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 3psn_1_A DATA FIRST_RESID 0 DATA SEQUENCE RMLVLVLGDL HIPHRCNSLP AKFKKLLVPG KIQHILCTGN LCTKESYDYL DATA SEQUENCE KTLAGDVHIV RGDFDENLNY PEQKVVTVGQ FKIGLIHGHQ VIPWGDMASL DATA SEQUENCE ALLQRQFDVD ILISGHTHKF EAFEHENKFY INPGSATGAY NALETNIIPS DATA SEQUENCE FVLMDIQAST VVTYVYQLIG DDVKVERIEY KKS 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.335 176.300 0.058 0.000 0.893 0 R CA 0.000 56.130 56.100 0.049 0.000 0.921 0 R CB 0.000 30.322 30.300 0.037 0.000 0.687 1 M N 3.116 122.761 119.600 0.076 0.000 2.395 1 M HA 0.422 4.717 4.480 -0.308 0.000 0.307 1 M C -1.076 175.278 176.300 0.090 0.000 1.091 1 M CA -0.785 54.576 55.300 0.102 0.000 0.919 1 M CB 2.103 34.814 32.600 0.184 0.000 1.662 1 M HN 0.314 nan 8.290 nan 0.000 0.440 2 L N 3.841 125.107 121.223 0.072 0.000 2.282 2 L HA 0.777 4.932 4.340 -0.308 0.000 0.288 2 L C -1.263 175.655 176.870 0.082 0.000 1.033 2 L CA -0.428 54.450 54.840 0.063 0.000 0.807 2 L CB 1.437 43.510 42.059 0.024 0.000 1.209 2 L HN 0.565 nan 8.230 nan 0.000 0.423 3 V N 5.844 125.812 119.914 0.090 0.000 2.487 3 V HA 0.412 4.347 4.120 -0.308 0.000 0.298 3 V C -0.458 175.683 176.094 0.078 0.000 1.028 3 V CA -0.779 61.581 62.300 0.100 0.000 0.860 3 V CB 1.618 33.495 31.823 0.089 0.000 0.991 3 V HN 0.615 nan 8.190 nan 0.000 0.427 4 L N 6.575 127.829 121.223 0.051 0.000 2.276 4 L HA 0.644 4.799 4.340 -0.308 0.000 0.286 4 L C -0.393 176.510 176.870 0.055 0.000 1.061 4 L CA 0.258 55.119 54.840 0.036 0.000 0.807 4 L CB 1.469 43.489 42.059 -0.063 0.000 1.177 4 L HN 0.468 nan 8.230 nan 0.000 0.429 5 V N 7.171 127.145 119.914 0.100 0.000 2.407 5 V HA 0.578 4.513 4.120 -0.308 0.000 0.291 5 V C -0.108 176.061 176.094 0.124 0.000 1.018 5 V CA -0.499 61.861 62.300 0.100 0.000 0.842 5 V CB 1.181 33.072 31.823 0.114 0.000 0.996 5 V HN 0.831 nan 8.190 nan 0.000 0.426 6 L N 3.229 124.500 121.223 0.080 0.000 2.630 6 L HA 1.156 5.311 4.340 -0.308 0.000 0.258 6 L C -0.267 176.640 176.870 0.063 0.000 1.072 6 L CA -0.453 54.438 54.840 0.084 0.000 0.885 6 L CB 2.194 44.264 42.059 0.018 0.000 1.502 6 L HN 0.749 nan 8.230 nan 0.000 0.406 7 G N -1.157 107.678 108.800 0.057 0.000 2.321 7 G HA2 0.342 4.117 3.960 -0.308 0.000 0.296 7 G HA3 0.342 4.117 3.960 -0.308 0.000 0.296 7 G C -1.560 173.331 174.900 -0.015 0.000 1.287 7 G CA -0.007 45.115 45.100 0.036 0.000 0.846 7 G HN 0.864 nan 8.290 nan 0.000 0.508 8 D N -0.114 120.251 120.400 -0.058 0.000 2.689 8 D HA -0.143 4.312 4.640 -0.308 0.000 0.237 8 D C 1.790 177.971 176.300 -0.197 0.000 1.148 8 D CA 1.033 54.905 54.000 -0.213 0.000 0.656 8 D CB -0.729 39.869 40.800 -0.336 0.000 1.050 8 D HN 0.400 nan 8.370 nan 0.000 0.426 9 L N -0.494 120.633 121.223 -0.160 0.000 2.095 9 L HA -0.069 4.086 4.340 -0.308 0.000 0.204 9 L C 1.006 177.882 176.870 0.010 0.000 1.080 9 L CA 0.665 55.471 54.840 -0.058 0.000 0.759 9 L CB -0.326 41.708 42.059 -0.042 0.000 0.914 9 L HN 0.358 nan 8.230 nan 0.000 0.439 10 H N 0.363 119.423 119.070 -0.018 0.000 2.748 10 H HA -0.085 4.285 4.556 -0.310 0.000 0.322 10 H C -0.177 175.128 175.328 -0.038 0.000 1.208 10 H CA 0.455 56.499 56.048 -0.006 0.000 1.151 10 H CB -1.805 27.945 29.762 -0.020 0.000 1.505 10 H HN 0.293 nan 8.280 nan 0.000 0.429 11 I N 2.397 122.968 120.570 0.001 0.000 2.359 11 I HA 0.136 4.121 4.170 -0.308 0.000 0.294 11 I C -1.301 174.715 176.117 -0.168 0.000 0.987 11 I CA -1.685 59.578 61.300 -0.062 0.000 1.225 11 I CB 1.903 39.867 38.000 -0.060 0.000 1.366 11 I HN -0.053 nan 8.210 nan 0.000 0.466 12 P HA 0.152 nan 4.420 nan 0.000 0.275 12 P C 0.698 177.930 177.300 -0.113 0.000 1.310 12 P CA 0.493 63.476 63.100 -0.194 0.000 0.904 12 P CB 0.104 31.691 31.700 -0.188 0.000 1.381 13 H N 0.349 119.456 119.070 0.061 0.000 2.470 13 H HA 0.167 4.538 4.556 -0.309 0.000 0.289 13 H C 1.707 177.075 175.328 0.066 0.000 1.033 13 H CA 0.845 56.930 56.048 0.062 0.000 1.331 13 H CB 0.230 30.031 29.762 0.065 0.000 1.414 13 H HN 0.076 nan 8.280 nan 0.000 0.545 14 R N -0.908 119.669 120.500 0.128 0.000 2.419 14 R HA 0.299 4.454 4.340 -0.308 0.000 0.235 14 R C -0.506 175.835 176.300 0.068 0.000 0.899 14 R CA 0.128 56.260 56.100 0.053 0.000 1.048 14 R CB 1.084 31.186 30.300 -0.331 0.000 1.182 14 R HN 0.057 nan 8.270 nan 0.000 0.544 15 C N 1.363 120.695 119.300 0.053 0.000 3.090 15 C HA 0.160 4.435 4.460 -0.308 0.000 0.347 15 C C 0.790 175.781 174.990 0.002 0.000 1.147 15 C CA -1.221 57.816 59.018 0.031 0.000 1.305 15 C CB 1.979 29.733 27.740 0.023 0.000 1.692 15 C HN 0.495 nan 8.230 nan 0.000 0.506 16 N N 1.084 119.779 118.700 -0.008 0.000 2.354 16 N HA -0.026 4.529 4.740 -0.308 0.000 0.179 16 N C 0.333 175.811 175.510 -0.053 0.000 1.021 16 N CA 1.065 54.098 53.050 -0.028 0.000 0.887 16 N CB 0.177 38.651 38.487 -0.021 0.000 0.974 16 N HN 0.923 nan 8.380 nan 0.000 0.437 17 S N -1.323 114.344 115.700 -0.056 0.000 2.643 17 S HA 0.352 4.637 4.470 -0.308 0.000 0.266 17 S C -1.146 173.405 174.600 -0.083 0.000 1.130 17 S CA -1.105 57.040 58.200 -0.092 0.000 0.817 17 S CB 0.743 63.874 63.200 -0.114 0.000 1.107 17 S HN -0.014 nan 8.310 nan 0.000 0.471 18 L N 2.218 123.368 121.223 -0.120 0.000 2.490 18 L HA 0.408 4.563 4.340 -0.308 0.000 0.274 18 L C -2.228 174.606 176.870 -0.060 0.000 1.201 18 L CA -0.933 53.867 54.840 -0.066 0.000 0.869 18 L CB -0.524 41.466 42.059 -0.116 0.000 1.123 18 L HN 0.546 nan 8.230 nan 0.000 0.484 19 P HA -0.014 nan 4.420 nan 0.000 0.262 19 P C 0.084 177.329 177.300 -0.092 0.000 1.182 19 P CA 0.378 63.382 63.100 -0.160 0.000 0.761 19 P CB 0.543 31.971 31.700 -0.453 0.000 0.795 20 A N 5.073 127.847 122.820 -0.076 0.000 1.903 20 A HA -0.283 3.852 4.320 -0.308 0.000 0.219 20 A C 1.874 179.467 177.584 0.014 0.000 1.191 20 A CA 1.805 53.824 52.037 -0.030 0.000 0.638 20 A CB -0.983 17.998 19.000 -0.032 0.000 0.823 20 A HN 0.530 nan 8.150 nan 0.000 0.451 21 K N -1.393 118.999 120.400 -0.013 0.000 2.281 21 K HA -0.058 4.077 4.320 -0.308 0.000 0.203 21 K C 1.557 178.323 176.600 0.277 0.000 1.046 21 K CA 1.324 57.651 56.287 0.067 0.000 0.938 21 K CB -0.290 32.212 32.500 0.002 0.000 0.737 21 K HN 0.701 nan 8.250 nan 0.000 0.458 22 F N 0.533 120.532 119.950 0.081 0.000 2.262 22 F HA -0.052 4.293 4.527 -0.304 0.000 0.292 22 F C 2.100 177.898 175.800 -0.004 0.000 1.081 22 F CA 0.251 58.314 58.000 0.105 0.000 1.355 22 F CB 0.134 39.200 39.000 0.111 0.000 1.069 22 F HN -0.107 nan 8.300 nan 0.000 0.506 23 K N 0.814 121.317 120.400 0.173 0.000 2.211 23 K HA -0.175 3.960 4.320 -0.308 0.000 0.204 23 K C 1.644 178.293 176.600 0.081 0.000 1.047 23 K CA 1.097 57.439 56.287 0.091 0.000 0.935 23 K CB -0.084 32.431 32.500 0.024 0.000 0.728 23 K HN 0.174 nan 8.250 nan 0.000 0.452 24 K N 0.350 120.806 120.400 0.092 0.000 2.283 24 K HA -0.045 4.090 4.320 -0.308 0.000 0.202 24 K C 1.512 178.152 176.600 0.066 0.000 1.048 24 K CA 0.732 57.062 56.287 0.072 0.000 0.948 24 K CB 0.149 32.696 32.500 0.079 0.000 0.742 24 K HN 0.125 nan 8.250 nan 0.000 0.458 25 L N 0.466 121.736 121.223 0.079 0.000 2.585 25 L HA 0.142 4.297 4.340 -0.308 0.000 0.226 25 L C 0.111 176.957 176.870 -0.040 0.000 1.113 25 L CA 0.022 54.886 54.840 0.042 0.000 0.876 25 L CB 0.355 42.465 42.059 0.085 0.000 1.072 25 L HN 0.030 nan 8.230 nan 0.000 0.468 26 L N 0.804 121.998 121.223 -0.048 0.000 2.318 26 L HA 0.482 4.637 4.340 -0.308 0.000 0.277 26 L C -0.816 176.010 176.870 -0.073 0.000 1.008 26 L CA -0.348 54.429 54.840 -0.105 0.000 0.846 26 L CB 2.154 44.123 42.059 -0.150 0.000 1.220 26 L HN -0.230 nan 8.230 nan 0.000 0.423 27 V N 5.165 125.026 119.914 -0.088 0.000 2.735 27 V HA 0.661 4.596 4.120 -0.308 0.000 0.310 27 V C -2.273 173.755 176.094 -0.109 0.000 1.061 27 V CA -2.090 60.163 62.300 -0.078 0.000 0.913 27 V CB 2.777 34.571 31.823 -0.048 0.000 1.005 27 V HN 0.449 nan 8.190 nan 0.000 0.428 28 P HA 0.324 nan 4.420 nan 0.000 0.267 28 P C 0.716 177.957 177.300 -0.098 0.000 1.201 28 P CA 1.559 64.584 63.100 -0.124 0.000 0.775 28 P CB 0.658 32.293 31.700 -0.109 0.000 0.854 29 G N 0.764 109.503 108.800 -0.103 0.000 2.159 29 G HA2 -0.245 3.530 3.960 -0.308 0.000 0.256 29 G HA3 -0.245 3.530 3.960 -0.308 0.000 0.256 29 G C 1.060 175.914 174.900 -0.078 0.000 0.977 29 G CA 0.211 45.261 45.100 -0.084 0.000 0.652 29 G HN 0.490 nan 8.290 nan 0.000 0.531 30 K N -0.569 119.779 120.400 -0.087 0.000 2.306 30 K HA 0.374 4.509 4.320 -0.308 0.000 0.200 30 K C 1.221 177.775 176.600 -0.078 0.000 1.083 30 K CA 0.371 56.614 56.287 -0.073 0.000 0.959 30 K CB 0.400 32.858 32.500 -0.070 0.000 0.994 30 K HN 0.472 nan 8.250 nan 0.000 0.492 31 I N 2.052 122.562 120.570 -0.100 0.000 2.365 31 I HA 0.066 4.051 4.170 -0.308 0.000 0.291 31 I C 1.056 177.086 176.117 -0.145 0.000 1.004 31 I CA -0.163 61.078 61.300 -0.099 0.000 1.311 31 I CB 1.607 39.543 38.000 -0.107 0.000 1.401 31 I HN -0.059 nan 8.210 nan 0.000 0.491 32 Q N 3.614 123.312 119.800 -0.170 0.000 2.204 32 Q HA 0.164 4.319 4.340 -0.308 0.000 0.198 32 Q C -0.344 175.267 176.000 -0.648 0.000 0.946 32 Q CA 1.250 56.814 55.803 -0.398 0.000 0.859 32 Q CB 0.321 28.814 28.738 -0.408 0.000 0.946 32 Q HN 0.514 nan 8.270 nan 0.000 0.474 33 H N -1.226 117.841 119.070 -0.005 0.000 2.851 33 H HA 0.463 4.834 4.556 -0.309 0.000 0.372 33 H C -0.808 174.523 175.328 0.004 0.000 1.158 33 H CA -0.742 55.320 56.048 0.023 0.000 1.159 33 H CB 1.665 31.479 29.762 0.085 0.000 1.757 33 H HN -0.023 nan 8.280 nan 0.000 0.546 34 I N 3.505 124.149 120.570 0.123 0.000 2.406 34 I HA 0.227 4.212 4.170 -0.308 0.000 0.290 34 I C -0.456 175.724 176.117 0.104 0.000 0.999 34 I CA -0.574 60.756 61.300 0.050 0.000 1.124 34 I CB 1.825 39.790 38.000 -0.058 0.000 1.289 34 I HN 0.178 nan 8.210 nan 0.000 0.441 35 L N 6.310 127.583 121.223 0.084 0.000 2.305 35 L HA 0.500 4.655 4.340 -0.308 0.000 0.284 35 L C -0.584 176.314 176.870 0.046 0.000 1.013 35 L CA -0.493 54.394 54.840 0.078 0.000 0.819 35 L CB 1.720 43.809 42.059 0.050 0.000 1.227 35 L HN 0.611 nan 8.230 nan 0.000 0.417 36 C N 2.258 121.579 119.300 0.034 0.000 2.345 36 C HA 0.409 4.684 4.460 -0.308 0.000 0.323 36 C C 1.623 176.634 174.990 0.034 0.000 1.276 36 C CA -0.227 58.803 59.018 0.021 0.000 1.543 36 C CB 1.029 28.764 27.740 -0.010 0.000 2.211 36 C HN 0.973 nan 8.230 nan 0.000 0.493 37 T N 2.298 116.896 114.554 0.074 0.000 3.215 37 T HA 0.434 4.599 4.350 -0.308 0.000 0.254 37 T C 1.018 175.852 174.700 0.223 0.000 1.149 37 T CA 0.879 63.063 62.100 0.141 0.000 1.042 37 T CB -0.700 68.259 68.868 0.153 0.000 0.966 37 T HN 2.214 nan 8.240 nan 0.000 0.534 38 G N 1.849 110.695 108.800 0.077 0.000 2.725 38 G HA2 -0.219 3.556 3.960 -0.308 0.000 0.220 38 G HA3 -0.219 3.556 3.960 -0.308 0.000 0.220 38 G C -0.068 174.791 174.900 -0.068 0.000 1.357 38 G CA -0.424 44.671 45.100 -0.008 0.000 0.866 38 G HN 0.618 nan 8.290 nan 0.000 0.548 39 N N -1.176 117.403 118.700 -0.202 0.000 2.758 39 N HA -0.184 4.371 4.740 -0.308 0.000 0.248 39 N C 1.521 176.856 175.510 -0.292 0.000 1.076 39 N CA 0.544 53.407 53.050 -0.312 0.000 0.696 39 N CB -0.786 37.456 38.487 -0.409 0.000 0.979 39 N HN 0.595 nan 8.380 nan 0.000 0.550 40 L N -1.223 119.933 121.223 -0.111 0.000 2.049 40 L HA -0.043 4.112 4.340 -0.308 0.000 0.203 40 L C 1.595 178.439 176.870 -0.043 0.000 1.074 40 L CA 1.245 56.054 54.840 -0.050 0.000 0.749 40 L CB -0.141 41.946 42.059 0.047 0.000 0.907 40 L HN 0.555 nan 8.230 nan 0.000 0.439 41 C N -0.460 118.841 119.300 0.001 0.000 4.784 41 C HA -0.131 4.144 4.460 -0.308 0.000 0.250 41 C C 0.648 175.655 174.990 0.029 0.000 1.184 41 C CA 0.569 59.609 59.018 0.037 0.000 1.694 41 C CB -2.633 25.145 27.740 0.065 0.000 1.593 41 C HN 0.768 nan 8.230 nan 0.000 0.680 42 T N -1.987 112.593 114.554 0.043 0.000 3.033 42 T HA 0.286 4.451 4.350 -0.308 0.000 0.362 42 T C 0.181 174.931 174.700 0.083 0.000 1.723 42 T CA 0.072 62.194 62.100 0.037 0.000 1.110 42 T CB 0.801 69.665 68.868 -0.007 0.000 1.515 42 T HN 0.299 nan 8.240 nan 0.000 0.484 43 K N 1.172 121.616 120.400 0.072 0.000 2.209 43 K HA -0.093 4.042 4.320 -0.308 0.000 0.204 43 K C 1.590 178.281 176.600 0.151 0.000 1.048 43 K CA 1.708 58.068 56.287 0.121 0.000 0.940 43 K CB 0.100 32.640 32.500 0.067 0.000 0.729 43 K HN 0.579 nan 8.250 nan 0.000 0.451 44 E N 0.396 120.649 120.200 0.089 0.000 2.070 44 E HA -0.181 3.984 4.350 -0.308 0.000 0.197 44 E C 2.021 178.684 176.600 0.106 0.000 1.004 44 E CA 1.545 57.989 56.400 0.073 0.000 0.805 44 E CB -0.412 29.301 29.700 0.022 0.000 0.744 44 E HN 0.244 nan 8.360 nan 0.000 0.451 45 S N 0.675 116.437 115.700 0.104 0.000 2.383 45 S HA -0.153 4.132 4.470 -0.308 0.000 0.227 45 S C 1.874 176.578 174.600 0.173 0.000 1.026 45 S CA 1.033 59.307 58.200 0.125 0.000 0.981 45 S CB -0.507 62.740 63.200 0.077 0.000 0.818 45 S HN 0.332 nan 8.310 nan 0.000 0.472 46 Y N 2.715 123.058 120.300 0.073 0.000 2.224 46 Y HA -0.176 4.188 4.550 -0.310 0.000 0.289 46 Y C 1.806 177.730 175.900 0.040 0.000 1.146 46 Y CA 1.515 59.649 58.100 0.057 0.000 1.182 46 Y CB -0.352 38.169 38.460 0.101 0.000 0.983 46 Y HN 0.161 nan 8.280 nan 0.000 0.524 47 D N -0.948 119.518 120.400 0.109 0.000 2.117 47 D HA -0.223 4.232 4.640 -0.308 0.000 0.198 47 D C 1.887 178.165 176.300 -0.037 0.000 0.982 47 D CA 1.494 55.506 54.000 0.021 0.000 0.828 47 D CB -0.766 40.092 40.800 0.096 0.000 0.967 47 D HN 0.453 nan 8.370 nan 0.000 0.464 48 Y N 2.010 122.259 120.300 -0.086 0.000 2.081 48 Y HA -0.220 4.143 4.550 -0.311 0.000 0.280 48 Y C 2.275 178.082 175.900 -0.154 0.000 1.163 48 Y CA 1.434 59.474 58.100 -0.101 0.000 1.135 48 Y CB -0.634 37.778 38.460 -0.079 0.000 0.970 48 Y HN -0.102 nan 8.280 nan 0.000 0.498 49 L N 0.134 121.182 121.223 -0.291 0.000 2.079 49 L HA -0.262 3.893 4.340 -0.308 0.000 0.210 49 L C 2.535 179.138 176.870 -0.446 0.000 1.081 49 L CA 1.719 56.308 54.840 -0.418 0.000 0.752 49 L CB -0.635 41.255 42.059 -0.283 0.000 0.896 49 L HN 0.161 nan 8.230 nan 0.000 0.433 50 K N -0.218 119.907 120.400 -0.458 0.000 2.209 50 K HA -0.144 3.991 4.320 -0.308 0.000 0.204 50 K C 2.148 178.578 176.600 -0.284 0.000 1.048 50 K CA 1.782 57.837 56.287 -0.387 0.000 0.940 50 K CB -0.166 32.098 32.500 -0.394 0.000 0.729 50 K HN 0.515 nan 8.250 nan 0.000 0.451 51 T N -0.918 113.459 114.554 -0.296 0.000 2.915 51 T HA -0.046 4.119 4.350 -0.308 0.000 0.269 51 T C 1.902 176.432 174.700 -0.283 0.000 1.071 51 T CA 0.662 62.612 62.100 -0.249 0.000 1.132 51 T CB -0.138 68.597 68.868 -0.220 0.000 0.878 51 T HN 0.086 nan 8.240 nan 0.000 0.479 52 L N 0.483 121.478 121.223 -0.381 0.000 2.162 52 L HA 0.461 4.616 4.340 -0.308 0.000 0.205 52 L C 1.380 178.103 176.870 -0.244 0.000 1.086 52 L CA 0.519 55.158 54.840 -0.334 0.000 0.778 52 L CB -0.310 41.500 42.059 -0.415 0.000 0.928 52 L HN 0.474 nan 8.230 nan 0.000 0.446 53 A N -1.546 121.129 122.820 -0.242 0.000 2.606 53 A HA 0.582 4.717 4.320 -0.308 0.000 0.293 53 A C 0.418 177.885 177.584 -0.196 0.000 1.082 53 A CA 0.058 51.974 52.037 -0.202 0.000 0.685 53 A CB 0.850 19.736 19.000 -0.191 0.000 1.284 53 A HN 0.064 nan 8.150 nan 0.000 0.408 54 G N -0.512 108.188 108.800 -0.168 0.000 2.411 54 G HA2 0.117 3.892 3.960 -0.308 0.000 0.213 54 G HA3 0.117 3.892 3.960 -0.308 0.000 0.213 54 G C 0.204 175.018 174.900 -0.143 0.000 1.166 54 G CA 1.058 46.073 45.100 -0.142 0.000 0.802 54 G HN 0.706 nan 8.290 nan 0.000 0.533 55 D N 0.935 121.251 120.400 -0.139 0.000 2.483 55 D HA 0.341 4.796 4.640 -0.308 0.000 0.220 55 D C -0.406 175.803 176.300 -0.153 0.000 1.173 55 D CA -0.195 53.735 54.000 -0.116 0.000 0.964 55 D CB 0.618 41.459 40.800 0.068 0.000 1.046 55 D HN -0.079 nan 8.370 nan 0.000 0.517 56 V N 5.478 125.248 119.914 -0.241 0.000 2.328 56 V HA 0.215 4.149 4.120 -0.308 0.000 0.278 56 V C 0.058 176.006 176.094 -0.242 0.000 1.021 56 V CA -0.774 61.408 62.300 -0.197 0.000 0.838 56 V CB 0.965 32.648 31.823 -0.233 0.000 0.999 56 V HN 0.474 nan 8.190 nan 0.000 0.447 57 H N 5.739 124.818 119.070 0.015 0.000 2.519 57 H HA 0.581 4.952 4.556 -0.308 0.000 0.316 57 H C -0.472 174.830 175.328 -0.043 0.000 1.065 57 H CA -0.243 55.806 56.048 0.001 0.000 1.264 57 H CB 2.540 32.304 29.762 0.002 0.000 1.413 57 H HN 0.572 nan 8.280 nan 0.000 0.465 58 I N 3.527 124.084 120.570 -0.021 0.000 2.730 58 I HA 0.387 4.372 4.170 -0.308 0.000 0.298 58 I C -0.649 175.347 176.117 -0.201 0.000 1.089 58 I CA -1.022 60.174 61.300 -0.173 0.000 1.041 58 I CB 1.825 39.578 38.000 -0.412 0.000 1.235 58 I HN 0.331 nan 8.210 nan 0.000 0.423 59 V N 3.561 123.408 119.914 -0.112 0.000 3.019 59 V HA 0.620 4.555 4.120 -0.308 0.000 0.317 59 V C -0.253 175.857 176.094 0.027 0.000 1.094 59 V CA -0.995 61.300 62.300 -0.008 0.000 1.000 59 V CB 1.593 33.452 31.823 0.059 0.000 1.060 59 V HN 0.918 nan 8.190 nan 0.000 0.443 60 R N 1.386 121.963 120.500 0.128 0.000 2.267 60 R HA 0.572 4.727 4.340 -0.308 0.000 0.319 60 R C 0.318 176.630 176.300 0.019 0.000 1.067 60 R CA 0.338 56.519 56.100 0.135 0.000 0.936 60 R CB 0.566 30.955 30.300 0.148 0.000 1.006 60 R HN 1.189 nan 8.270 nan 0.000 0.452 61 G N 2.282 110.956 108.800 -0.209 0.000 2.522 61 G HA2 0.085 3.860 3.960 -0.308 0.000 0.304 61 G HA3 0.085 3.860 3.960 -0.308 0.000 0.304 61 G C -0.875 173.599 174.900 -0.710 0.000 1.210 61 G CA -0.804 43.851 45.100 -0.742 0.000 0.960 61 G HN 0.841 nan 8.290 nan 0.000 0.497 62 D N -1.087 118.654 120.400 -1.098 0.000 2.451 62 D HA 0.014 4.469 4.640 -0.308 0.000 0.254 62 D C 0.218 176.232 176.300 -0.476 0.000 1.204 62 D CA -0.084 53.329 54.000 -0.979 0.000 0.896 62 D CB 0.036 40.341 40.800 -0.826 0.000 1.136 62 D HN 0.494 nan 8.370 nan 0.000 0.499 63 F N -1.446 118.441 119.950 -0.106 0.000 2.656 63 F HA -0.246 4.096 4.527 -0.309 0.000 0.381 63 F C 0.286 176.069 175.800 -0.028 0.000 0.603 63 F CA 0.333 58.313 58.000 -0.033 0.000 1.335 63 F CB -1.507 37.498 39.000 0.009 0.000 1.836 63 F HN 0.269 nan 8.300 nan 0.000 0.290 64 D N 1.623 122.047 120.400 0.041 0.000 2.443 64 D HA 0.139 4.594 4.640 -0.308 0.000 0.239 64 D C 1.256 177.570 176.300 0.023 0.000 1.136 64 D CA 0.426 54.450 54.000 0.040 0.000 0.879 64 D CB 0.715 41.535 40.800 0.033 0.000 1.195 64 D HN 0.413 nan 8.370 nan 0.000 0.443 65 E N 0.694 120.897 120.200 0.005 0.000 2.051 65 E HA -0.104 4.061 4.350 -0.308 0.000 0.189 65 E C 0.625 177.154 176.600 -0.118 0.000 0.979 65 E CA 0.285 56.667 56.400 -0.030 0.000 0.803 65 E CB 0.052 29.739 29.700 -0.020 0.000 0.761 65 E HN 0.318 nan 8.360 nan 0.000 0.451 66 N N 1.169 119.721 118.700 -0.248 0.000 2.454 66 N HA -0.053 4.502 4.740 -0.308 0.000 0.260 66 N C 0.476 175.774 175.510 -0.355 0.000 1.218 66 N CA 0.316 53.092 53.050 -0.457 0.000 0.904 66 N CB 0.792 38.646 38.487 -1.056 0.000 1.065 66 N HN 0.094 nan 8.380 nan 0.000 0.462 67 L N 2.744 123.816 121.223 -0.251 0.000 2.463 67 L HA 0.129 4.284 4.340 -0.308 0.000 0.219 67 L C 1.090 177.894 176.870 -0.109 0.000 1.088 67 L CA 0.248 55.009 54.840 -0.131 0.000 0.849 67 L CB -0.187 41.822 42.059 -0.084 0.000 1.012 67 L HN 0.407 nan 8.230 nan 0.000 0.468 68 N N -0.607 117.985 118.700 -0.180 0.000 2.571 68 N HA -0.054 4.501 4.740 -0.308 0.000 0.189 68 N C -0.178 175.373 175.510 0.069 0.000 1.154 68 N CA 0.332 53.335 53.050 -0.079 0.000 0.907 68 N CB -0.135 38.291 38.487 -0.101 0.000 0.977 68 N HN 0.331 nan 8.380 nan 0.000 0.449 69 Y N 1.709 121.982 120.300 -0.044 0.000 2.393 69 Y HA 0.166 4.533 4.550 -0.305 0.000 0.338 69 Y C -1.703 174.196 175.900 -0.000 0.000 1.029 69 Y CA -2.707 55.378 58.100 -0.024 0.000 1.239 69 Y CB 0.379 38.821 38.460 -0.031 0.000 1.170 69 Y HN -0.008 nan 8.280 nan 0.000 0.515 70 P HA -0.034 nan 4.420 nan 0.000 0.269 70 P C 0.064 177.424 177.300 0.099 0.000 1.215 70 P CA -0.024 63.138 63.100 0.103 0.000 0.780 70 P CB 1.183 32.930 31.700 0.079 0.000 0.898 71 E N 0.302 120.547 120.200 0.074 0.000 2.152 71 E HA -0.116 4.049 4.350 -0.308 0.000 0.192 71 E C 0.843 177.478 176.600 0.059 0.000 0.983 71 E CA 1.217 57.661 56.400 0.074 0.000 0.818 71 E CB 0.372 30.098 29.700 0.043 0.000 0.758 71 E HN 0.617 nan 8.360 nan 0.000 0.467 72 Q N 0.167 119.989 119.800 0.037 0.000 2.377 72 Q HA 0.476 4.631 4.340 -0.308 0.000 0.279 72 Q C -1.435 174.573 176.000 0.013 0.000 1.049 72 Q CA -0.942 54.871 55.803 0.016 0.000 0.825 72 Q CB 2.100 30.836 28.738 -0.004 0.000 1.401 72 Q HN -0.154 nan 8.270 nan 0.000 0.404 73 K N 0.121 120.520 120.400 -0.003 0.000 2.509 73 K HA 0.769 4.904 4.320 -0.308 0.000 0.266 73 K C -1.314 175.260 176.600 -0.043 0.000 0.987 73 K CA -1.034 55.245 56.287 -0.013 0.000 0.868 73 K CB 2.339 34.841 32.500 0.002 0.000 1.421 73 K HN 0.310 nan 8.250 nan 0.000 0.444 74 V N 1.652 121.537 119.914 -0.049 0.000 2.444 74 V HA 0.394 4.329 4.120 -0.308 0.000 0.294 74 V C -0.704 175.329 176.094 -0.102 0.000 1.022 74 V CA -0.774 61.485 62.300 -0.068 0.000 0.850 74 V CB 1.565 33.363 31.823 -0.042 0.000 0.992 74 V HN 0.588 nan 8.190 nan 0.000 0.426 75 V N 3.317 123.140 119.914 -0.153 0.000 2.815 75 V HA 0.605 4.540 4.120 -0.308 0.000 0.314 75 V C 0.140 176.140 176.094 -0.156 0.000 1.064 75 V CA -0.455 61.702 62.300 -0.238 0.000 0.952 75 V CB 2.531 34.084 31.823 -0.450 0.000 1.020 75 V HN 0.875 nan 8.190 nan 0.000 0.439 76 T N 2.755 117.223 114.554 -0.144 0.000 2.792 76 T HA 0.655 4.820 4.350 -0.308 0.000 0.280 76 T C -0.731 173.898 174.700 -0.118 0.000 0.990 76 T CA -0.324 61.724 62.100 -0.086 0.000 0.960 76 T CB 1.343 70.181 68.868 -0.051 0.000 0.939 76 T HN 0.404 nan 8.240 nan 0.000 0.439 77 V N 2.845 122.720 119.914 -0.066 0.000 2.577 77 V HA 0.776 4.711 4.120 -0.308 0.000 0.303 77 V C 0.967 177.112 176.094 0.085 0.000 1.042 77 V CA -0.143 62.106 62.300 -0.085 0.000 0.872 77 V CB 0.940 32.659 31.823 -0.173 0.000 0.998 77 V HN 1.186 nan 8.190 nan 0.000 0.423 78 G N 4.566 113.411 108.800 0.075 0.000 2.622 78 G HA2 -0.316 3.459 3.960 -0.308 0.000 0.307 78 G HA3 -0.316 3.459 3.960 -0.308 0.000 0.307 78 G C 0.420 175.341 174.900 0.035 0.000 1.226 78 G CA 0.939 46.105 45.100 0.109 0.000 0.997 78 G HN 0.729 nan 8.290 nan 0.000 0.551 79 Q N 0.010 119.777 119.800 -0.056 0.000 2.204 79 Q HA 0.437 4.591 4.340 -0.308 0.000 0.209 79 Q C -0.436 175.298 176.000 -0.443 0.000 0.861 79 Q CA -0.097 55.532 55.803 -0.291 0.000 0.971 79 Q CB 0.410 28.892 28.738 -0.426 0.000 1.095 79 Q HN 0.337 nan 8.270 nan 0.000 0.486 80 F N 0.961 120.887 119.950 -0.039 0.000 2.427 80 F HA 0.347 4.697 4.527 -0.294 0.000 0.346 80 F C 0.290 176.062 175.800 -0.047 0.000 1.120 80 F CA -0.955 57.029 58.000 -0.026 0.000 1.033 80 F CB 1.193 40.187 39.000 -0.010 0.000 1.126 80 F HN -0.317 nan 8.300 nan 0.000 0.462 81 K N 4.571 125.034 120.400 0.105 0.000 2.258 81 K HA 0.560 4.695 4.320 -0.308 0.000 0.284 81 K C -0.768 175.854 176.600 0.037 0.000 1.051 81 K CA -0.160 56.149 56.287 0.036 0.000 0.923 81 K CB 1.033 33.537 32.500 0.006 0.000 1.046 81 K HN 0.549 nan 8.250 nan 0.000 0.474 82 I N 1.801 122.358 120.570 -0.021 0.000 2.436 82 I HA 0.288 4.273 4.170 -0.308 0.000 0.289 82 I C 0.320 176.386 176.117 -0.085 0.000 1.010 82 I CA -0.810 60.458 61.300 -0.053 0.000 1.098 82 I CB 2.112 40.071 38.000 -0.069 0.000 1.266 82 I HN 0.614 nan 8.210 nan 0.000 0.434 83 G N 6.025 114.765 108.800 -0.100 0.000 2.379 83 G HA2 0.670 4.445 3.960 -0.308 0.000 0.327 83 G HA3 0.670 4.445 3.960 -0.308 0.000 0.327 83 G C -1.543 173.298 174.900 -0.099 0.000 1.145 83 G CA -0.357 44.681 45.100 -0.103 0.000 0.905 83 G HN 0.378 nan 8.290 nan 0.000 0.466 84 L N 2.605 123.785 121.223 -0.072 0.000 2.438 84 L HA 0.828 4.983 4.340 -0.308 0.000 0.270 84 L C -1.019 175.840 176.870 -0.020 0.000 0.972 84 L CA -0.922 53.892 54.840 -0.043 0.000 0.831 84 L CB 1.614 43.657 42.059 -0.027 0.000 1.273 84 L HN 0.563 nan 8.230 nan 0.000 0.405 85 I N 2.309 122.875 120.570 -0.007 0.000 2.841 85 I HA 0.285 4.270 4.170 -0.308 0.000 0.298 85 I C 0.222 176.386 176.117 0.080 0.000 1.304 85 I CA -0.500 60.817 61.300 0.027 0.000 1.019 85 I CB 2.069 40.054 38.000 -0.025 0.000 1.282 85 I HN 0.874 nan 8.210 nan 0.000 0.432 86 H N 5.415 124.534 119.070 0.083 0.000 2.319 86 H HA 0.079 4.453 4.556 -0.303 0.000 0.299 86 H C 1.242 176.673 175.328 0.171 0.000 1.092 86 H CA 2.591 58.729 56.048 0.149 0.000 1.302 86 H CB 0.164 30.053 29.762 0.211 0.000 1.373 86 H HN 0.833 nan 8.280 nan 0.000 0.497 87 G N -0.878 107.912 108.800 -0.017 0.000 2.154 87 G HA2 -0.220 3.554 3.960 -0.308 0.000 0.186 87 G HA3 -0.220 3.554 3.960 -0.308 0.000 0.186 87 G C 0.496 175.265 174.900 -0.218 0.000 1.000 87 G CA 0.262 45.288 45.100 -0.124 0.000 0.664 87 G HN 0.802 nan 8.290 nan 0.000 0.513 88 H N -0.298 118.516 119.070 -0.426 0.000 2.524 88 H HA 0.478 4.847 4.556 -0.311 0.000 0.299 88 H C 1.400 176.577 175.328 -0.251 0.000 1.074 88 H CA 0.538 56.203 56.048 -0.638 0.000 1.115 88 H CB 0.338 29.680 29.762 -0.700 0.000 1.522 88 H HN 0.354 nan 8.280 nan 0.000 0.543 89 Q N 0.609 120.057 119.800 -0.587 0.000 2.107 89 Q HA 0.146 4.301 4.340 -0.308 0.000 0.195 89 Q C 0.565 176.423 176.000 -0.236 0.000 0.964 89 Q CA 1.155 56.667 55.803 -0.486 0.000 0.833 89 Q CB 0.583 29.104 28.738 -0.361 0.000 0.910 89 Q HN 0.240 nan 8.270 nan 0.000 0.465 90 V N 1.629 121.448 119.914 -0.160 0.000 5.406 90 V HA -0.220 3.715 4.120 -0.308 0.000 0.323 90 V C -0.607 175.441 176.094 -0.078 0.000 0.668 90 V CA 0.094 62.348 62.300 -0.077 0.000 1.227 90 V CB -1.877 29.924 31.823 -0.037 0.000 1.455 90 V HN 0.202 nan 8.190 nan 0.000 0.456 91 I N 5.870 126.376 120.570 -0.107 0.000 2.395 91 I HA 0.428 4.413 4.170 -0.308 0.000 0.289 91 I C -1.413 174.614 176.117 -0.150 0.000 1.023 91 I CA -1.710 59.502 61.300 -0.146 0.000 1.350 91 I CB 0.844 38.715 38.000 -0.215 0.000 1.409 91 I HN 0.324 nan 8.210 nan 0.000 0.507 92 P HA -0.027 nan 4.420 nan 0.000 0.266 92 P C -0.044 177.219 177.300 -0.061 0.000 1.215 92 P CA -0.081 63.010 63.100 -0.014 0.000 0.763 92 P CB 0.294 31.997 31.700 0.006 0.000 0.806 93 W N 2.927 124.222 121.300 -0.008 0.000 2.338 93 W HA -0.097 4.376 4.660 -0.312 0.000 0.304 93 W C 2.425 178.935 176.519 -0.016 0.000 1.212 93 W CA 1.825 59.161 57.345 -0.016 0.000 1.264 93 W CB -0.710 28.740 29.460 -0.016 0.000 1.142 93 W HN 0.495 nan 8.180 nan 0.000 0.512 94 G N -1.135 107.810 108.800 0.241 0.000 2.679 94 G HA2 -0.163 3.612 3.960 -0.308 0.000 0.212 94 G HA3 -0.163 3.612 3.960 -0.308 0.000 0.212 94 G C 0.090 175.040 174.900 0.083 0.000 1.137 94 G CA 0.367 45.557 45.100 0.150 0.000 0.787 94 G HN 0.037 nan 8.290 nan 0.000 0.534 95 D N 0.861 121.289 120.400 0.047 0.000 2.522 95 D HA 0.168 4.623 4.640 -0.308 0.000 0.218 95 D C 1.926 178.221 176.300 -0.008 0.000 1.149 95 D CA -0.495 53.510 54.000 0.008 0.000 0.981 95 D CB 0.092 40.882 40.800 -0.016 0.000 1.041 95 D HN -0.101 nan 8.370 nan 0.000 0.518 96 M N 1.665 121.273 119.600 0.013 0.000 2.149 96 M HA -0.120 4.175 4.480 -0.308 0.000 0.261 96 M C 2.063 178.353 176.300 -0.016 0.000 1.064 96 M CA 0.983 56.289 55.300 0.010 0.000 1.102 96 M CB -1.525 31.090 32.600 0.027 0.000 1.369 96 M HN 0.418 nan 8.290 nan 0.000 0.408 97 A N 0.303 123.114 122.820 -0.014 0.000 1.865 97 A HA -0.162 3.973 4.320 -0.308 0.000 0.217 97 A C 2.563 180.127 177.584 -0.033 0.000 1.191 97 A CA 2.469 54.495 52.037 -0.018 0.000 0.623 97 A CB -1.053 17.940 19.000 -0.012 0.000 0.826 97 A HN 0.504 nan 8.150 nan 0.000 0.444 98 S N -0.655 115.018 115.700 -0.045 0.000 2.383 98 S HA -0.138 4.147 4.470 -0.308 0.000 0.229 98 S C 1.828 176.373 174.600 -0.092 0.000 1.030 98 S CA 1.451 59.613 58.200 -0.063 0.000 1.002 98 S CB -0.420 62.735 63.200 -0.075 0.000 0.829 98 S HN 0.395 nan 8.310 nan 0.000 0.467 99 L N 1.655 122.806 121.223 -0.120 0.000 2.017 99 L HA -0.076 4.079 4.340 -0.308 0.000 0.208 99 L C 2.513 179.314 176.870 -0.115 0.000 1.073 99 L CA 1.838 56.570 54.840 -0.180 0.000 0.745 99 L CB -1.012 40.940 42.059 -0.178 0.000 0.894 99 L HN 0.287 nan 8.230 nan 0.000 0.432 100 A N -0.934 121.848 122.820 -0.064 0.000 1.908 100 A HA -0.219 3.916 4.320 -0.308 0.000 0.218 100 A C 2.302 179.870 177.584 -0.026 0.000 1.181 100 A CA 1.964 53.979 52.037 -0.036 0.000 0.627 100 A CB -0.883 18.106 19.000 -0.019 0.000 0.818 100 A HN 0.452 nan 8.150 nan 0.000 0.445 101 L N -0.958 120.248 121.223 -0.027 0.000 2.083 101 L HA -0.168 3.987 4.340 -0.308 0.000 0.209 101 L C 2.331 179.203 176.870 0.004 0.000 1.083 101 L CA 0.631 55.463 54.840 -0.013 0.000 0.752 101 L CB -0.442 41.606 42.059 -0.018 0.000 0.899 101 L HN 0.292 nan 8.230 nan 0.000 0.433 102 L N -0.443 120.776 121.223 -0.005 0.000 2.127 102 L HA -0.227 3.928 4.340 -0.308 0.000 0.211 102 L C 2.687 179.647 176.870 0.149 0.000 1.089 102 L CA 1.500 56.381 54.840 0.069 0.000 0.757 102 L CB -1.285 40.792 42.059 0.030 0.000 0.899 102 L HN 0.341 nan 8.230 nan 0.000 0.434 103 Q N -0.569 119.260 119.800 0.049 0.000 2.156 103 Q HA -0.289 3.866 4.340 -0.308 0.000 0.211 103 Q C 2.322 178.395 176.000 0.122 0.000 0.995 103 Q CA 1.769 57.611 55.803 0.064 0.000 0.877 103 Q CB -0.460 28.287 28.738 0.015 0.000 0.920 103 Q HN 0.508 nan 8.270 nan 0.000 0.416 104 R N 0.200 120.748 120.500 0.080 0.000 2.091 104 R HA -0.159 3.996 4.340 -0.308 0.000 0.238 104 R C 2.104 178.441 176.300 0.062 0.000 1.136 104 R CA 1.259 57.394 56.100 0.058 0.000 0.959 104 R CB 0.124 30.442 30.300 0.031 0.000 0.856 104 R HN 0.206 nan 8.270 nan 0.000 0.437 105 Q N -0.752 119.097 119.800 0.082 0.000 2.230 105 Q HA -0.087 4.068 4.340 -0.308 0.000 0.202 105 Q C 1.676 177.654 176.000 -0.038 0.000 0.963 105 Q CA 1.129 56.937 55.803 0.008 0.000 0.866 105 Q CB 0.084 28.809 28.738 -0.020 0.000 0.931 105 Q HN 0.346 nan 8.270 nan 0.000 0.452 106 F N 0.395 120.336 119.950 -0.016 0.000 2.512 106 F HA -0.036 4.312 4.527 -0.299 0.000 0.296 106 F C 1.116 176.920 175.800 0.006 0.000 1.110 106 F CA 0.401 58.405 58.000 0.007 0.000 1.446 106 F CB 0.258 39.278 39.000 0.033 0.000 1.092 106 F HN -0.054 nan 8.300 nan 0.000 0.554 107 D N 1.178 121.676 120.400 0.164 0.000 3.134 107 D HA 0.174 4.629 4.640 -0.308 0.000 0.248 107 D C -0.268 176.058 176.300 0.044 0.000 1.273 107 D CA 0.091 54.151 54.000 0.101 0.000 0.904 107 D CB -0.215 40.634 40.800 0.083 0.000 1.089 107 D HN 0.022 nan 8.370 nan 0.000 0.478 108 V N -2.522 117.398 119.914 0.011 0.000 3.126 108 V HA 0.505 4.440 4.120 -0.308 0.000 0.314 108 V C 0.822 176.914 176.094 -0.004 0.000 1.138 108 V CA -0.750 61.543 62.300 -0.012 0.000 1.034 108 V CB 2.023 33.811 31.823 -0.058 0.000 1.075 108 V HN -0.147 nan 8.190 nan 0.000 0.442 109 D N 0.608 121.041 120.400 0.054 0.000 2.162 109 D HA 0.183 4.638 4.640 -0.308 0.000 0.203 109 D C 0.488 176.813 176.300 0.041 0.000 0.967 109 D CA 1.809 55.901 54.000 0.155 0.000 0.840 109 D CB 0.423 41.441 40.800 0.363 0.000 0.972 109 D HN 0.538 nan 8.370 nan 0.000 0.482 110 I N 1.255 121.807 120.570 -0.030 0.000 2.478 110 I HA 0.199 4.184 4.170 -0.308 0.000 0.287 110 I C -1.154 174.828 176.117 -0.225 0.000 1.042 110 I CA -0.734 60.480 61.300 -0.143 0.000 1.067 110 I CB 2.154 40.123 38.000 -0.053 0.000 1.233 110 I HN -0.310 nan 8.210 nan 0.000 0.431 111 L N 7.543 128.528 121.223 -0.398 0.000 2.296 111 L HA 0.569 4.724 4.340 -0.308 0.000 0.286 111 L C -0.397 176.324 176.870 -0.249 0.000 1.023 111 L CA -0.028 54.595 54.840 -0.362 0.000 0.812 111 L CB 1.256 43.001 42.059 -0.523 0.000 1.223 111 L HN 0.404 nan 8.230 nan 0.000 0.421 112 I N 2.502 122.978 120.570 -0.156 0.000 2.498 112 I HA 0.684 4.669 4.170 -0.308 0.000 0.290 112 I C -0.247 175.831 176.117 -0.066 0.000 1.032 112 I CA -0.209 61.038 61.300 -0.088 0.000 1.073 112 I CB 2.071 40.045 38.000 -0.043 0.000 1.251 112 I HN 0.724 nan 8.210 nan 0.000 0.426 113 S N 3.138 118.812 115.700 -0.043 0.000 2.656 113 S HA 0.901 5.186 4.470 -0.308 0.000 0.273 113 S C -0.446 174.150 174.600 -0.007 0.000 1.168 113 S CA -0.294 57.887 58.200 -0.031 0.000 0.817 113 S CB 2.109 65.276 63.200 -0.055 0.000 1.146 113 S HN 0.761 nan 8.310 nan 0.000 0.475 114 G N -0.565 108.212 108.800 -0.039 0.000 3.259 114 G HA2 0.485 4.260 3.960 -0.308 0.000 0.193 114 G HA3 0.485 4.260 3.960 -0.308 0.000 0.193 114 G C 0.351 175.239 174.900 -0.020 0.000 1.457 114 G CA 0.910 46.009 45.100 -0.002 0.000 0.771 114 G HN 1.481 nan 8.290 nan 0.000 0.765 115 H N -1.108 117.811 119.070 -0.252 0.000 5.017 115 H HA -0.343 4.026 4.556 -0.312 0.000 0.071 115 H C 2.049 177.489 175.328 0.186 0.000 0.562 115 H CA 4.169 60.151 56.048 -0.110 0.000 1.051 115 H CB -1.518 28.053 29.762 -0.318 0.000 0.480 115 H HN 0.772 nan 8.280 nan 0.000 0.749 116 T N -2.021 112.583 114.554 0.084 0.000 3.072 116 T HA -0.077 4.088 4.350 -0.308 0.000 0.266 116 T C 0.888 175.664 174.700 0.127 0.000 1.127 116 T CA 1.310 63.420 62.100 0.017 0.000 1.107 116 T CB -0.587 68.318 68.868 0.062 0.000 0.910 116 T HN 0.869 nan 8.240 nan 0.000 0.513 117 H N 0.748 119.843 119.070 0.043 0.000 2.884 117 H HA -0.112 4.257 4.556 -0.311 0.000 0.289 117 H C -0.545 174.849 175.328 0.111 0.000 1.142 117 H CA 0.544 56.648 56.048 0.093 0.000 1.158 117 H CB -1.320 28.491 29.762 0.082 0.000 1.325 117 H HN 0.499 nan 8.280 nan 0.000 0.366 118 K N 0.909 121.438 120.400 0.214 0.000 2.463 118 K HA 0.235 4.370 4.320 -0.308 0.000 0.255 118 K C -0.383 176.321 176.600 0.174 0.000 0.942 118 K CA -0.780 55.614 56.287 0.180 0.000 0.814 118 K CB 1.852 34.421 32.500 0.114 0.000 1.122 118 K HN 0.018 nan 8.250 nan 0.000 0.425 119 F N 2.673 122.675 119.950 0.087 0.000 2.471 119 F HA 0.154 4.580 4.527 -0.170 0.000 0.353 119 F C -0.312 175.528 175.800 0.067 0.000 1.113 119 F CA 0.412 58.457 58.000 0.075 0.000 1.262 119 F CB 0.719 39.764 39.000 0.074 0.000 1.146 119 F HN 0.503 nan 8.300 nan 0.000 0.578 120 E N 3.506 123.022 120.200 -1.140 0.000 2.343 120 E HA 0.709 4.874 4.350 -0.308 0.000 0.278 120 E C -1.710 174.290 176.600 -0.999 0.000 0.910 120 E CA -1.218 54.587 56.400 -0.992 0.000 0.757 120 E CB 1.985 31.500 29.700 -0.308 0.000 1.218 120 E HN 0.807 nan 8.360 nan 0.000 0.435 121 A N 2.421 124.837 122.820 -0.673 0.000 2.488 121 A HA 0.804 4.939 4.320 -0.308 0.000 0.295 121 A C -1.608 175.820 177.584 -0.259 0.000 1.045 121 A CA -0.714 51.074 52.037 -0.415 0.000 0.703 121 A CB 0.584 19.597 19.000 0.023 0.000 1.271 121 A HN 0.602 nan 8.150 nan 0.000 0.400 122 F N -0.429 119.091 119.950 -0.716 0.000 2.746 122 F HA 0.704 5.027 4.527 -0.340 0.000 0.311 122 F C -1.057 174.391 175.800 -0.586 0.000 1.135 122 F CA -0.671 57.044 58.000 -0.474 0.000 0.954 122 F CB 0.940 39.780 39.000 -0.266 0.000 1.276 122 F HN 0.660 nan 8.300 nan 0.000 0.440 123 E N 2.108 122.357 120.200 0.083 0.000 2.231 123 E HA 0.353 4.518 4.350 -0.308 0.000 0.277 123 E C -1.696 175.170 176.600 0.443 0.000 0.999 123 E CA -0.581 55.950 56.400 0.218 0.000 0.827 123 E CB 1.019 30.970 29.700 0.418 0.000 1.101 123 E HN 0.799 nan 8.360 nan 0.000 0.393 124 H N 3.960 123.218 119.070 0.313 0.000 2.966 124 H HA 0.065 4.432 4.556 -0.315 0.000 0.347 124 H C -0.826 174.668 175.328 0.278 0.000 1.048 124 H CA -0.390 55.839 56.048 0.303 0.000 1.295 124 H CB 0.979 30.932 29.762 0.319 0.000 1.744 124 H HN 0.724 nan 8.280 nan 0.000 0.513 125 E N 3.289 123.353 120.200 -0.227 0.000 2.269 125 E HA -0.319 3.846 4.350 -0.308 0.000 0.223 125 E C 0.326 176.968 176.600 0.070 0.000 1.244 125 E CA 1.197 57.508 56.400 -0.150 0.000 0.713 125 E CB -1.273 28.258 29.700 -0.283 0.000 1.178 125 E HN 0.876 nan 8.360 nan 0.000 0.370 126 N N -1.110 117.692 118.700 0.170 0.000 2.878 126 N HA -0.198 4.357 4.740 -0.308 0.000 0.247 126 N C -0.819 174.892 175.510 0.335 0.000 1.021 126 N CA 2.019 55.232 53.050 0.273 0.000 0.873 126 N CB -0.304 38.283 38.487 0.167 0.000 1.128 126 N HN 0.444 nan 8.380 nan 0.000 0.571 127 K N -0.497 120.035 120.400 0.220 0.000 2.281 127 K HA 0.507 4.642 4.320 -0.308 0.000 0.242 127 K C -0.947 175.518 176.600 -0.224 0.000 0.971 127 K CA -0.698 55.602 56.287 0.021 0.000 0.834 127 K CB 1.388 33.853 32.500 -0.058 0.000 1.181 127 K HN 0.018 nan 8.250 nan 0.000 0.435 128 F N 1.673 121.160 119.950 -0.771 0.000 2.495 128 F HA 0.381 4.839 4.527 -0.114 0.000 0.327 128 F C -1.220 174.100 175.800 -0.800 0.000 1.103 128 F CA -0.594 56.910 58.000 -0.827 0.000 0.949 128 F CB 0.932 39.248 39.000 -1.140 0.000 1.142 128 F HN 0.352 nan 8.300 nan 0.000 0.457 129 Y N 6.227 125.851 120.300 -1.127 0.000 2.328 129 Y HA 0.619 4.953 4.550 -0.360 0.000 0.336 129 Y C -0.432 174.962 175.900 -0.844 0.000 0.960 129 Y CA -0.900 56.632 58.100 -0.947 0.000 1.134 129 Y CB 1.304 38.966 38.460 -1.330 0.000 1.166 129 Y HN 0.313 nan 8.280 nan 0.000 0.464 130 I N 3.707 124.087 120.570 -0.317 0.000 2.466 130 I HA 0.295 4.280 4.170 -0.308 0.000 0.289 130 I C -0.815 175.248 176.117 -0.089 0.000 1.026 130 I CA -0.786 60.417 61.300 -0.162 0.000 1.078 130 I CB 1.747 39.763 38.000 0.027 0.000 1.249 130 I HN 0.552 nan 8.210 nan 0.000 0.429 131 N N 8.391 127.042 118.700 -0.082 0.000 2.479 131 N HA 0.368 4.923 4.740 -0.308 0.000 0.261 131 N C -2.183 173.430 175.510 0.170 0.000 0.979 131 N CA -2.134 50.924 53.050 0.015 0.000 0.930 131 N CB 2.469 40.946 38.487 -0.017 0.000 1.172 131 N HN 0.237 nan 8.380 nan 0.000 0.499 132 P HA 0.120 nan 4.420 nan 0.000 0.241 132 P C 0.739 178.213 177.300 0.289 0.000 1.191 132 P CA 0.580 63.858 63.100 0.296 0.000 0.771 132 P CB 0.152 31.972 31.700 0.200 0.000 0.929 133 G N 0.323 109.269 108.800 0.243 0.000 2.645 133 G HA2 -0.222 3.553 3.960 -0.308 0.000 0.246 133 G HA3 -0.222 3.553 3.960 -0.308 0.000 0.246 133 G C -0.488 174.487 174.900 0.125 0.000 1.322 133 G CA -0.121 45.109 45.100 0.216 0.000 0.898 133 G HN 0.408 nan 8.290 nan 0.000 0.573 134 S N -0.026 115.721 115.700 0.079 0.000 2.438 134 S HA 0.622 4.907 4.470 -0.308 0.000 0.293 134 S C 1.370 176.046 174.600 0.126 0.000 1.141 134 S CA 0.604 58.789 58.200 -0.026 0.000 1.080 134 S CB 1.076 64.174 63.200 -0.170 0.000 0.978 134 S HN 2.006 nan 8.310 nan 0.000 0.479 135 A N 3.613 126.519 122.820 0.144 0.000 2.014 135 A HA 0.018 4.153 4.320 -0.308 0.000 0.218 135 A C 1.903 179.672 177.584 0.308 0.000 1.163 135 A CA 1.641 53.854 52.037 0.293 0.000 0.652 135 A CB -0.773 18.340 19.000 0.189 0.000 0.808 135 A HN 0.929 nan 8.150 nan 0.000 0.449 136 T N -4.266 110.373 114.554 0.142 0.000 3.122 136 T HA 0.405 4.570 4.350 -0.308 0.000 0.250 136 T C 1.287 176.028 174.700 0.069 0.000 1.067 136 T CA 0.836 62.985 62.100 0.082 0.000 0.966 136 T CB -0.054 68.839 68.868 0.042 0.000 1.002 136 T HN 1.500 nan 8.240 nan 0.000 0.542 137 G N 1.801 110.661 108.800 0.102 0.000 2.258 137 G HA2 -0.117 3.658 3.960 -0.308 0.000 0.274 137 G HA3 -0.117 3.658 3.960 -0.308 0.000 0.274 137 G C 0.401 175.365 174.900 0.106 0.000 1.021 137 G CA -0.009 45.154 45.100 0.104 0.000 0.798 137 G HN 1.238 nan 8.290 nan 0.000 0.507 138 A N -0.299 122.565 122.820 0.073 0.000 2.561 138 A HA 0.484 4.619 4.320 -0.308 0.000 0.234 138 A C 0.660 178.324 177.584 0.133 0.000 1.055 138 A CA 0.435 52.490 52.037 0.030 0.000 0.756 138 A CB -0.023 18.972 19.000 -0.008 0.000 0.986 138 A HN 1.694 nan 8.150 nan 0.000 0.505 139 Y N 1.798 122.183 120.300 0.142 0.000 2.480 139 Y HA 0.420 4.785 4.550 -0.308 0.000 0.338 139 Y C 0.407 176.316 175.900 0.016 0.000 1.220 139 Y CA -1.010 57.142 58.100 0.086 0.000 1.430 139 Y CB 0.137 38.610 38.460 0.021 0.000 1.311 139 Y HN 0.786 nan 8.280 nan 0.000 0.575 140 N N 1.239 119.979 118.700 0.066 0.000 2.604 140 N HA 0.492 5.047 4.740 -0.308 0.000 0.297 140 N C 0.349 175.896 175.510 0.061 0.000 1.266 140 N CA -0.563 52.365 53.050 -0.203 0.000 0.961 140 N CB 0.414 38.647 38.487 -0.423 0.000 1.166 140 N HN 0.803 nan 8.380 nan 0.000 0.601 141 A N -1.030 121.778 122.820 -0.020 0.000 2.209 141 A HA 0.055 4.190 4.320 -0.308 0.000 0.212 141 A C 1.619 179.213 177.584 0.016 0.000 1.158 141 A CA 0.522 52.578 52.037 0.032 0.000 0.742 141 A CB -0.920 18.096 19.000 0.027 0.000 0.790 141 A HN 0.645 nan 8.150 nan 0.000 0.472 142 L N -1.246 119.981 121.223 0.005 0.000 2.537 142 L HA 0.267 4.422 4.340 -0.308 0.000 0.224 142 L C 0.335 177.214 176.870 0.016 0.000 1.065 142 L CA 0.544 55.388 54.840 0.008 0.000 0.860 142 L CB 0.162 42.223 42.059 0.003 0.000 1.086 142 L HN 0.597 nan 8.230 nan 0.000 0.482 143 E N -2.910 117.310 120.200 0.035 0.000 2.401 143 E HA 0.190 4.355 4.350 -0.308 0.000 0.280 143 E C -0.370 176.280 176.600 0.084 0.000 1.039 143 E CA 0.017 56.442 56.400 0.042 0.000 0.814 143 E CB 0.904 30.629 29.700 0.043 0.000 1.275 143 E HN -0.033 nan 8.360 nan 0.000 0.448 144 T N -1.887 112.705 114.554 0.064 0.000 3.039 144 T HA 0.093 4.258 4.350 -0.308 0.000 0.250 144 T C 0.540 175.309 174.700 0.115 0.000 1.052 144 T CA 0.029 62.184 62.100 0.093 0.000 1.125 144 T CB -0.284 68.595 68.868 0.018 0.000 0.908 144 T HN 0.301 nan 8.240 nan 0.000 0.473 145 N N 2.523 121.273 118.700 0.083 0.000 2.807 145 N HA 0.282 4.837 4.740 -0.308 0.000 0.259 145 N C -1.085 174.483 175.510 0.096 0.000 1.149 145 N CA -0.171 52.926 53.050 0.080 0.000 1.042 145 N CB 0.017 38.537 38.487 0.055 0.000 1.367 145 N HN 0.375 nan 8.380 nan 0.000 0.516 146 I N 2.589 123.232 120.570 0.121 0.000 2.321 146 I HA 0.304 4.289 4.170 -0.308 0.000 0.291 146 I C 0.848 177.038 176.117 0.121 0.000 0.998 146 I CA -0.893 60.490 61.300 0.139 0.000 1.227 146 I CB 0.814 38.925 38.000 0.184 0.000 1.368 146 I HN 0.134 nan 8.210 nan 0.000 0.466 147 I N 8.686 129.328 120.570 0.120 0.000 2.578 147 I HA 0.058 4.043 4.170 -0.308 0.000 0.286 147 I C -1.903 174.301 176.117 0.146 0.000 1.126 147 I CA -1.281 60.086 61.300 0.112 0.000 1.380 147 I CB 0.098 38.161 38.000 0.105 0.000 1.408 147 I HN 0.235 nan 8.210 nan 0.000 0.532 148 P HA 0.050 nan 4.420 nan 0.000 0.264 148 P C -0.760 176.788 177.300 0.413 0.000 1.193 148 P CA 0.103 63.348 63.100 0.241 0.000 0.763 148 P CB 0.670 32.428 31.700 0.096 0.000 0.810 149 S N 2.284 118.230 115.700 0.409 0.000 2.570 149 S HA 0.887 5.172 4.470 -0.308 0.000 0.270 149 S C -1.042 173.668 174.600 0.184 0.000 1.149 149 S CA -0.768 57.563 58.200 0.219 0.000 0.837 149 S CB 1.345 64.550 63.200 0.009 0.000 1.124 149 S HN 0.403 nan 8.310 nan 0.000 0.465 150 F N -1.420 118.438 119.950 -0.153 0.000 2.789 150 F HA 0.910 5.257 4.527 -0.301 0.000 0.319 150 F C -2.034 173.733 175.800 -0.054 0.000 1.168 150 F CA -1.272 56.651 58.000 -0.128 0.000 0.934 150 F CB 0.812 39.660 39.000 -0.253 0.000 1.375 150 F HN 0.539 nan 8.300 nan 0.000 0.480 151 V N 2.092 122.134 119.914 0.213 0.000 2.709 151 V HA 0.561 4.496 4.120 -0.308 0.000 0.308 151 V C -0.803 175.452 176.094 0.269 0.000 1.062 151 V CA -0.753 61.649 62.300 0.169 0.000 0.901 151 V CB 1.966 33.906 31.823 0.195 0.000 1.003 151 V HN 0.742 nan 8.190 nan 0.000 0.425 152 L N 4.719 126.114 121.223 0.287 0.000 2.329 152 L HA 0.663 4.817 4.340 -0.308 0.000 0.279 152 L C -0.509 176.513 176.870 0.254 0.000 1.014 152 L CA -0.442 54.556 54.840 0.264 0.000 0.814 152 L CB 1.920 44.144 42.059 0.275 0.000 1.257 152 L HN 0.478 nan 8.230 nan 0.000 0.424 153 M N 2.477 122.171 119.600 0.155 0.000 2.243 153 M HA 0.292 4.587 4.480 -0.308 0.000 0.324 153 M C -1.239 175.114 176.300 0.088 0.000 1.031 153 M CA -0.579 54.767 55.300 0.078 0.000 0.949 153 M CB 2.035 34.622 32.600 -0.022 0.000 1.615 153 M HN 0.368 nan 8.290 nan 0.000 0.430 154 D N 4.016 124.477 120.400 0.102 0.000 2.329 154 D HA 0.490 4.945 4.640 -0.308 0.000 0.232 154 D C -1.226 175.073 176.300 -0.002 0.000 1.088 154 D CA -0.125 53.929 54.000 0.089 0.000 0.835 154 D CB 0.766 41.673 40.800 0.180 0.000 1.078 154 D HN 0.482 nan 8.370 nan 0.000 0.495 155 I N 3.560 124.128 120.570 -0.004 0.000 2.354 155 I HA 0.317 4.302 4.170 -0.308 0.000 0.292 155 I C -0.299 175.847 176.117 0.048 0.000 0.989 155 I CA -0.612 60.667 61.300 -0.034 0.000 1.188 155 I CB 1.606 39.582 38.000 -0.041 0.000 1.342 155 I HN 0.319 nan 8.210 nan 0.000 0.457 156 Q N 5.544 125.385 119.800 0.069 0.000 2.275 156 Q HA 0.533 4.688 4.340 -0.308 0.000 0.258 156 Q C -0.048 176.014 176.000 0.103 0.000 0.960 156 Q CA 0.107 55.957 55.803 0.078 0.000 0.801 156 Q CB 1.831 30.596 28.738 0.044 0.000 1.302 156 Q HN 0.915 nan 8.270 nan 0.000 0.433 157 A N 2.247 125.125 122.820 0.097 0.000 5.195 157 A HA -0.316 3.819 4.320 -0.308 0.000 0.310 157 A C 0.659 178.280 177.584 0.062 0.000 1.951 157 A CA 1.795 53.861 52.037 0.048 0.000 0.714 157 A CB -2.197 16.811 19.000 0.014 0.000 1.301 157 A HN 1.414 nan 8.150 nan 0.000 0.369 158 S N -0.727 114.987 115.700 0.023 0.000 2.574 158 S HA 0.541 4.826 4.470 -0.308 0.000 0.242 158 S C 0.163 174.856 174.600 0.154 0.000 0.982 158 S CA 0.901 59.091 58.200 -0.017 0.000 0.977 158 S CB -0.011 63.116 63.200 -0.122 0.000 0.814 158 S HN 1.277 nan 8.310 nan 0.000 0.464 159 T N 1.759 116.416 114.554 0.172 0.000 2.861 159 T HA 0.627 4.792 4.350 -0.308 0.000 0.287 159 T C -1.020 173.610 174.700 -0.117 0.000 1.003 159 T CA -0.511 61.579 62.100 -0.015 0.000 0.977 159 T CB 1.875 70.721 68.868 -0.037 0.000 0.996 159 T HN 0.110 nan 8.240 nan 0.000 0.448 160 V N 3.311 123.052 119.914 -0.290 0.000 2.483 160 V HA 0.447 4.382 4.120 -0.308 0.000 0.297 160 V C -0.346 175.582 176.094 -0.277 0.000 1.027 160 V CA -0.845 61.247 62.300 -0.345 0.000 0.855 160 V CB 1.879 33.384 31.823 -0.531 0.000 0.995 160 V HN 0.729 nan 8.190 nan 0.000 0.424 161 V N 3.813 123.600 119.914 -0.211 0.000 2.350 161 V HA 0.399 4.333 4.120 -0.308 0.000 0.276 161 V C 0.420 176.308 176.094 -0.343 0.000 1.028 161 V CA -0.147 61.981 62.300 -0.286 0.000 0.860 161 V CB 1.552 33.227 31.823 -0.247 0.000 0.990 161 V HN 0.929 nan 8.190 nan 0.000 0.453 162 T N 5.530 119.854 114.554 -0.384 0.000 2.749 162 T HA 0.542 4.707 4.350 -0.308 0.000 0.287 162 T C -0.800 173.726 174.700 -0.290 0.000 0.970 162 T CA -0.072 61.900 62.100 -0.213 0.000 0.980 162 T CB 0.329 69.151 68.868 -0.076 0.000 0.924 162 T HN 0.441 nan 8.240 nan 0.000 0.456 163 Y N 1.941 122.259 120.300 0.031 0.000 2.342 163 Y HA 0.462 4.835 4.550 -0.295 0.000 0.338 163 Y C 0.119 175.976 175.900 -0.071 0.000 0.965 163 Y CA -1.056 57.017 58.100 -0.045 0.000 1.159 163 Y CB 0.915 39.372 38.460 -0.006 0.000 1.157 163 Y HN 0.302 nan 8.280 nan 0.000 0.486 164 V N 4.947 124.801 119.914 -0.100 0.000 2.383 164 V HA 0.199 4.134 4.120 -0.308 0.000 0.275 164 V C -0.711 175.120 176.094 -0.438 0.000 1.036 164 V CA -0.976 61.160 62.300 -0.274 0.000 0.889 164 V CB -0.092 31.431 31.823 -0.500 0.000 0.985 164 V HN 0.511 nan 8.190 nan 0.000 0.459 165 Y N 3.618 123.527 120.300 -0.651 0.000 2.330 165 Y HA 0.616 4.977 4.550 -0.316 0.000 0.336 165 Y C 0.412 176.041 175.900 -0.452 0.000 1.036 165 Y CA -0.581 57.122 58.100 -0.661 0.000 1.125 165 Y CB 1.458 39.138 38.460 -1.301 0.000 1.194 165 Y HN 0.588 nan 8.280 nan 0.000 0.469 166 Q N 2.805 122.597 119.800 -0.014 0.000 2.347 166 Q HA 0.452 4.607 4.340 -0.308 0.000 0.271 166 Q C -1.326 174.828 176.000 0.257 0.000 1.064 166 Q CA -0.929 54.963 55.803 0.149 0.000 0.800 166 Q CB 3.050 31.785 28.738 -0.005 0.000 1.304 166 Q HN 0.667 nan 8.270 nan 0.000 0.438 167 L N 4.246 125.628 121.223 0.265 0.000 2.302 167 L HA 0.424 4.579 4.340 -0.308 0.000 0.285 167 L C -1.191 175.692 176.870 0.023 0.000 1.090 167 L CA -0.202 54.657 54.840 0.032 0.000 0.866 167 L CB 0.149 42.036 42.059 -0.288 0.000 1.244 167 L HN 0.638 nan 8.230 nan 0.000 0.435 168 I N 6.332 126.920 120.570 0.031 0.000 2.313 168 I HA 0.343 4.328 4.170 -0.308 0.000 0.286 168 I C 1.208 177.331 176.117 0.010 0.000 1.091 168 I CA 0.145 61.459 61.300 0.023 0.000 1.216 168 I CB 0.413 38.428 38.000 0.025 0.000 1.434 168 I HN 0.881 nan 8.210 nan 0.000 0.487 169 G N 5.090 113.891 108.800 0.002 0.000 2.595 169 G HA2 -0.362 3.413 3.960 -0.308 0.000 0.297 169 G HA3 -0.362 3.413 3.960 -0.308 0.000 0.297 169 G C 0.635 175.528 174.900 -0.011 0.000 1.181 169 G CA 0.607 45.706 45.100 -0.003 0.000 0.963 169 G HN 0.476 nan 8.290 nan 0.000 0.541 170 D N 1.597 121.995 120.400 -0.004 0.000 2.123 170 D HA 0.185 4.640 4.640 -0.308 0.000 0.200 170 D C 0.882 177.183 176.300 0.000 0.000 0.976 170 D CA 1.370 55.367 54.000 -0.004 0.000 0.831 170 D CB -0.114 40.687 40.800 0.002 0.000 0.974 170 D HN 0.414 nan 8.370 nan 0.000 0.469 171 D N -0.570 119.836 120.400 0.010 0.000 2.326 171 D HA 0.283 4.738 4.640 -0.308 0.000 0.251 171 D C -0.447 175.882 176.300 0.047 0.000 1.023 171 D CA -0.610 53.406 54.000 0.026 0.000 0.966 171 D CB 2.199 43.013 40.800 0.023 0.000 1.156 171 D HN -0.288 nan 8.370 nan 0.000 0.494 172 V N 2.328 122.290 119.914 0.079 0.000 2.364 172 V HA 0.195 4.130 4.120 -0.308 0.000 0.272 172 V C 0.304 176.435 176.094 0.061 0.000 1.036 172 V CA -0.442 61.940 62.300 0.136 0.000 0.880 172 V CB 0.813 32.774 31.823 0.229 0.000 0.991 172 V HN 0.248 nan 8.190 nan 0.000 0.460 173 K N 4.143 124.559 120.400 0.026 0.000 2.123 173 K HA 0.744 4.879 4.320 -0.308 0.000 0.259 173 K C -1.156 175.348 176.600 -0.161 0.000 0.960 173 K CA -0.687 55.571 56.287 -0.048 0.000 0.872 173 K CB 2.531 35.011 32.500 -0.034 0.000 1.079 173 K HN 0.389 nan 8.250 nan 0.000 0.440 174 V N 1.394 121.181 119.914 -0.212 0.000 2.483 174 V HA 0.265 4.200 4.120 -0.308 0.000 0.297 174 V C -0.320 175.657 176.094 -0.195 0.000 1.027 174 V CA -0.909 61.178 62.300 -0.354 0.000 0.855 174 V CB 1.551 33.106 31.823 -0.447 0.000 0.995 174 V HN 0.787 nan 8.190 nan 0.000 0.424 175 E N 3.949 124.038 120.200 -0.185 0.000 2.191 175 E HA 0.561 4.726 4.350 -0.308 0.000 0.274 175 E C -0.477 176.070 176.600 -0.088 0.000 0.948 175 E CA -0.876 55.470 56.400 -0.090 0.000 0.802 175 E CB 1.637 31.314 29.700 -0.039 0.000 1.137 175 E HN 0.661 nan 8.360 nan 0.000 0.397 176 R N 5.065 125.518 120.500 -0.077 0.000 2.338 176 R HA 0.432 4.587 4.340 -0.308 0.000 0.317 176 R C -1.131 175.089 176.300 -0.134 0.000 0.968 176 R CA -0.463 55.518 56.100 -0.199 0.000 0.849 176 R CB 0.620 30.825 30.300 -0.158 0.000 1.128 176 R HN 0.545 nan 8.270 nan 0.000 0.448 177 I N 3.046 123.522 120.570 -0.157 0.000 2.436 177 I HA 0.277 4.262 4.170 -0.308 0.000 0.289 177 I C -0.360 175.700 176.117 -0.095 0.000 1.010 177 I CA -0.665 60.628 61.300 -0.011 0.000 1.098 177 I CB 2.200 40.315 38.000 0.190 0.000 1.266 177 I HN 0.554 nan 8.210 nan 0.000 0.434 178 E N 4.859 125.036 120.200 -0.039 0.000 2.216 178 E HA 0.339 4.504 4.350 -0.308 0.000 0.279 178 E C -1.747 174.863 176.600 0.017 0.000 0.997 178 E CA -0.648 55.710 56.400 -0.070 0.000 0.817 178 E CB 1.761 31.435 29.700 -0.042 0.000 1.096 178 E HN 0.441 nan 8.360 nan 0.000 0.393 179 Y N 3.545 123.693 120.300 -0.253 0.000 2.346 179 Y HA 0.381 4.767 4.550 -0.274 0.000 0.332 179 Y C -1.478 174.359 175.900 -0.104 0.000 0.985 179 Y CA -1.055 56.922 58.100 -0.205 0.000 1.112 179 Y CB 1.025 39.138 38.460 -0.579 0.000 1.170 179 Y HN 0.345 nan 8.280 nan 0.000 0.447 180 K N 5.855 126.032 120.400 -0.371 0.000 2.270 180 K HA 0.454 4.589 4.320 -0.308 0.000 0.255 180 K C -1.319 175.003 176.600 -0.463 0.000 0.936 180 K CA -0.866 55.179 56.287 -0.404 0.000 0.809 180 K CB 1.312 33.725 32.500 -0.146 0.000 1.131 180 K HN 0.715 nan 8.250 nan 0.000 0.427 181 K N 2.224 122.385 120.400 -0.399 0.000 2.143 181 K HA 0.269 4.404 4.320 -0.308 0.000 0.272 181 K C -0.784 175.756 176.600 -0.100 0.000 1.001 181 K CA -0.485 55.686 56.287 -0.193 0.000 0.915 181 K CB 1.206 33.621 32.500 -0.142 0.000 1.047 181 K HN 0.736 nan 8.250 nan 0.000 0.458 182 S N 0.000 115.679 115.700 -0.034 0.000 2.498 182 S HA 0.000 4.285 4.470 -0.308 0.000 0.327 182 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 182 S CB 0.000 63.202 63.200 0.003 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517