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 2p1z_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKKAELAELV KELAVVHGKX XXXXXKEADY YVDLRRATLH ARASRLIGEL DATA SEQUENCE LRELTADWDY VAVGGLTLGA DPVATSVXHA DGREIHAFVV RKEAKXXGXQ DATA SEQUENCE RRIEGPDVVG KKVLVVEDTT TTGNSPLTAV KALREAGAEV VGVATVVDRA DATA SEQUENCE TGAADVIAAE GLEYRYILGL EDLGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 3 K N 1.886 122.281 120.400 -0.008 0.000 2.031 3 K HA 0.184 4.501 4.320 -0.004 0.000 0.205 3 K C 1.763 178.358 176.600 -0.008 0.000 1.049 3 K CA 1.571 57.853 56.287 -0.007 0.000 0.939 3 K CB -0.061 32.434 32.500 -0.008 0.000 0.717 3 K HN 0.432 nan 8.250 nan 0.000 0.438 4 K N -0.066 120.327 120.400 -0.012 0.000 2.103 4 K HA -0.015 4.303 4.320 -0.004 0.000 0.204 4 K C 2.049 178.643 176.600 -0.009 0.000 1.052 4 K CA 1.169 57.449 56.287 -0.011 0.000 0.945 4 K CB -0.078 32.413 32.500 -0.016 0.000 0.722 4 K HN 0.116 nan 8.250 nan 0.000 0.443 5 A N 1.545 124.359 122.820 -0.009 0.000 1.898 5 A HA -0.200 4.118 4.320 -0.004 0.000 0.216 5 A C 2.138 179.716 177.584 -0.011 0.000 1.181 5 A CA 1.461 53.493 52.037 -0.009 0.000 0.620 5 A CB -0.389 18.606 19.000 -0.008 0.000 0.819 5 A HN 0.333 nan 8.150 nan 0.000 0.442 6 E N -0.674 119.520 120.200 -0.011 0.000 2.110 6 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 6 E C 1.907 178.494 176.600 -0.022 0.000 0.988 6 E CA 1.202 57.594 56.400 -0.014 0.000 0.804 6 E CB -0.130 29.565 29.700 -0.008 0.000 0.745 6 E HN 0.482 nan 8.360 nan 0.000 0.458 7 L N 0.794 122.006 121.223 -0.018 0.000 2.027 7 L HA -0.097 4.241 4.340 -0.004 0.000 0.206 7 L C 2.290 179.142 176.870 -0.030 0.000 1.074 7 L CA 2.096 56.923 54.840 -0.023 0.000 0.745 7 L CB -0.732 41.320 42.059 -0.012 0.000 0.898 7 L HN 0.098 nan 8.230 nan 0.000 0.433 8 A N -0.569 122.239 122.820 -0.020 0.000 1.869 8 A HA -0.337 3.981 4.320 -0.004 0.000 0.218 8 A C 2.233 179.799 177.584 -0.030 0.000 1.203 8 A CA 2.360 54.385 52.037 -0.020 0.000 0.638 8 A CB -0.993 18.001 19.000 -0.010 0.000 0.831 8 A HN 0.618 nan 8.150 nan 0.000 0.450 9 E N -0.661 119.522 120.200 -0.029 0.000 2.085 9 E HA -0.180 4.167 4.350 -0.004 0.000 0.194 9 E C 2.045 178.613 176.600 -0.053 0.000 0.994 9 E CA 1.178 57.558 56.400 -0.033 0.000 0.801 9 E CB -0.274 29.411 29.700 -0.026 0.000 0.743 9 E HN 0.636 nan 8.360 nan 0.000 0.453 10 L N 0.250 121.430 121.223 -0.071 0.000 2.017 10 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 10 L C 2.464 179.260 176.870 -0.124 0.000 1.073 10 L CA 0.844 55.611 54.840 -0.122 0.000 0.745 10 L CB -0.315 41.651 42.059 -0.155 0.000 0.894 10 L HN 0.077 nan 8.230 nan 0.000 0.432 11 V N -0.274 119.585 119.914 -0.091 0.000 2.343 11 V HA -0.295 3.822 4.120 -0.004 0.000 0.247 11 V C 2.476 178.523 176.094 -0.079 0.000 1.051 11 V CA 1.669 63.919 62.300 -0.083 0.000 1.036 11 V CB -0.540 31.249 31.823 -0.058 0.000 0.654 11 V HN 0.416 nan 8.190 nan 0.000 0.451 12 K N 0.542 120.905 120.400 -0.061 0.000 1.978 12 K HA -0.267 4.050 4.320 -0.004 0.000 0.214 12 K C 2.199 178.769 176.600 -0.050 0.000 1.049 12 K CA 2.197 58.455 56.287 -0.049 0.000 0.939 12 K CB -0.378 32.105 32.500 -0.029 0.000 0.721 12 K HN 0.793 nan 8.250 nan 0.000 0.441 13 E N 1.050 121.220 120.200 -0.050 0.000 2.110 13 E HA -0.172 4.175 4.350 -0.004 0.000 0.193 13 E C 2.034 178.598 176.600 -0.060 0.000 0.988 13 E CA 1.066 57.439 56.400 -0.045 0.000 0.804 13 E CB -0.323 29.352 29.700 -0.041 0.000 0.745 13 E HN 0.240 nan 8.360 nan 0.000 0.458 14 L N -0.019 121.148 121.223 -0.092 0.000 2.209 14 L HA 0.148 4.486 4.340 -0.004 0.000 0.207 14 L C 2.374 179.187 176.870 -0.094 0.000 1.094 14 L CA 0.876 55.656 54.840 -0.100 0.000 0.790 14 L CB -0.053 41.909 42.059 -0.162 0.000 0.932 14 L HN 0.282 nan 8.230 nan 0.000 0.447 15 A N -1.038 121.716 122.820 -0.111 0.000 2.259 15 A HA 0.239 4.556 4.320 -0.004 0.000 0.213 15 A C 0.773 178.229 177.584 -0.214 0.000 1.209 15 A CA -0.089 51.861 52.037 -0.144 0.000 0.910 15 A CB 0.290 19.217 19.000 -0.122 0.000 0.946 15 A HN 0.033 nan 8.150 nan 0.000 0.497 16 V N 1.767 121.567 119.914 -0.189 0.000 2.470 16 V HA 0.270 4.388 4.120 -0.004 0.000 0.276 16 V C -0.410 175.503 176.094 -0.301 0.000 1.040 16 V CA 0.006 62.147 62.300 -0.266 0.000 1.008 16 V CB 1.033 32.727 31.823 -0.215 0.000 0.990 16 V HN 0.145 nan 8.190 nan 0.000 0.477 17 V N 5.381 125.039 119.914 -0.426 0.000 2.378 17 V HA 0.367 4.485 4.120 -0.004 0.000 0.288 17 V C -0.376 175.571 176.094 -0.247 0.000 1.016 17 V CA -0.803 61.321 62.300 -0.293 0.000 0.840 17 V CB 1.145 32.745 31.823 -0.372 0.000 0.994 17 V HN 0.910 nan 8.190 nan 0.000 0.431 18 H N 2.481 121.554 119.070 0.004 0.000 2.548 18 H HA 0.757 5.311 4.556 -0.004 0.000 0.331 18 H C 0.653 176.018 175.328 0.063 0.000 1.093 18 H CA 0.888 56.957 56.048 0.036 0.000 1.367 18 H CB 1.533 31.305 29.762 0.016 0.000 1.455 18 H HN 1.095 nan 8.280 nan 0.000 0.519 19 G N 1.876 110.782 108.800 0.175 0.000 2.316 19 G HA2 0.116 4.074 3.960 -0.004 0.000 0.468 19 G HA3 0.116 4.074 3.960 -0.004 0.000 0.468 19 G C -0.844 174.115 174.900 0.097 0.000 1.523 19 G CA -0.861 44.313 45.100 0.123 0.000 0.972 19 G HN 0.713 nan 8.290 nan 0.000 0.667 28 E N -0.056 120.134 120.200 -0.017 0.000 2.383 28 E HA 0.684 5.032 4.350 -0.004 0.000 0.264 28 E C 0.967 177.562 176.600 -0.007 0.000 1.050 28 E CA 0.489 56.880 56.400 -0.015 0.000 0.896 28 E CB 1.265 30.960 29.700 -0.009 0.000 0.982 28 E HN 1.948 nan 8.360 nan 0.000 0.424 29 A N 0.866 123.685 122.820 -0.003 0.000 1.933 29 A HA 0.387 4.705 4.320 -0.004 0.000 0.198 29 A C 1.303 178.907 177.584 0.033 0.000 1.617 29 A CA 1.472 53.517 52.037 0.014 0.000 1.039 29 A CB 0.076 19.086 19.000 0.016 0.000 1.066 29 A HN 1.533 nan 8.150 nan 0.000 0.484 30 D N -3.616 116.806 120.400 0.038 0.000 3.067 30 D HA -0.176 4.461 4.640 -0.004 0.000 0.216 30 D C -0.107 176.243 176.300 0.083 0.000 1.162 30 D CA 2.664 56.700 54.000 0.060 0.000 0.960 30 D CB -2.615 38.217 40.800 0.053 0.000 1.129 30 D HN 1.954 nan 8.370 nan 0.000 0.408 31 Y N -1.614 118.732 120.300 0.076 0.000 2.168 31 Y HA 0.493 5.041 4.550 -0.004 0.000 0.313 31 Y C -1.073 174.869 175.900 0.070 0.000 1.290 31 Y CA -1.296 56.818 58.100 0.023 0.000 1.410 31 Y CB -0.387 38.036 38.460 -0.061 0.000 1.306 31 Y HN 0.756 nan 8.280 nan 0.000 0.384 32 Y N 1.497 121.731 120.300 -0.110 0.000 2.659 32 Y HA 0.864 5.412 4.550 -0.004 0.000 0.333 32 Y C 0.446 176.290 175.900 -0.093 0.000 1.064 32 Y CA -0.847 57.204 58.100 -0.082 0.000 1.141 32 Y CB 1.015 39.444 38.460 -0.051 0.000 1.316 32 Y HN 0.518 nan 8.280 nan 0.000 0.509 33 V N 0.096 119.897 119.914 -0.189 0.000 2.284 33 V HA 0.029 4.147 4.120 -0.004 0.000 0.236 33 V C -0.077 175.771 176.094 -0.410 0.000 1.044 33 V CA 1.525 63.668 62.300 -0.261 0.000 1.019 33 V CB -0.791 30.978 31.823 -0.089 0.000 0.657 33 V HN 0.975 nan 8.190 nan 0.000 0.465 34 D N -0.925 119.360 120.400 -0.192 0.000 3.585 34 D HA -0.149 4.489 4.640 -0.004 0.000 0.251 34 D C 0.012 176.262 176.300 -0.083 0.000 1.065 34 D CA 0.218 54.151 54.000 -0.111 0.000 1.048 34 D CB -1.124 39.506 40.800 -0.283 0.000 0.952 34 D HN 0.193 nan 8.370 nan 0.000 0.421 35 L N 2.208 123.416 121.223 -0.025 0.000 2.395 35 L HA 0.180 4.518 4.340 -0.004 0.000 0.218 35 L C 2.278 179.145 176.870 -0.005 0.000 1.130 35 L CA 1.151 55.978 54.840 -0.021 0.000 0.826 35 L CB -0.124 41.934 42.059 -0.001 0.000 0.941 35 L HN 0.236 nan 8.230 nan 0.000 0.451 36 R N -0.683 119.822 120.500 0.009 0.000 2.200 36 R HA -0.087 4.251 4.340 -0.004 0.000 0.234 36 R C 2.160 178.473 176.300 0.022 0.000 1.127 36 R CA 1.071 57.184 56.100 0.021 0.000 0.989 36 R CB -0.231 30.087 30.300 0.030 0.000 0.869 36 R HN 0.299 nan 8.270 nan 0.000 0.459 37 R N -1.102 119.401 120.500 0.004 0.000 2.189 37 R HA 0.048 4.385 4.340 -0.004 0.000 0.218 37 R C 1.801 178.117 176.300 0.026 0.000 1.074 37 R CA 1.111 57.219 56.100 0.012 0.000 0.991 37 R CB 0.040 30.327 30.300 -0.022 0.000 0.883 37 R HN 0.194 nan 8.270 nan 0.000 0.457 38 A N 0.302 123.122 122.820 -0.000 0.000 1.942 38 A HA -0.051 4.267 4.320 -0.004 0.000 0.209 38 A C 2.114 179.728 177.584 0.051 0.000 1.214 38 A CA 1.076 53.108 52.037 -0.007 0.000 0.686 38 A CB -0.363 18.608 19.000 -0.048 0.000 0.871 38 A HN 0.346 nan 8.150 nan 0.000 0.460 39 T N -1.796 112.781 114.554 0.039 0.000 2.995 39 T HA 0.109 4.456 4.350 -0.004 0.000 0.269 39 T C 1.202 175.934 174.700 0.052 0.000 1.091 39 T CA 1.103 63.229 62.100 0.042 0.000 1.128 39 T CB -0.289 68.597 68.868 0.030 0.000 0.891 39 T HN 0.208 nan 8.240 nan 0.000 0.492 40 L N 0.340 121.599 121.223 0.059 0.000 2.818 40 L HA 0.396 4.734 4.340 -0.004 0.000 0.243 40 L C 0.448 177.357 176.870 0.064 0.000 1.185 40 L CA -0.524 54.345 54.840 0.047 0.000 0.988 40 L CB -0.238 41.840 42.059 0.031 0.000 1.292 40 L HN 0.339 nan 8.230 nan 0.000 0.519 41 H N -0.509 118.557 119.070 -0.008 0.000 2.489 41 H HA 0.363 4.917 4.556 -0.004 0.000 0.322 41 H C 1.147 176.469 175.328 -0.011 0.000 1.091 41 H CA 0.146 56.188 56.048 -0.010 0.000 1.291 41 H CB 1.733 31.489 29.762 -0.010 0.000 1.436 41 H HN 0.133 nan 8.280 nan 0.000 0.480 42 A N 4.802 127.443 122.820 -0.298 0.000 1.948 42 A HA -0.223 4.095 4.320 -0.004 0.000 0.220 42 A C 2.271 179.858 177.584 0.006 0.000 1.177 42 A CA 1.912 53.860 52.037 -0.148 0.000 0.636 42 A CB -0.344 18.534 19.000 -0.202 0.000 0.815 42 A HN 0.849 nan 8.150 nan 0.000 0.449 43 R N -1.146 119.459 120.500 0.175 0.000 2.066 43 R HA 0.138 4.475 4.340 -0.004 0.000 0.224 43 R C 2.406 178.825 176.300 0.198 0.000 1.122 43 R CA 1.129 57.366 56.100 0.227 0.000 0.974 43 R CB -0.338 30.143 30.300 0.301 0.000 0.871 43 R HN 0.435 nan 8.270 nan 0.000 0.435 44 A N 0.188 123.178 122.820 0.283 0.000 1.969 44 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 44 A C 2.042 179.672 177.584 0.076 0.000 1.169 44 A CA 1.719 53.808 52.037 0.086 0.000 0.635 44 A CB -0.524 18.464 19.000 -0.020 0.000 0.810 44 A HN 0.515 nan 8.150 nan 0.000 0.445 45 S N -0.052 115.707 115.700 0.099 0.000 2.368 45 S HA -0.158 4.309 4.470 -0.004 0.000 0.224 45 S C 1.985 176.615 174.600 0.051 0.000 1.029 45 S CA 1.141 59.379 58.200 0.062 0.000 0.988 45 S CB -0.438 62.792 63.200 0.050 0.000 0.838 45 S HN 0.592 nan 8.310 nan 0.000 0.462 46 R N 0.046 120.576 120.500 0.050 0.000 2.115 46 R HA 0.132 4.469 4.340 -0.004 0.000 0.230 46 R C 1.867 178.189 176.300 0.036 0.000 1.111 46 R CA 0.880 57.004 56.100 0.041 0.000 0.976 46 R CB -0.407 29.913 30.300 0.033 0.000 0.870 46 R HN 0.304 nan 8.270 nan 0.000 0.445 47 L N 0.308 121.552 121.223 0.035 0.000 2.072 47 L HA -0.072 4.265 4.340 -0.004 0.000 0.205 47 L C 2.015 178.897 176.870 0.020 0.000 1.079 47 L CA 1.473 56.326 54.840 0.023 0.000 0.752 47 L CB -0.434 41.634 42.059 0.016 0.000 0.906 47 L HN 0.132 nan 8.230 nan 0.000 0.436 48 I N -0.945 119.640 120.570 0.026 0.000 2.179 48 I HA -0.224 3.943 4.170 -0.004 0.000 0.242 48 I C 2.468 178.602 176.117 0.028 0.000 1.088 48 I CA 1.396 62.711 61.300 0.024 0.000 1.357 48 I CB -0.812 37.204 38.000 0.027 0.000 1.051 48 I HN 0.320 nan 8.210 nan 0.000 0.409 49 G N 0.506 109.328 108.800 0.038 0.000 2.433 49 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.216 49 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.216 49 G C 1.470 176.394 174.900 0.040 0.000 1.186 49 G CA 0.787 45.915 45.100 0.047 0.000 0.779 49 G HN 0.426 nan 8.290 nan 0.000 0.543 50 E N 0.365 120.583 120.200 0.030 0.000 2.038 50 E HA -0.093 4.255 4.350 -0.004 0.000 0.195 50 E C 2.577 179.183 176.600 0.009 0.000 1.000 50 E CA 0.917 57.328 56.400 0.019 0.000 0.803 50 E CB -0.333 29.375 29.700 0.013 0.000 0.750 50 E HN 0.386 nan 8.360 nan 0.000 0.448 51 L N 0.807 122.032 121.223 0.004 0.000 2.042 51 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 51 L C 2.558 179.419 176.870 -0.015 0.000 1.076 51 L CA 0.959 55.793 54.840 -0.011 0.000 0.749 51 L CB -0.464 41.588 42.059 -0.011 0.000 0.893 51 L HN 0.181 nan 8.230 nan 0.000 0.432 52 L N -0.668 120.557 121.223 0.004 0.000 2.046 52 L HA -0.195 4.142 4.340 -0.004 0.000 0.208 52 L C 2.887 179.777 176.870 0.034 0.000 1.077 52 L CA 1.268 56.114 54.840 0.010 0.000 0.747 52 L CB -0.488 41.589 42.059 0.029 0.000 0.896 52 L HN 0.251 nan 8.230 nan 0.000 0.432 53 R N 0.047 120.583 120.500 0.058 0.000 2.105 53 R HA -0.203 4.135 4.340 -0.004 0.000 0.239 53 R C 2.121 178.435 176.300 0.023 0.000 1.135 53 R CA 1.601 57.750 56.100 0.081 0.000 0.967 53 R CB -0.200 30.134 30.300 0.057 0.000 0.861 53 R HN 0.490 nan 8.270 nan 0.000 0.442 54 E N 0.399 120.590 120.200 -0.016 0.000 2.072 54 E HA -0.156 4.192 4.350 -0.004 0.000 0.190 54 E C 1.882 178.422 176.600 -0.100 0.000 0.982 54 E CA 0.596 56.965 56.400 -0.052 0.000 0.803 54 E CB -0.088 29.582 29.700 -0.050 0.000 0.755 54 E HN 0.079 nan 8.360 nan 0.000 0.453 55 L N 1.060 122.215 121.223 -0.113 0.000 2.129 55 L HA -0.145 4.193 4.340 -0.004 0.000 0.212 55 L C 2.047 178.732 176.870 -0.308 0.000 1.087 55 L CA 2.046 56.772 54.840 -0.191 0.000 0.757 55 L CB -0.302 41.660 42.059 -0.163 0.000 0.896 55 L HN 0.207 nan 8.230 nan 0.000 0.434 56 T N -5.009 109.416 114.554 -0.214 0.000 3.182 56 T HA 0.388 4.736 4.350 -0.004 0.000 0.277 56 T C 1.530 176.179 174.700 -0.084 0.000 1.013 56 T CA 0.163 62.096 62.100 -0.278 0.000 0.900 56 T CB 0.034 68.951 68.868 0.082 0.000 1.098 56 T HN 0.210 nan 8.240 nan 0.000 0.543 57 A N 3.002 125.754 122.820 -0.114 0.000 1.978 57 A HA -0.122 4.195 4.320 -0.004 0.000 0.220 57 A C 2.101 179.657 177.584 -0.047 0.000 1.170 57 A CA 1.686 53.691 52.037 -0.053 0.000 0.636 57 A CB -0.589 18.368 19.000 -0.072 0.000 0.810 57 A HN 0.746 nan 8.150 nan 0.000 0.448 58 D N -2.141 118.176 120.400 -0.138 0.000 2.363 58 D HA -0.066 4.572 4.640 -0.004 0.000 0.220 58 D C -0.034 176.342 176.300 0.127 0.000 0.994 58 D CA 0.011 53.970 54.000 -0.069 0.000 0.890 58 D CB -0.247 40.462 40.800 -0.151 0.000 0.906 58 D HN 0.476 nan 8.370 nan 0.000 0.530 59 W N 1.197 122.565 121.300 0.113 0.000 2.469 59 W HA 0.333 4.992 4.660 -0.002 0.000 0.320 59 W C 0.094 176.706 176.519 0.156 0.000 1.086 59 W CA -1.129 56.322 57.345 0.175 0.000 1.211 59 W CB 1.005 30.626 29.460 0.269 0.000 1.298 59 W HN -0.188 nan 8.180 nan 0.000 0.525 60 D N 2.351 122.948 120.400 0.328 0.000 2.889 60 D HA 0.039 4.677 4.640 -0.004 0.000 0.243 60 D C -0.027 176.329 176.300 0.094 0.000 1.270 60 D CA -0.090 53.981 54.000 0.119 0.000 0.838 60 D CB -0.676 40.176 40.800 0.087 0.000 1.040 60 D HN 0.212 nan 8.370 nan 0.000 0.480 61 Y N -2.456 117.913 120.300 0.116 0.000 2.336 61 Y HA 0.304 4.851 4.550 -0.004 0.000 0.331 61 Y C 1.132 177.077 175.900 0.075 0.000 1.211 61 Y CA -0.901 57.253 58.100 0.091 0.000 1.346 61 Y CB 0.885 39.416 38.460 0.118 0.000 1.271 61 Y HN -0.200 nan 8.280 nan 0.000 0.538 62 V N 1.789 121.798 119.914 0.158 0.000 3.643 62 V HA 0.528 4.646 4.120 -0.004 0.000 0.280 62 V C 0.397 176.596 176.094 0.175 0.000 1.351 62 V CA 0.574 62.917 62.300 0.071 0.000 1.073 62 V CB -0.448 31.411 31.823 0.060 0.000 0.863 62 V HN 1.065 nan 8.190 nan 0.000 0.436 63 A N -0.341 122.689 122.820 0.351 0.000 2.556 63 A HA 0.788 5.105 4.320 -0.004 0.000 0.294 63 A C -1.169 176.713 177.584 0.496 0.000 1.091 63 A CA -0.183 52.111 52.037 0.428 0.000 0.704 63 A CB 2.153 21.456 19.000 0.504 0.000 1.300 63 A HN 0.638 nan 8.150 nan 0.000 0.406 64 V N -1.123 118.933 119.914 0.237 0.000 2.823 64 V HA 1.043 5.160 4.120 -0.004 0.000 0.312 64 V C 0.270 175.858 176.094 -0.843 0.000 1.072 64 V CA 0.051 62.290 62.300 -0.102 0.000 0.937 64 V CB 0.994 32.791 31.823 -0.043 0.000 1.013 64 V HN 2.274 nan 8.190 nan 0.000 0.430 65 G N 0.415 108.555 108.800 -1.100 0.000 2.320 65 G HA2 0.814 4.772 3.960 -0.004 0.000 0.296 65 G HA3 0.814 4.772 3.960 -0.004 0.000 0.296 65 G C -0.521 174.055 174.900 -0.539 0.000 1.306 65 G CA 0.477 44.831 45.100 -1.244 0.000 0.836 65 G HN 1.703 nan 8.290 nan 0.000 0.517 66 G N -1.705 106.957 108.800 -0.230 0.000 2.450 66 G HA2 0.585 4.543 3.960 -0.004 0.000 0.273 66 G HA3 0.585 4.543 3.960 -0.004 0.000 0.273 66 G C -1.662 173.269 174.900 0.052 0.000 1.221 66 G CA -0.403 44.714 45.100 0.027 0.000 0.900 66 G HN 1.274 nan 8.290 nan 0.000 0.483 67 L N 1.966 123.219 121.223 0.051 0.000 2.418 67 L HA 0.491 4.829 4.340 -0.004 0.000 0.274 67 L C 1.412 178.301 176.870 0.032 0.000 1.135 67 L CA 0.231 55.099 54.840 0.047 0.000 0.870 67 L CB 0.724 42.806 42.059 0.038 0.000 1.154 67 L HN 0.656 nan 8.230 nan 0.000 0.462 68 T N 4.540 119.115 114.554 0.036 0.000 2.923 68 T HA 0.135 4.483 4.350 -0.004 0.000 0.309 68 T C 1.225 175.939 174.700 0.023 0.000 1.059 68 T CA 1.240 63.357 62.100 0.028 0.000 1.133 68 T CB -0.058 68.829 68.868 0.031 0.000 1.053 68 T HN 0.669 nan 8.240 nan 0.000 0.530 69 L N 2.557 123.791 121.223 0.020 0.000 4.463 69 L HA -0.266 4.072 4.340 -0.004 0.000 0.053 69 L C 2.244 179.126 176.870 0.019 0.000 3.945 69 L CA 1.673 56.525 54.840 0.020 0.000 0.942 69 L CB -1.710 40.363 42.059 0.022 0.000 3.357 69 L HN 0.783 nan 8.230 nan 0.000 1.014 70 G N -0.992 107.821 108.800 0.022 0.000 2.529 70 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.219 70 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.219 70 G C 1.345 176.255 174.900 0.017 0.000 1.177 70 G CA 2.092 47.207 45.100 0.024 0.000 0.773 70 G HN 0.893 nan 8.290 nan 0.000 0.573 71 A N 0.776 123.602 122.820 0.009 0.000 1.969 71 A HA 0.018 4.335 4.320 -0.004 0.000 0.218 71 A C 2.065 179.631 177.584 -0.030 0.000 1.169 71 A CA 2.005 54.036 52.037 -0.010 0.000 0.635 71 A CB -0.335 18.653 19.000 -0.019 0.000 0.810 71 A HN 0.316 nan 8.150 nan 0.000 0.445 72 D N 0.434 120.822 120.400 -0.021 0.000 2.103 72 D HA -0.147 4.491 4.640 -0.004 0.000 0.190 72 D C -0.443 175.852 176.300 -0.007 0.000 0.997 72 D CA 1.943 55.929 54.000 -0.022 0.000 0.833 72 D CB -1.840 38.959 40.800 -0.002 0.000 0.961 72 D HN 0.342 nan 8.370 nan 0.000 0.447 73 P HA -0.061 nan 4.420 nan 0.000 0.218 73 P C 1.847 179.161 177.300 0.023 0.000 1.149 73 P CA 0.662 63.775 63.100 0.022 0.000 0.817 73 P CB 0.013 31.728 31.700 0.025 0.000 0.785 74 V N 0.885 120.806 119.914 0.011 0.000 2.295 74 V HA -0.258 3.859 4.120 -0.004 0.000 0.246 74 V C 2.725 178.820 176.094 0.000 0.000 1.049 74 V CA 2.336 64.642 62.300 0.011 0.000 1.024 74 V CB -1.799 30.028 31.823 0.008 0.000 0.648 74 V HN 0.113 nan 8.190 nan 0.000 0.447 75 A N 0.870 123.668 122.820 -0.036 0.000 1.908 75 A HA -0.248 4.070 4.320 -0.004 0.000 0.218 75 A C 2.439 180.009 177.584 -0.022 0.000 1.181 75 A CA 2.705 54.697 52.037 -0.074 0.000 0.627 75 A CB -1.035 17.857 19.000 -0.179 0.000 0.818 75 A HN 0.651 nan 8.150 nan 0.000 0.445 76 T N -3.591 110.975 114.554 0.019 0.000 3.055 76 T HA 0.020 4.368 4.350 -0.004 0.000 0.265 76 T C 1.892 176.688 174.700 0.159 0.000 1.111 76 T CA 1.294 63.447 62.100 0.089 0.000 1.118 76 T CB -0.182 68.779 68.868 0.154 0.000 0.909 76 T HN 0.225 nan 8.240 nan 0.000 0.501 77 S N 0.754 116.517 115.700 0.105 0.000 2.368 77 S HA 0.067 4.535 4.470 -0.004 0.000 0.225 77 S C 1.221 175.877 174.600 0.093 0.000 1.030 77 S CA 0.281 58.543 58.200 0.103 0.000 0.999 77 S CB -0.395 62.844 63.200 0.064 0.000 0.844 77 S HN 0.426 nan 8.310 nan 0.000 0.459 81 A N 1.541 124.422 122.820 0.102 0.000 2.386 81 A HA 0.247 4.565 4.320 -0.004 0.000 0.248 81 A C 0.120 177.724 177.584 0.034 0.000 1.082 81 A CA -0.076 51.998 52.037 0.063 0.000 0.789 81 A CB 0.339 19.369 19.000 0.051 0.000 1.025 81 A HN 0.088 nan 8.150 nan 0.000 0.490 82 D N 0.029 120.444 120.400 0.026 0.000 2.400 82 D HA 0.467 5.104 4.640 -0.004 0.000 0.238 82 D C 0.889 177.186 176.300 -0.005 0.000 1.157 82 D CA 1.998 56.004 54.000 0.010 0.000 0.889 82 D CB 0.865 41.670 40.800 0.009 0.000 1.199 82 D HN 1.135 nan 8.370 nan 0.000 0.436 83 G N 0.418 109.208 108.800 -0.017 0.000 2.306 83 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.262 83 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.262 83 G C -0.760 174.111 174.900 -0.048 0.000 1.263 83 G CA -0.444 44.638 45.100 -0.031 0.000 1.088 83 G HN 0.725 nan 8.290 nan 0.000 0.489 84 R N 0.563 121.022 120.500 -0.067 0.000 2.640 84 R HA 0.370 4.708 4.340 -0.004 0.000 0.270 84 R C 0.261 176.492 176.300 -0.115 0.000 1.024 84 R CA 0.436 56.482 56.100 -0.090 0.000 1.085 84 R CB 0.632 30.866 30.300 -0.110 0.000 0.963 84 R HN 0.686 nan 8.270 nan 0.000 0.426 85 E N 2.904 123.026 120.200 -0.129 0.000 2.415 85 E HA 0.047 4.395 4.350 -0.004 0.000 0.260 85 E C -0.786 175.658 176.600 -0.260 0.000 1.016 85 E CA 0.057 56.343 56.400 -0.191 0.000 0.924 85 E CB 0.431 30.012 29.700 -0.198 0.000 0.961 85 E HN 0.478 nan 8.360 nan 0.000 0.459 86 I N 4.412 124.827 120.570 -0.259 0.000 2.534 86 I HA 0.241 4.409 4.170 -0.004 0.000 0.288 86 I C -0.399 175.606 176.117 -0.186 0.000 1.077 86 I CA -0.742 60.440 61.300 -0.197 0.000 1.051 86 I CB 1.708 39.678 38.000 -0.050 0.000 1.234 86 I HN 0.636 nan 8.210 nan 0.000 0.425 87 H N 3.185 122.288 119.070 0.054 0.000 2.500 87 H HA 0.793 5.347 4.556 -0.003 0.000 0.351 87 H C -0.058 175.318 175.328 0.081 0.000 1.281 87 H CA -0.641 55.436 56.048 0.049 0.000 1.368 87 H CB 1.310 31.113 29.762 0.068 0.000 1.616 87 H HN 0.678 nan 8.280 nan 0.000 0.591 88 A N 0.710 123.653 122.820 0.205 0.000 2.384 88 A HA 0.652 4.969 4.320 -0.004 0.000 0.312 88 A C -1.246 176.425 177.584 0.145 0.000 1.113 88 A CA -0.612 51.460 52.037 0.058 0.000 0.779 88 A CB 0.649 19.635 19.000 -0.024 0.000 1.307 88 A HN 0.601 nan 8.150 nan 0.000 0.436 89 F N -1.096 118.892 119.950 0.062 0.000 2.691 89 F HA 0.874 5.399 4.527 -0.004 0.000 0.334 89 F C -0.917 174.904 175.800 0.036 0.000 1.107 89 F CA -1.442 56.583 58.000 0.042 0.000 0.991 89 F CB 1.307 40.329 39.000 0.037 0.000 1.400 89 F HN 0.316 nan 8.300 nan 0.000 0.503 90 V N 1.786 121.860 119.914 0.267 0.000 2.569 90 V HA 0.429 4.547 4.120 -0.004 0.000 0.301 90 V C -0.848 175.380 176.094 0.223 0.000 1.044 90 V CA -0.869 61.523 62.300 0.153 0.000 0.874 90 V CB 1.606 33.474 31.823 0.075 0.000 1.002 90 V HN 0.757 nan 8.190 nan 0.000 0.424 91 V N 5.298 125.341 119.914 0.215 0.000 2.432 91 V HA 0.403 4.521 4.120 -0.004 0.000 0.271 91 V C 0.664 176.810 176.094 0.087 0.000 1.046 91 V CA -0.589 61.803 62.300 0.154 0.000 0.945 91 V CB 0.714 32.629 31.823 0.154 0.000 0.992 91 V HN 0.769 nan 8.190 nan 0.000 0.471 92 R N 3.174 123.713 120.500 0.065 0.000 2.539 92 R HA 0.250 4.588 4.340 -0.004 0.000 0.275 92 R C 0.418 176.739 176.300 0.034 0.000 1.077 92 R CA -0.540 55.586 56.100 0.044 0.000 1.097 92 R CB 0.879 31.200 30.300 0.035 0.000 1.018 92 R HN 0.561 nan 8.270 nan 0.000 0.483 93 K N 3.031 123.447 120.400 0.027 0.000 3.256 93 K HA -0.084 4.233 4.320 -0.004 0.000 0.285 93 K C -0.555 176.054 176.600 0.015 0.000 1.086 93 K CA 0.497 56.796 56.287 0.020 0.000 1.125 93 K CB -0.184 32.326 32.500 0.016 0.000 1.292 93 K HN 0.514 nan 8.250 nan 0.000 0.312 94 E N -1.909 118.300 120.200 0.016 0.000 2.694 94 E HA -0.214 4.133 4.350 -0.004 0.000 0.272 94 E C -0.479 176.126 176.600 0.010 0.000 1.040 94 E CA 0.881 57.288 56.400 0.011 0.000 0.809 94 E CB -1.795 27.909 29.700 0.007 0.000 1.389 94 E HN 0.586 nan 8.360 nan 0.000 0.413 95 A N 0.157 122.985 122.820 0.013 0.000 2.425 95 A HA 0.521 4.839 4.320 -0.004 0.000 0.249 95 A C 0.517 178.106 177.584 0.009 0.000 1.084 95 A CA 0.278 52.321 52.037 0.011 0.000 0.781 95 A CB 0.565 19.573 19.000 0.014 0.000 1.019 95 A HN 0.082 nan 8.150 nan 0.000 0.490 102 R N -0.050 120.457 120.500 0.012 0.000 6.476 102 R HA 0.043 4.381 4.340 -0.004 0.000 0.240 102 R C -0.481 175.829 176.300 0.017 0.000 0.896 102 R CA -0.264 55.843 56.100 0.012 0.000 1.556 102 R CB 0.114 30.423 30.300 0.015 0.000 1.228 102 R HN 0.456 nan 8.270 nan 0.000 0.798 103 R N 1.520 122.028 120.500 0.013 0.000 2.127 103 R HA 0.194 4.532 4.340 -0.004 0.000 0.217 103 R C 0.272 176.591 176.300 0.032 0.000 1.074 103 R CA 1.159 57.270 56.100 0.019 0.000 0.991 103 R CB 0.197 30.503 30.300 0.009 0.000 0.895 103 R HN 0.413 nan 8.270 nan 0.000 0.450 104 I N 1.556 122.141 120.570 0.024 0.000 2.354 104 I HA 0.177 4.344 4.170 -0.004 0.000 0.286 104 I C -0.544 175.609 176.117 0.060 0.000 1.007 104 I CA -0.436 60.891 61.300 0.045 0.000 1.167 104 I CB 1.813 39.795 38.000 -0.030 0.000 1.320 104 I HN -0.131 nan 8.210 nan 0.000 0.458 105 E N 4.164 124.428 120.200 0.107 0.000 2.204 105 E HA 0.816 5.164 4.350 -0.004 0.000 0.276 105 E C 0.108 176.781 176.600 0.121 0.000 0.974 105 E CA 0.022 56.474 56.400 0.088 0.000 0.815 105 E CB 1.418 31.161 29.700 0.073 0.000 1.119 105 E HN 0.783 nan 8.360 nan 0.000 0.393 106 G N 3.017 111.865 108.800 0.080 0.000 2.525 106 G HA2 -0.115 3.843 3.960 -0.004 0.000 0.685 106 G HA3 -0.115 3.843 3.960 -0.004 0.000 0.685 106 G C -2.441 172.488 174.900 0.049 0.000 1.290 106 G CA -0.877 44.270 45.100 0.079 0.000 0.915 106 G HN 0.582 nan 8.290 nan 0.000 0.548 107 P HA 0.234 nan 4.420 nan 0.000 0.264 107 P C 0.011 177.313 177.300 0.004 0.000 1.179 107 P CA 0.087 63.164 63.100 -0.037 0.000 0.763 107 P CB 0.330 31.934 31.700 -0.160 0.000 0.806 108 D N 1.099 121.488 120.400 -0.018 0.000 2.658 108 D HA -0.075 4.563 4.640 -0.004 0.000 0.230 108 D C 1.078 177.364 176.300 -0.022 0.000 1.118 108 D CA 0.455 54.443 54.000 -0.021 0.000 0.848 108 D CB 0.559 41.347 40.800 -0.019 0.000 1.160 108 D HN 0.125 nan 8.370 nan 0.000 0.497 109 V N 2.095 121.967 119.914 -0.071 0.000 3.621 109 V HA 0.170 4.287 4.120 -0.004 0.000 0.263 109 V C 1.089 177.127 176.094 -0.093 0.000 1.272 109 V CA -0.345 61.884 62.300 -0.118 0.000 1.080 109 V CB 0.077 31.713 31.823 -0.312 0.000 0.816 109 V HN 0.338 nan 8.190 nan 0.000 0.451 110 V N 3.694 123.566 119.914 -0.071 0.000 2.583 110 V HA 0.385 4.503 4.120 -0.004 0.000 0.302 110 V C 1.594 177.666 176.094 -0.037 0.000 1.033 110 V CA 1.769 64.036 62.300 -0.055 0.000 1.194 110 V CB -0.150 31.649 31.823 -0.041 0.000 0.879 110 V HN 1.475 nan 8.190 nan 0.000 0.482 111 G N 4.473 113.251 108.800 -0.037 0.000 2.160 111 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.251 111 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.251 111 G C 0.115 175.006 174.900 -0.015 0.000 1.008 111 G CA 0.683 45.769 45.100 -0.024 0.000 0.724 111 G HN 0.769 nan 8.290 nan 0.000 0.514 112 K N -0.231 120.157 120.400 -0.019 0.000 2.208 112 K HA 0.498 4.815 4.320 -0.004 0.000 0.247 112 K C 0.215 176.820 176.600 0.008 0.000 0.953 112 K CA -0.901 55.388 56.287 0.004 0.000 0.837 112 K CB 1.578 34.090 32.500 0.018 0.000 1.131 112 K HN 0.100 nan 8.250 nan 0.000 0.431 113 K N 1.313 121.736 120.400 0.039 0.000 2.298 113 K HA 0.318 4.636 4.320 -0.004 0.000 0.280 113 K C -0.760 175.919 176.600 0.131 0.000 1.032 113 K CA -0.359 55.965 56.287 0.062 0.000 0.958 113 K CB 1.179 33.724 32.500 0.075 0.000 0.978 113 K HN 0.149 nan 8.250 nan 0.000 0.472 114 V N 3.945 123.929 119.914 0.116 0.000 2.841 114 V HA 0.333 4.450 4.120 -0.004 0.000 0.310 114 V C -1.375 174.786 176.094 0.111 0.000 1.090 114 V CA -1.042 61.364 62.300 0.177 0.000 0.930 114 V CB 2.153 34.003 31.823 0.044 0.000 1.014 114 V HN 0.557 nan 8.190 nan 0.000 0.425 115 L N 5.476 126.747 121.223 0.079 0.000 2.317 115 L HA 0.732 5.070 4.340 -0.004 0.000 0.281 115 L C -0.657 176.203 176.870 -0.016 0.000 1.024 115 L CA 0.016 54.735 54.840 -0.201 0.000 0.810 115 L CB 1.889 43.431 42.059 -0.863 0.000 1.240 115 L HN 0.419 nan 8.230 nan 0.000 0.427 116 V N 5.980 125.884 119.914 -0.017 0.000 2.383 116 V HA 0.440 4.558 4.120 -0.004 0.000 0.275 116 V C 0.017 176.119 176.094 0.013 0.000 1.036 116 V CA -0.374 61.952 62.300 0.043 0.000 0.889 116 V CB 1.313 33.175 31.823 0.065 0.000 0.985 116 V HN 0.676 nan 8.190 nan 0.000 0.459 117 V N 2.464 122.367 119.914 -0.018 0.000 2.732 117 V HA 0.955 5.072 4.120 -0.004 0.000 0.310 117 V C -0.562 175.548 176.094 0.025 0.000 1.053 117 V CA -0.651 61.649 62.300 0.001 0.000 0.957 117 V CB 1.958 33.758 31.823 -0.037 0.000 1.018 117 V HN 0.808 nan 8.190 nan 0.000 0.452 118 E N 0.992 121.226 120.200 0.056 0.000 2.408 118 E HA 0.386 4.734 4.350 -0.004 0.000 0.275 118 E C -0.165 176.469 176.600 0.057 0.000 0.935 118 E CA -0.076 56.359 56.400 0.059 0.000 0.775 118 E CB 2.227 31.980 29.700 0.088 0.000 1.277 118 E HN 0.878 nan 8.360 nan 0.000 0.455 119 D N 0.760 121.188 120.400 0.046 0.000 2.154 119 D HA 0.019 4.656 4.640 -0.004 0.000 0.211 119 D C -0.119 176.211 176.300 0.049 0.000 0.977 119 D CA 0.802 54.827 54.000 0.042 0.000 0.869 119 D CB -0.337 40.482 40.800 0.032 0.000 1.022 119 D HN 0.289 nan 8.370 nan 0.000 0.461 120 T N -0.103 114.480 114.554 0.049 0.000 2.824 120 T HA 0.539 4.886 4.350 -0.004 0.000 0.282 120 T C -0.839 173.894 174.700 0.055 0.000 0.993 120 T CA -0.584 61.545 62.100 0.048 0.000 0.967 120 T CB 1.909 70.800 68.868 0.039 0.000 0.960 120 T HN -0.030 nan 8.240 nan 0.000 0.441 121 T N 2.280 116.876 114.554 0.070 0.000 2.791 121 T HA 0.448 4.796 4.350 -0.004 0.000 0.288 121 T C 1.239 175.950 174.700 0.017 0.000 0.999 121 T CA -0.583 61.554 62.100 0.061 0.000 0.952 121 T CB 1.421 70.376 68.868 0.144 0.000 0.938 121 T HN 0.804 nan 8.240 nan 0.000 0.444 122 T N -0.099 114.449 114.554 -0.010 0.000 3.480 122 T HA 0.006 4.354 4.350 -0.004 0.000 0.229 122 T C 2.148 176.818 174.700 -0.049 0.000 0.944 122 T CA 1.012 63.098 62.100 -0.024 0.000 1.388 122 T CB -0.671 68.189 68.868 -0.014 0.000 1.180 122 T HN 0.478 nan 8.240 nan 0.000 0.414 123 T N -0.319 114.207 114.554 -0.047 0.000 2.985 123 T HA 0.277 4.625 4.350 -0.004 0.000 0.266 123 T C 1.832 176.479 174.700 -0.089 0.000 1.076 123 T CA 1.927 63.992 62.100 -0.057 0.000 1.135 123 T CB -1.250 67.594 68.868 -0.040 0.000 0.890 123 T HN 1.384 nan 8.240 nan 0.000 0.480 124 G N 0.919 109.662 108.800 -0.095 0.000 2.184 124 G HA2 -0.332 3.625 3.960 -0.004 0.000 0.264 124 G HA3 -0.332 3.625 3.960 -0.004 0.000 0.264 124 G C 0.897 175.751 174.900 -0.077 0.000 0.975 124 G CA 0.788 45.812 45.100 -0.128 0.000 0.642 124 G HN 0.546 nan 8.290 nan 0.000 0.536 125 N N 0.650 119.319 118.700 -0.053 0.000 2.166 125 N HA -0.037 4.701 4.740 -0.004 0.000 0.186 125 N C 2.366 177.864 175.510 -0.020 0.000 1.019 125 N CA 1.788 54.817 53.050 -0.034 0.000 0.856 125 N CB -0.343 38.128 38.487 -0.027 0.000 0.993 125 N HN 0.480 nan 8.380 nan 0.000 0.426 126 S N 0.379 116.070 115.700 -0.014 0.000 2.354 126 S HA -0.036 4.432 4.470 -0.004 0.000 0.219 126 S C -0.900 173.706 174.600 0.010 0.000 1.035 126 S CA 1.352 59.552 58.200 0.001 0.000 1.037 126 S CB -1.052 62.152 63.200 0.007 0.000 0.956 126 S HN 0.211 nan 8.310 nan 0.000 0.428 127 P HA -0.059 nan 4.420 nan 0.000 0.218 127 P C 1.583 178.892 177.300 0.016 0.000 1.148 127 P CA 0.980 64.096 63.100 0.027 0.000 0.822 127 P CB -0.254 31.470 31.700 0.040 0.000 0.784 128 L N -0.672 120.547 121.223 -0.007 0.000 2.201 128 L HA -0.109 4.228 4.340 -0.004 0.000 0.212 128 L C 2.416 179.285 176.870 -0.003 0.000 1.105 128 L CA 1.683 56.516 54.840 -0.012 0.000 0.775 128 L CB -1.285 40.757 42.059 -0.028 0.000 0.913 128 L HN 0.053 nan 8.230 nan 0.000 0.440 129 T N -0.306 114.250 114.554 0.003 0.000 2.746 129 T HA -0.155 4.193 4.350 -0.004 0.000 0.267 129 T C 2.026 176.738 174.700 0.020 0.000 1.039 129 T CA 1.198 63.303 62.100 0.008 0.000 1.142 129 T CB -0.245 68.630 68.868 0.010 0.000 0.866 129 T HN 0.440 nan 8.240 nan 0.000 0.444 130 A N 1.218 124.060 122.820 0.038 0.000 1.902 130 A HA -0.026 4.291 4.320 -0.004 0.000 0.217 130 A C 2.612 180.224 177.584 0.047 0.000 1.181 130 A CA 1.308 53.385 52.037 0.068 0.000 0.623 130 A CB -1.079 17.986 19.000 0.108 0.000 0.818 130 A HN 0.347 nan 8.150 nan 0.000 0.443 131 V N 0.378 120.309 119.914 0.028 0.000 2.287 131 V HA -0.324 3.793 4.120 -0.004 0.000 0.248 131 V C 2.457 178.543 176.094 -0.013 0.000 1.053 131 V CA 2.476 64.777 62.300 0.003 0.000 1.027 131 V CB -0.795 31.023 31.823 -0.008 0.000 0.646 131 V HN 0.576 nan 8.190 nan 0.000 0.447 132 K N 0.547 120.941 120.400 -0.010 0.000 2.032 132 K HA -0.158 4.160 4.320 -0.004 0.000 0.209 132 K C 2.282 178.871 176.600 -0.019 0.000 1.048 132 K CA 1.676 57.954 56.287 -0.015 0.000 0.927 132 K CB -0.481 32.013 32.500 -0.011 0.000 0.712 132 K HN 0.479 nan 8.250 nan 0.000 0.441 133 A N 1.147 123.960 122.820 -0.012 0.000 1.968 133 A HA -0.052 4.265 4.320 -0.004 0.000 0.217 133 A C 2.120 179.678 177.584 -0.043 0.000 1.169 133 A CA 0.988 53.014 52.037 -0.018 0.000 0.638 133 A CB -0.457 18.542 19.000 -0.002 0.000 0.812 133 A HN 0.127 nan 8.150 nan 0.000 0.446 134 L N -1.170 120.020 121.223 -0.054 0.000 2.005 134 L HA -0.151 4.187 4.340 -0.004 0.000 0.207 134 L C 2.832 179.649 176.870 -0.089 0.000 1.072 134 L CA 1.443 56.217 54.840 -0.109 0.000 0.744 134 L CB -0.452 41.530 42.059 -0.129 0.000 0.895 134 L HN 0.303 nan 8.230 nan 0.000 0.433 135 R N 0.025 120.487 120.500 -0.062 0.000 2.096 135 R HA -0.211 4.127 4.340 -0.004 0.000 0.240 135 R C 2.202 178.474 176.300 -0.047 0.000 1.139 135 R CA 1.776 57.844 56.100 -0.053 0.000 0.952 135 R CB -0.333 29.942 30.300 -0.041 0.000 0.854 135 R HN 0.403 nan 8.270 nan 0.000 0.436 136 E N -0.149 120.026 120.200 -0.041 0.000 2.160 136 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 136 E C 1.581 178.156 176.600 -0.041 0.000 0.991 136 E CA 1.144 57.523 56.400 -0.035 0.000 0.810 136 E CB -0.061 29.622 29.700 -0.028 0.000 0.742 136 E HN 0.391 nan 8.360 nan 0.000 0.466 137 A N 0.071 122.858 122.820 -0.055 0.000 2.238 137 A HA 0.230 4.548 4.320 -0.004 0.000 0.208 137 A C 1.628 179.175 177.584 -0.063 0.000 1.177 137 A CA 0.808 52.807 52.037 -0.062 0.000 0.804 137 A CB -0.246 18.703 19.000 -0.085 0.000 0.823 137 A HN 0.329 nan 8.150 nan 0.000 0.482 138 G N -2.071 106.694 108.800 -0.057 0.000 2.143 138 G HA2 0.087 4.044 3.960 -0.004 0.000 0.249 138 G HA3 0.087 4.044 3.960 -0.004 0.000 0.249 138 G C 0.342 175.206 174.900 -0.060 0.000 0.981 138 G CA 0.308 45.378 45.100 -0.050 0.000 0.665 138 G HN 1.582 nan 8.290 nan 0.000 0.528 139 A N -0.185 122.585 122.820 -0.083 0.000 2.327 139 A HA 0.699 5.017 4.320 -0.004 0.000 0.283 139 A C 0.341 177.882 177.584 -0.072 0.000 1.127 139 A CA 0.276 52.257 52.037 -0.093 0.000 0.810 139 A CB 0.667 19.569 19.000 -0.163 0.000 1.066 139 A HN 0.615 nan 8.150 nan 0.000 0.492 140 E N 1.879 122.046 120.200 -0.055 0.000 2.227 140 E HA 0.459 4.807 4.350 -0.004 0.000 0.282 140 E C -1.229 175.337 176.600 -0.058 0.000 1.015 140 E CA -0.457 55.913 56.400 -0.050 0.000 0.823 140 E CB 0.985 30.663 29.700 -0.036 0.000 1.081 140 E HN 0.379 nan 8.360 nan 0.000 0.396 141 V N 6.126 125.994 119.914 -0.076 0.000 2.383 141 V HA 0.034 4.152 4.120 -0.004 0.000 0.275 141 V C 1.233 177.218 176.094 -0.181 0.000 1.036 141 V CA -0.296 61.944 62.300 -0.101 0.000 0.889 141 V CB 1.168 32.939 31.823 -0.087 0.000 0.985 141 V HN 0.767 nan 8.190 nan 0.000 0.459 142 V N 2.251 122.014 119.914 -0.250 0.000 3.129 142 V HA 0.599 4.717 4.120 -0.004 0.000 0.259 142 V C 0.821 176.358 176.094 -0.928 0.000 1.116 142 V CA 1.194 63.209 62.300 -0.475 0.000 1.127 142 V CB -0.568 31.036 31.823 -0.366 0.000 0.742 142 V HN 1.188 nan 8.190 nan 0.000 0.474 143 G N -1.187 107.170 108.800 -0.739 0.000 2.352 143 G HA2 0.400 4.357 3.960 -0.004 0.000 0.302 143 G HA3 0.400 4.357 3.960 -0.004 0.000 0.302 143 G C -1.538 173.166 174.900 -0.327 0.000 1.370 143 G CA -0.110 44.526 45.100 -0.773 0.000 0.918 143 G HN 0.502 nan 8.290 nan 0.000 0.610 144 V N 0.082 119.986 119.914 -0.018 0.000 2.513 144 V HA 0.859 4.977 4.120 -0.004 0.000 0.299 144 V C 0.500 176.775 176.094 0.301 0.000 1.035 144 V CA 0.007 62.407 62.300 0.167 0.000 0.889 144 V CB 1.277 33.251 31.823 0.251 0.000 0.988 144 V HN 1.915 nan 8.190 nan 0.000 0.440 145 A N 2.783 125.733 122.820 0.216 0.000 2.398 145 A HA 0.816 5.134 4.320 -0.004 0.000 0.301 145 A C -0.477 177.175 177.584 0.114 0.000 1.041 145 A CA -0.489 51.635 52.037 0.145 0.000 0.711 145 A CB 2.040 21.115 19.000 0.125 0.000 1.240 145 A HN 0.689 nan 8.150 nan 0.000 0.420 146 T N 1.175 115.788 114.554 0.098 0.000 2.908 146 T HA 0.461 4.809 4.350 -0.004 0.000 0.290 146 T C 1.148 175.904 174.700 0.093 0.000 1.034 146 T CA -0.240 61.936 62.100 0.126 0.000 1.010 146 T CB 1.354 70.362 68.868 0.234 0.000 1.068 146 T HN 0.467 nan 8.240 nan 0.000 0.481 147 V N 2.953 122.911 119.914 0.074 0.000 2.255 147 V HA 0.067 4.184 4.120 -0.004 0.000 0.243 147 V C 0.767 176.904 176.094 0.073 0.000 1.038 147 V CA 1.084 63.419 62.300 0.059 0.000 1.008 147 V CB -0.218 31.627 31.823 0.037 0.000 0.645 147 V HN 0.627 nan 8.190 nan 0.000 0.449 148 V N 0.836 120.780 119.914 0.050 0.000 2.513 148 V HA 0.411 4.528 4.120 -0.004 0.000 0.299 148 V C -0.751 175.327 176.094 -0.026 0.000 1.035 148 V CA -0.683 61.623 62.300 0.011 0.000 0.889 148 V CB 1.676 33.495 31.823 -0.007 0.000 0.988 148 V HN 0.477 nan 8.190 nan 0.000 0.440 149 D N 2.623 122.905 120.400 -0.197 0.000 2.175 149 D HA 0.404 5.042 4.640 -0.004 0.000 0.248 149 D C 0.438 176.622 176.300 -0.194 0.000 1.047 149 D CA -0.493 53.340 54.000 -0.278 0.000 0.883 149 D CB 1.191 41.449 40.800 -0.904 0.000 1.180 149 D HN 0.389 nan 8.370 nan 0.000 0.438 150 R N 2.570 123.011 120.500 -0.098 0.000 2.696 150 R HA 0.370 4.708 4.340 -0.004 0.000 0.355 150 R C -0.104 176.162 176.300 -0.057 0.000 1.138 150 R CA -0.040 56.022 56.100 -0.065 0.000 1.059 150 R CB 0.351 30.635 30.300 -0.028 0.000 1.380 150 R HN 0.598 nan 8.270 nan 0.000 0.578 151 A N 0.756 123.528 122.820 -0.080 0.000 2.560 151 A HA -0.214 4.104 4.320 -0.004 0.000 0.299 151 A C 0.266 177.837 177.584 -0.022 0.000 1.484 151 A CA 1.308 53.317 52.037 -0.047 0.000 0.749 151 A CB -1.750 17.226 19.000 -0.041 0.000 1.072 151 A HN 0.392 nan 8.150 nan 0.000 0.426 152 T N -1.218 113.322 114.554 -0.023 0.000 2.780 152 T HA 0.610 4.957 4.350 -0.004 0.000 0.263 152 T C 1.470 176.159 174.700 -0.019 0.000 0.993 152 T CA 0.029 62.117 62.100 -0.021 0.000 1.010 152 T CB 0.879 69.729 68.868 -0.029 0.000 1.642 152 T HN 1.193 nan 8.240 nan 0.000 0.587 153 G N -0.052 108.730 108.800 -0.029 0.000 3.374 153 G HA2 0.359 4.317 3.960 -0.004 0.000 0.252 153 G HA3 0.359 4.317 3.960 -0.004 0.000 0.252 153 G C 1.194 176.053 174.900 -0.068 0.000 1.326 153 G CA 0.388 45.471 45.100 -0.028 0.000 1.133 153 G HN 0.748 nan 8.290 nan 0.000 0.528 154 A N 1.005 123.756 122.820 -0.115 0.000 1.883 154 A HA 0.139 4.457 4.320 -0.004 0.000 0.217 154 A C 2.787 180.137 177.584 -0.390 0.000 1.186 154 A CA 2.169 54.017 52.037 -0.315 0.000 0.624 154 A CB -0.634 18.100 19.000 -0.444 0.000 0.822 154 A HN 0.749 nan 8.150 nan 0.000 0.444 155 A N 0.240 122.990 122.820 -0.117 0.000 1.858 155 A HA -0.206 4.111 4.320 -0.004 0.000 0.216 155 A C 1.743 179.345 177.584 0.029 0.000 1.190 155 A CA 1.875 53.969 52.037 0.095 0.000 0.617 155 A CB -0.690 18.481 19.000 0.285 0.000 0.827 155 A HN 0.500 nan 8.150 nan 0.000 0.443 156 D N -0.420 119.990 120.400 0.016 0.000 2.218 156 D HA -0.081 4.557 4.640 -0.004 0.000 0.204 156 D C 1.969 178.260 176.300 -0.015 0.000 0.976 156 D CA 1.262 55.269 54.000 0.010 0.000 0.853 156 D CB -0.295 40.512 40.800 0.011 0.000 0.939 156 D HN 0.258 nan 8.370 nan 0.000 0.481 157 V N 1.324 121.208 119.914 -0.050 0.000 2.379 157 V HA -0.140 3.977 4.120 -0.004 0.000 0.243 157 V C 2.424 178.480 176.094 -0.063 0.000 1.035 157 V CA 0.640 62.904 62.300 -0.060 0.000 1.035 157 V CB -0.020 31.755 31.823 -0.081 0.000 0.673 157 V HN 0.100 nan 8.190 nan 0.000 0.457 158 I N 1.013 121.525 120.570 -0.096 0.000 2.127 158 I HA -0.235 3.933 4.170 -0.004 0.000 0.241 158 I C 2.802 178.914 176.117 -0.007 0.000 1.075 158 I CA 2.034 63.297 61.300 -0.062 0.000 1.334 158 I CB -1.789 36.165 38.000 -0.078 0.000 1.040 158 I HN 0.306 nan 8.210 nan 0.000 0.405 159 A N 1.092 123.924 122.820 0.019 0.000 1.958 159 A HA -0.211 4.107 4.320 -0.004 0.000 0.221 159 A C 2.485 180.077 177.584 0.013 0.000 1.178 159 A CA 2.252 54.309 52.037 0.034 0.000 0.642 159 A CB -0.833 18.196 19.000 0.049 0.000 0.816 159 A HN 0.472 nan 8.150 nan 0.000 0.453 160 A N -1.075 121.745 122.820 0.000 0.000 2.121 160 A HA -0.054 4.263 4.320 -0.004 0.000 0.218 160 A C 1.639 179.217 177.584 -0.009 0.000 1.154 160 A CA 1.402 53.436 52.037 -0.005 0.000 0.679 160 A CB -0.182 18.812 19.000 -0.011 0.000 0.795 160 A HN 0.459 nan 8.150 nan 0.000 0.458 161 E N -1.447 118.746 120.200 -0.013 0.000 2.476 161 E HA 0.243 4.591 4.350 -0.004 0.000 0.196 161 E C 0.991 177.580 176.600 -0.019 0.000 1.029 161 E CA 0.569 56.959 56.400 -0.018 0.000 0.896 161 E CB 0.191 29.877 29.700 -0.024 0.000 1.012 161 E HN 0.736 nan 8.360 nan 0.000 0.475 162 G N 1.301 110.094 108.800 -0.011 0.000 2.141 162 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.231 162 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.231 162 G C 0.092 174.982 174.900 -0.017 0.000 0.984 162 G CA -0.002 45.092 45.100 -0.011 0.000 0.660 162 G HN 0.187 nan 8.290 nan 0.000 0.525 163 L N 0.381 121.598 121.223 -0.010 0.000 2.346 163 L HA 0.581 4.919 4.340 -0.004 0.000 0.274 163 L C 0.419 177.321 176.870 0.054 0.000 1.007 163 L CA -1.041 53.785 54.840 -0.024 0.000 0.818 163 L CB 1.635 43.665 42.059 -0.047 0.000 1.284 163 L HN 0.141 nan 8.230 nan 0.000 0.424 164 E N 1.292 121.539 120.200 0.078 0.000 2.354 164 E HA 0.174 4.522 4.350 -0.004 0.000 0.269 164 E C -1.513 175.294 176.600 0.344 0.000 1.036 164 E CA -0.171 56.377 56.400 0.247 0.000 0.876 164 E CB 1.145 31.108 29.700 0.439 0.000 1.009 164 E HN 0.286 nan 8.360 nan 0.000 0.416 165 Y N 2.526 122.947 120.300 0.201 0.000 2.350 165 Y HA 0.426 4.974 4.550 -0.003 0.000 0.338 165 Y C -0.881 175.137 175.900 0.197 0.000 0.961 165 Y CA -0.769 57.451 58.100 0.199 0.000 1.100 165 Y CB 0.912 39.461 38.460 0.149 0.000 1.179 165 Y HN 0.420 nan 8.280 nan 0.000 0.454 166 R N 4.679 125.019 120.500 -0.267 0.000 2.837 166 R HA 0.576 4.914 4.340 -0.004 0.000 0.271 166 R C -1.779 174.253 176.300 -0.447 0.000 0.993 166 R CA -1.077 54.782 56.100 -0.400 0.000 0.931 166 R CB 2.556 32.706 30.300 -0.250 0.000 1.206 166 R HN 0.735 nan 8.270 nan 0.000 0.474 167 Y N -2.083 117.998 120.300 -0.366 0.000 2.597 167 Y HA 0.481 5.030 4.550 -0.002 0.000 0.340 167 Y C 0.230 176.046 175.900 -0.139 0.000 1.097 167 Y CA -1.150 56.804 58.100 -0.244 0.000 1.037 167 Y CB 0.832 39.149 38.460 -0.240 0.000 1.305 167 Y HN 0.398 nan 8.280 nan 0.000 0.463 168 I N 0.683 121.300 120.570 0.077 0.000 2.333 168 I HA -0.008 4.159 4.170 -0.004 0.000 0.246 168 I C -0.383 175.811 176.117 0.128 0.000 1.106 168 I CA 1.078 62.398 61.300 0.033 0.000 1.411 168 I CB 0.107 38.122 38.000 0.024 0.000 1.082 168 I HN 0.364 nan 8.210 nan 0.000 0.420 169 L N 0.496 121.865 121.223 0.243 0.000 2.409 169 L HA 0.536 4.874 4.340 -0.004 0.000 0.272 169 L C 0.209 177.157 176.870 0.131 0.000 0.980 169 L CA -0.231 54.714 54.840 0.175 0.000 0.826 169 L CB 1.219 43.317 42.059 0.066 0.000 1.268 169 L HN -0.042 nan 8.230 nan 0.000 0.407 170 G N 2.623 111.495 108.800 0.121 0.000 2.547 170 G HA2 0.454 4.412 3.960 -0.004 0.000 0.291 170 G HA3 0.454 4.412 3.960 -0.004 0.000 0.291 170 G C 0.944 175.824 174.900 -0.034 0.000 1.211 170 G CA -0.555 44.513 45.100 -0.053 0.000 0.950 170 G HN 0.631 nan 8.290 nan 0.000 0.504 171 L N -0.283 120.906 121.223 -0.056 0.000 2.131 171 L HA -0.070 4.268 4.340 -0.004 0.000 0.210 171 L C 2.723 179.587 176.870 -0.010 0.000 1.092 171 L CA 0.998 55.819 54.840 -0.031 0.000 0.759 171 L CB -0.085 41.955 42.059 -0.032 0.000 0.903 171 L HN 0.511 nan 8.230 nan 0.000 0.435 172 E N -0.151 120.050 120.200 0.001 0.000 2.268 172 E HA -0.184 4.164 4.350 -0.004 0.000 0.195 172 E C 1.379 177.988 176.600 0.014 0.000 0.995 172 E CA 0.780 57.187 56.400 0.011 0.000 0.836 172 E CB -0.070 29.642 29.700 0.018 0.000 0.763 172 E HN 0.539 nan 8.360 nan 0.000 0.491 173 D N 0.049 120.461 120.400 0.020 0.000 2.317 173 D HA -0.022 4.616 4.640 -0.004 0.000 0.211 173 D C 1.580 177.884 176.300 0.006 0.000 0.966 173 D CA 0.430 54.442 54.000 0.019 0.000 0.876 173 D CB 0.414 41.235 40.800 0.035 0.000 0.927 173 D HN 0.213 nan 8.370 nan 0.000 0.519 174 L N -0.742 120.481 121.223 -0.001 0.000 2.693 174 L HA 0.218 4.556 4.340 -0.004 0.000 0.235 174 L C 1.149 178.014 176.870 -0.007 0.000 1.127 174 L CA 0.074 54.908 54.840 -0.010 0.000 0.914 174 L CB 0.534 42.581 42.059 -0.021 0.000 1.193 174 L HN -0.028 nan 8.230 nan 0.000 0.502 175 G N 0.943 109.743 108.800 -0.000 0.000 2.225 175 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.264 175 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.264 175 G C -0.255 174.649 174.900 0.006 0.000 1.060 175 G CA 0.526 45.629 45.100 0.005 0.000 0.833 175 G HN 0.332 nan 8.290 nan 0.000 0.498 176 L N 0.000 121.222 121.223 -0.001 0.000 2.949 176 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 176 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 176 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502