.166 4.647 4.480 0.000 0.000 0.357 136 M C -0.240 176.137 176.300 0.129 0.000 1.059 136 M CA -0.409 55.013 55.300 0.202 0.000 0.959 136 M CB 1.233 33.951 32.600 0.195 0.000 1.522 136 M HN -0.229 nan 8.290 nan 0.000 0.551 137 L N 1.135 122.419 121.223 0.102 0.000 2.479 137 L HA 0.042 4.383 4.340 0.000 0.000 0.270 137 L C 1.757 178.693 176.870 0.110 0.000 1.236 137 L CA 0.472 55.354 54.840 0.070 0.000 0.823 137 L CB 0.504 42.593 42.059 0.049 0.000 1.098 137 L HN 0.207 nan 8.230 nan 0.000 0.500 138 V N -1.313 118.659 119.914 0.097 0.000 2.548 138 V HA -0.130 3.991 4.120 0.000 0.000 0.249 138 V C 1.599 177.746 176.094 0.089 0.000 1.055 138 V CA 1.319 63.714 62.300 0.157 0.000 1.065 138 V CB -1.016 30.882 31.823 0.124 0.000 0.681 138 V HN 0.893 nan 8.190 nan 0.000 0.462 139 D N 1.124 121.551 120.400 0.045 0.000 2.264 139 D HA -0.058 4.582 4.640 0.000 0.000 0.208 139 D C 1.158 177.456 176.300 -0.003 0.000 0.966 139 D CA 0.807 54.812 54.000 0.008 0.000 0.864 139 D CB -0.136 40.670 40.800 0.010 0.000 0.933 139 D HN 0.471 nan 8.370 nan 0.000 0.499 140 V N 1.811 121.745 119.914 0.034 0.000 2.488 140 V HA 0.138 4.258 4.120 0.000 0.000 0.277 140 V C -0.364 175.748 176.094 0.029 0.000 1.046 140 V CA -0.504 61.821 62.300 0.041 0.000 0.986 140 V CB 1.442 33.312 31.823 0.077 0.000 0.989 140 V HN -0.073 nan 8.190 nan 0.000 0.475 141 V N 7.876 127.788 119.914 -0.004 0.000 2.333 141 V HA 0.883 5.003 4.120 0.000 0.000 0.274 141 V C 0.665 176.780 176.094 0.035 0.000 1.028 141 V CA 0.554 62.840 62.300 -0.024 0.000 0.851 141 V CB 0.125 31.912 31.823 -0.060 0.000 1.000 141 V HN 1.492 nan 8.190 nan 0.000 0.456 142 G N 3.914 112.772 108.800 0.096 0.000 2.612 142 G HA2 0.077 4.037 3.960 0.000 0.000 0.686 142 G HA3 0.077 4.037 3.960 0.000 0.000 0.686 142 G C -0.316 174.680 174.900 0.160 0.000 1.274 142 G CA -0.376 44.783 45.100 0.100 0.000 0.849 142 G HN 1.172 nan 8.290 nan 0.000 0.595 143 T N -1.673 112.972 114.554 0.152 0.000 2.923 143 T HA 0.659 5.009 4.350 0.000 0.000 0.281 143 T C 1.512 176.293 174.700 0.135 0.000 0.995 143 T CA 0.367 62.616 62.100 0.247 0.000 0.985 143 T CB 1.837 70.851 68.868 0.245 0.000 1.114 143 T HN 0.752 nan 8.240 nan 0.000 0.548 144 K N 0.835 121.285 120.400 0.083 0.000 1.988 144 K HA -0.087 4.233 4.320 0.000 0.000 0.221 144 K C -0.610 175.978 176.600 -0.020 0.000 1.053 144 K CA 2.007 58.233 56.287 -0.101 0.000 0.959 144 K CB -1.368 30.951 32.500 -0.301 0.000 0.728 144 K HN 0.544 nan 8.250 nan 0.000 0.447 145 P HA -0.243 nan 4.420 nan 0.000 0.216 145 P C 1.188 178.494 177.300 0.010 0.000 1.167 145 P CA 1.812 64.913 63.100 0.001 0.000 0.914 145 P CB -0.202 31.480 31.700 -0.031 0.000 0.793 146 Q N -0.684 119.122 119.800 0.009 0.000 2.152 146 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 146 Q C 2.443 178.445 176.000 0.003 0.000 0.985 146 Q CA 1.413 57.216 55.803 -0.001 0.000 0.863 146 Q CB -0.322 28.411 28.738 -0.008 0.000 0.904 146 Q HN 0.383 nan 8.270 nan 0.000 0.422 147 R N -0.064 120.441 120.500 0.009 0.000 2.140 147 R HA 0.019 4.359 4.340 0.000 0.000 0.213 147 R C 2.268 178.570 176.300 0.002 0.000 1.059 147 R CA 0.591 56.693 56.100 0.004 0.000 1.000 147 R CB -0.080 30.223 30.300 0.005 0.000 0.910 147 R HN 0.136 nan 8.270 nan 0.000 0.455 148 R N 1.570 122.073 120.500 0.004 0.000 2.090 148 R HA -0.135 4.205 4.340 0.000 0.000 0.228 148 R C 1.992 178.305 176.300 0.021 0.000 1.110 148 R CA 1.682 57.789 56.100 0.011 0.000 0.973 148 R CB 0.002 30.314 30.300 0.018 0.000 0.869 148 R HN 0.183 nan 8.270 nan 0.000 0.440 149 E N -0.149 120.067 120.200 0.026 0.000 2.107 149 E HA -0.095 4.256 4.350 0.000 0.000 0.191 149 E C 1.363 177.972 176.600 0.015 0.000 0.982 149 E CA 0.929 57.346 56.400 0.029 0.000 0.809 149 E CB -0.046 29.675 29.700 0.036 0.000 0.756 149 E HN 0.473 nan 8.360 nan 0.000 0.459 150 A N 0.209 123.034 122.820 0.007 0.000 2.235 150 A HA -0.009 4.311 4.320 0.000 0.000 0.208 150 A C 1.732 179.317 177.584 0.002 0.000 1.172 150 A CA 0.596 52.634 52.037 0.001 0.000 0.786 150 A CB -0.090 18.908 19.000 -0.005 0.000 0.804 150 A HN 0.019 nan 8.150 nan 0.000 0.479 151 K N 0.889 121.291 120.400 0.005 0.000 2.057 151 K HA 0.003 4.323 4.320 0.000 0.000 0.209 151 K C 1.830 178.433 176.600 0.004 0.000 1.028 151 K CA 1.171 57.460 56.287 0.003 0.000 0.950 151 K CB -0.236 32.266 32.500 0.004 0.000 0.784 151 K HN 0.464 nan 8.250 nan 0.000 0.448 152 R N 0.131 120.635 120.500 0.007 0.000 2.400 152 R HA -0.002 4.338 4.340 0.000 0.000 0.207 152 R C -0.021 176.282 176.300 0.005 0.000 1.192 152 R CA 1.157 57.261 56.100 0.006 0.000 1.181 152 R CB -0.268 30.037 30.300 0.008 0.000 0.947 152 R HN 0.075 nan 8.270 nan 0.000 0.479 153 T N -1.143 113.414 114.554 0.004 0.000 3.051 153 T HA 0.180 4.530 4.350 0.000 0.000 0.254 153 T C 0.919 175.620 174.700 0.001 0.000 0.916 153 T CA 0.343 62.445 62.100 0.003 0.000 0.894 153 T CB 0.724 69.595 68.868 0.005 0.000 1.251 153 T HN 0.468 nan 8.240 nan 0.000 0.517 154 G N 2.349 111.148 108.800 -0.000 0.000 2.203 154 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 154 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 154 G C 0.024 174.922 174.900 -0.003 0.000 1.012 154 G CA 0.891 45.990 45.100 -0.002 0.000 0.749 154 G HN 0.517 nan 8.290 nan 0.000 0.512 155 K N 0.921 121.319 120.400 -0.004 0.000 2.339 155 K HA 0.610 4.930 4.320 0.000 0.000 0.264 155 K C -2.019 174.576 176.600 -0.010 0.000 0.986 155 K CA -2.256 54.027 56.287 -0.006 0.000 0.866 155 K CB 1.234 33.731 32.500 -0.005 0.000 1.103 155 K HN 0.001 nan 8.250 nan 0.000 0.441 156 P HA -0.143 nan 4.420 nan 0.000 0.268 156 P C -0.868 176.418 177.300 -0.023 0.000 1.189 156 P CA -0.277 62.813 63.100 -0.017 0.000 0.771 156 P CB 0.224 31.913 31.700 -0.018 0.000 0.822 157 V N 0.186 120.084 119.914 -0.027 0.000 2.555 157 V HA 0.234 4.354 4.120 0.000 0.000 0.286 157 V C 0.400 176.461 176.094 -0.056 0.000 1.044 157 V CA -0.161 62.116 62.300 -0.037 0.000 1.026 157 V CB 0.143 31.945 31.823 -0.034 0.000 0.981 157 V HN 0.310 nan 8.190 nan 0.000 0.480 158 K N 3.715 124.076 120.400 -0.066 0.000 2.293 158 K HA 0.548 4.869 4.320 0.000 0.000 0.267 158 K C -0.782 175.732 176.600 -0.143 0.000 1.010 158 K CA -0.610 55.623 56.287 -0.089 0.000 0.875 158 K CB 1.943 34.404 32.500 -0.066 0.000 1.106 158 K HN 0.747 nan 8.250 nan 0.000 0.450 159 V N 1.079 120.861 119.914 -0.220 0.000 2.583 159 V HA 0.204 4.324 4.120 0.000 0.000 0.287 159 V C 1.221 177.082 176.094 -0.388 0.000 1.051 159 V CA -0.757 61.302 62.300 -0.402 0.000 1.010 159 V CB 1.186 32.586 31.823 -0.705 0.000 0.988 159 V HN 0.918 nan 8.190 nan 0.000 0.478 160 G N 3.976 112.587 108.800 -0.315 0.000 3.574 160 G HA2 0.439 4.399 3.960 0.000 0.000 0.262 160 G HA3 0.439 4.399 3.960 0.000 0.000 0.262 160 G C -0.204 174.784 174.900 0.148 0.000 1.231 160 G CA 0.091 45.148 45.100 -0.071 0.000 1.608 160 G HN 0.943 nan 8.290 nan 0.000 0.628 161 Y N -2.344 118.030 120.300 0.123 0.000 2.871 161 Y HA 0.735 5.286 4.550 0.000 0.000 0.331 161 Y C -1.013 174.891 175.900 0.005 0.000 1.378 161 Y CA -2.327 55.825 58.100 0.086 0.000 1.079 161 Y CB 0.955 39.514 38.460 0.164 0.000 1.441 161 Y HN 0.514 nan 8.280 nan 0.000 0.446 162 V N -0.705 119.400 119.914 0.319 0.000 3.204 162 V HA 0.933 5.053 4.120 0.000 0.000 0.298 162 V C -1.093 174.965 176.094 -0.060 0.000 1.328 162 V CA -0.479 61.905 62.300 0.141 0.000 1.035 162 V CB 0.804 32.645 31.823 0.029 0.000 1.095 162 V HN 1.851 nan 8.190 nan 0.000 0.442 163 V N -0.715 119.130 119.914 -0.115 0.000 3.114 163 V HA 0.765 4.885 4.120 0.000 0.000 0.308 163 V C -2.293 173.694 176.094 -0.177 0.000 1.168 163 V CA -1.314 60.831 62.300 -0.259 0.000 1.015 163 V CB 2.228 33.750 31.823 -0.503 0.000 1.050 163 V HN 0.684 nan 8.190 nan 0.000 0.433 164 P HA 0.033 nan 4.420 nan 0.000 0.216 164 P C -0.375 176.864 177.300 -0.102 0.000 1.153 164 P CA 1.734 64.695 63.100 -0.233 0.000 0.844 164 P CB -0.152 31.286 31.700 -0.437 0.000 0.787 165 Y N -2.797 117.503 120.300 -0.000 0.000 2.604 165 Y HA 0.491 5.041 4.550 0.000 0.000 0.331 165 Y C -1.012 174.948 175.900 0.100 0.000 1.158 165 Y CA -2.822 55.306 58.100 0.047 0.000 1.056 165 Y CB 0.295 38.783 38.460 0.046 0.000 1.330 165 Y HN -0.226 nan 8.280 nan 0.000 0.457 166 V N 0.646 120.817 119.914 0.429 0.000 2.461 166 V HA 0.557 4.677 4.120 0.000 0.000 0.275 166 V C 0.553 176.864 176.094 0.361 0.000 1.047 166 V CA -1.130 61.444 62.300 0.456 0.000 0.955 166 V CB 0.548 32.629 31.823 0.430 0.000 0.988 166 V HN 0.861 nan 8.190 nan 0.000 0.471 167 R N 4.096 124.804 120.500 0.347 0.000 2.655 167 R HA -0.011 4.330 4.340 0.000 0.000 0.266 167 R C -1.385 174.962 176.300 0.078 0.000 0.981 167 R CA -0.235 55.980 56.100 0.192 0.000 1.098 167 R CB -0.056 30.310 30.300 0.109 0.000 0.928 167 R HN 0.555 nan 8.270 nan 0.000 0.425 168 P HA -0.191 nan 4.420 nan 0.000 0.216 168 P C 0.449 177.748 177.300 -0.002 0.000 1.153 168 P CA 1.414 64.510 63.100 -0.007 0.000 0.858 168 P CB 0.214 31.899 31.700 -0.026 0.000 0.789 169 E N -0.766 119.427 120.200 -0.013 0.000 2.153 169 E HA -0.076 4.274 4.350 0.000 0.000 0.194 169 E C 1.194 177.763 176.600 -0.052 0.000 0.988 169 E CA 0.673 57.050 56.400 -0.040 0.000 0.811 169 E CB -0.664 28.999 29.700 -0.062 0.000 0.746 169 E HN 0.239 nan 8.360 nan 0.000 0.466 170 L N 1.728 122.926 121.223 -0.042 0.000 2.888 170 L HA 0.121 4.461 4.340 0.000 0.000 0.237 170 L C 0.235 177.141 176.870 0.061 0.000 1.288 170 L CA -0.462 54.352 54.840 -0.043 0.000 1.110 170 L CB -0.258 41.722 42.059 -0.132 0.000 1.441 170 L HN 0.052 nan 8.230 nan 0.000 0.474 171 E N 0.740 120.963 120.200 0.038 0.000 2.608 171 E HA 0.115 4.465 4.350 0.000 0.000 0.259 171 E C 1.183 177.833 176.600 0.083 0.000 0.951 171 E CA 1.312 57.746 56.400 0.056 0.000 0.945 171 E CB 0.398 30.114 29.700 0.027 0.000 0.916 171 E HN 0.466 nan 8.360 nan 0.000 0.477 172 G N 4.288 113.150 108.800 0.103 0.000 2.399 172 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 172 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 172 G C 0.276 175.257 174.900 0.136 0.000 1.096 172 G CA -0.156 45.002 45.100 0.097 0.000 0.650 172 G HN 0.598 nan 8.290 nan 0.000 0.512 173 F N 4.618 124.591 119.950 0.039 0.000 2.506 173 F HA 0.349 4.876 4.527 0.000 0.000 0.387 173 F C 1.039 176.901 175.800 0.104 0.000 1.053 173 F CA 0.427 58.466 58.000 0.065 0.000 1.083 173 F CB 0.249 39.280 39.000 0.052 0.000 1.010 173 F HN 0.065 nan 8.300 nan 0.000 0.551 174 K N 6.582 126.814 120.400 -0.280 0.000 2.273 174 K HA 0.567 4.887 4.320 0.000 0.000 0.287 174 K C -0.308 176.145 176.600 -0.245 0.000 1.089 174 K CA -0.271 55.916 56.287 -0.166 0.000 0.909 174 K CB 0.623 33.053 32.500 -0.117 0.000 1.123 174 K HN 0.608 nan 8.250 nan 0.000 0.473 175 A N 4.211 127.045 122.820 0.024 0.000 2.454 175 A HA 0.537 4.857 4.320 0.000 0.000 0.302 175 A C -2.537 175.156 177.584 0.182 0.000 1.079 175 A CA -1.628 50.519 52.037 0.184 0.000 0.731 175 A CB 0.952 20.303 19.000 0.585 0.000 1.299 175 A HN 0.444 nan 8.150 nan 0.000 0.413 176 P HA 0.130 nan 4.420 nan 0.000 0.266 176 P C 0.028 177.404 177.300 0.127 0.000 1.419 176 P CA 0.453 63.616 63.100 0.106 0.000 1.112 176 P CB -0.087 31.639 31.700 0.043 0.000 1.438 177 T N -1.405 113.204 114.554 0.092 0.000 3.533 177 T HA 0.137 4.487 4.350 0.000 0.000 0.275 177 T C 0.915 175.640 174.700 0.041 0.000 1.000 177 T CA -0.434 61.705 62.100 0.065 0.000 1.015 177 T CB -0.106 68.816 68.868 0.090 0.000 1.153 177 T HN -0.014 nan 8.240 nan 0.000 0.504 178 E N 1.721 121.938 120.200 0.029 0.000 2.333 178 E HA 0.075 4.425 4.350 0.000 0.000 0.200 178 E C 1.469 178.074 176.600 0.007 0.000 1.010 178 E CA 1.496 57.907 56.400 0.018 0.000 0.841 178 E CB -0.661 29.045 29.700 0.009 0.000 0.757 178 E HN 1.045 nan 8.360 nan 0.000 0.508 179 G N 0.000 108.794 108.800 -0.010 0.000 5.446 179 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 179 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 179 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925