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 2gag_1_C DATA FIRST_RESID 9 DATA SEQUENCE TPLRHSPAEH LDTVMDAASV AGRVELREIA FTTQISLRCA PGTQAHAALA DATA SEQUENCE AATGAGLPAK VGEVAGEAQG TAVLWLAPDE FLATSAENTE LGGVLSAALG DATA SEQUENCE DAPGQVVDLS ANRSVLELTG PDAPLVLRKS CPADLHPRAF AVNQAIVTSV DATA SEQUENCE ANIPVLLWRT GEQAWRIMPR ASFTEHTVHW LVDAMSEFAS 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.707 174.700 0.012 0.000 1.109 9 T CA 0.000 62.127 62.100 0.045 0.000 1.349 9 T CB 0.000 68.917 68.868 0.081 0.000 0.612 10 P HA 0.423 nan 4.420 nan 0.000 0.269 10 P C 0.869 178.087 177.300 -0.137 0.000 1.215 10 P CA -0.743 62.279 63.100 -0.130 0.000 0.780 10 P CB 0.430 31.957 31.700 -0.288 0.000 0.898 11 L N 0.099 121.238 121.223 -0.140 0.000 2.240 11 L HA 0.030 4.370 4.340 0.001 0.000 0.211 11 L C 1.268 178.068 176.870 -0.117 0.000 1.106 11 L CA 0.814 55.593 54.840 -0.102 0.000 0.793 11 L CB -0.395 41.604 42.059 -0.100 0.000 0.927 11 L HN 0.521 nan 8.230 nan 0.000 0.446 12 R N -1.602 118.763 120.500 -0.225 0.000 2.799 12 R HA 0.523 4.863 4.340 0.001 0.000 0.270 12 R C -1.168 174.982 176.300 -0.249 0.000 1.010 12 R CA -0.849 55.165 56.100 -0.143 0.000 0.916 12 R CB 1.603 31.815 30.300 -0.147 0.000 1.228 12 R HN -0.108 nan 8.270 nan 0.000 0.469 13 H N 0.325 119.549 119.070 0.256 0.000 2.856 13 H HA 0.230 4.787 4.556 0.000 0.000 0.355 13 H C -0.680 174.819 175.328 0.284 0.000 1.079 13 H CA -0.696 55.519 56.048 0.278 0.000 1.240 13 H CB 2.336 32.184 29.762 0.144 0.000 1.701 13 H HN 0.838 nan 8.280 nan 0.000 0.527 14 S N 2.506 118.347 115.700 0.235 0.000 2.576 14 S HA 0.110 4.580 4.470 0.001 0.000 0.276 14 S C -1.750 172.886 174.600 0.061 0.000 1.339 14 S CA -1.025 57.112 58.200 -0.105 0.000 1.039 14 S CB 1.621 64.522 63.200 -0.499 0.000 0.902 14 S HN 0.352 nan 8.310 nan 0.000 0.516 15 P HA -0.061 nan 4.420 nan 0.000 0.217 15 P C 0.776 178.170 177.300 0.157 0.000 1.148 15 P CA 1.798 64.961 63.100 0.105 0.000 0.834 15 P CB -0.052 31.692 31.700 0.074 0.000 0.783 16 A N -1.361 121.491 122.820 0.053 0.000 2.503 16 A HA 0.094 4.415 4.320 0.001 0.000 0.263 16 A C 1.954 179.500 177.584 -0.062 0.000 1.258 16 A CA -0.203 51.804 52.037 -0.050 0.000 0.936 16 A CB -0.690 18.256 19.000 -0.090 0.000 1.070 16 A HN 0.068 nan 8.150 nan 0.000 0.522 17 E N 0.972 121.217 120.200 0.076 0.000 2.097 17 E HA -0.289 4.061 4.350 0.001 0.000 0.196 17 E C 1.565 178.219 176.600 0.089 0.000 1.000 17 E CA 1.722 58.175 56.400 0.089 0.000 0.804 17 E CB -0.275 29.532 29.700 0.179 0.000 0.740 17 E HN 0.903 nan 8.360 nan 0.000 0.454 18 H N -0.481 118.596 119.070 0.012 0.000 2.559 18 H HA -0.018 4.538 4.556 0.000 0.000 0.273 18 H C 1.493 176.823 175.328 0.003 0.000 1.000 18 H CA 0.522 56.573 56.048 0.006 0.000 1.195 18 H CB -0.235 29.523 29.762 -0.007 0.000 1.368 18 H HN 0.254 nan 8.280 nan 0.000 0.592 19 L N 0.473 121.451 121.223 -0.408 0.000 2.728 19 L HA 0.107 4.448 4.340 0.001 0.000 0.238 19 L C 1.246 178.027 176.870 -0.147 0.000 1.143 19 L CA -0.174 54.472 54.840 -0.322 0.000 0.937 19 L CB 0.372 42.160 42.059 -0.452 0.000 1.225 19 L HN -0.057 nan 8.230 nan 0.000 0.507 20 D N 0.371 120.719 120.400 -0.087 0.000 2.104 20 D HA -0.169 4.472 4.640 0.001 0.000 0.194 20 D C 2.026 178.308 176.300 -0.030 0.000 0.994 20 D CA 1.745 55.718 54.000 -0.045 0.000 0.830 20 D CB 0.023 40.815 40.800 -0.014 0.000 0.959 20 D HN 0.162 nan 8.370 nan 0.000 0.452 21 T N 0.614 115.158 114.554 -0.017 0.000 2.684 21 T HA -0.105 4.245 4.350 0.001 0.000 0.267 21 T C 2.255 176.949 174.700 -0.010 0.000 1.036 21 T CA 0.850 62.947 62.100 -0.006 0.000 1.148 21 T CB -0.370 68.502 68.868 0.006 0.000 0.863 21 T HN -0.036 nan 8.240 nan 0.000 0.436 22 V N 1.597 121.501 119.914 -0.018 0.000 2.287 22 V HA -0.219 3.901 4.120 0.001 0.000 0.248 22 V C 2.502 178.584 176.094 -0.019 0.000 1.053 22 V CA 1.808 64.102 62.300 -0.010 0.000 1.027 22 V CB -0.588 31.229 31.823 -0.010 0.000 0.646 22 V HN 0.504 nan 8.190 nan 0.000 0.447 23 M N -0.260 119.317 119.600 -0.039 0.000 2.117 23 M HA -0.205 4.275 4.480 0.001 0.000 0.262 23 M C 2.093 178.381 176.300 -0.020 0.000 1.065 23 M CA 2.405 57.685 55.300 -0.033 0.000 1.114 23 M CB -0.675 31.898 32.600 -0.045 0.000 1.361 23 M HN 0.425 nan 8.290 nan 0.000 0.408 24 D N 0.425 120.815 120.400 -0.017 0.000 2.097 24 D HA -0.131 4.509 4.640 0.001 0.000 0.195 24 D C 1.878 178.174 176.300 -0.007 0.000 0.989 24 D CA 1.742 55.736 54.000 -0.010 0.000 0.827 24 D CB 0.105 40.901 40.800 -0.008 0.000 0.966 24 D HN 0.285 nan 8.370 nan 0.000 0.456 25 A N 0.171 122.987 122.820 -0.006 0.000 1.972 25 A HA 0.065 4.386 4.320 0.001 0.000 0.219 25 A C 2.278 179.860 177.584 -0.004 0.000 1.169 25 A CA 1.864 53.899 52.037 -0.004 0.000 0.635 25 A CB -0.820 18.179 19.000 -0.002 0.000 0.810 25 A HN 0.349 nan 8.150 nan 0.000 0.446 26 A N -0.580 122.236 122.820 -0.006 0.000 2.067 26 A HA 0.269 4.589 4.320 0.001 0.000 0.217 26 A C 1.356 178.940 177.584 0.000 0.000 1.156 26 A CA 0.589 52.623 52.037 -0.005 0.000 0.683 26 A CB -0.384 18.611 19.000 -0.009 0.000 0.808 26 A HN 0.343 nan 8.150 nan 0.000 0.455 27 S N -0.105 115.594 115.700 -0.002 0.000 2.549 27 S HA 0.366 4.837 4.470 0.001 0.000 0.283 27 S C -0.229 174.374 174.600 0.005 0.000 1.320 27 S CA -0.141 58.058 58.200 -0.001 0.000 1.058 27 S CB 1.200 64.397 63.200 -0.006 0.000 0.882 27 S HN 0.178 nan 8.310 nan 0.000 0.498 28 V N 3.136 123.056 119.914 0.009 0.000 2.304 28 V HA 0.452 4.572 4.120 0.001 0.000 0.278 28 V C 0.474 176.572 176.094 0.006 0.000 1.018 28 V CA -1.007 61.303 62.300 0.016 0.000 0.814 28 V CB 0.639 32.488 31.823 0.043 0.000 1.021 28 V HN 1.032 nan 8.190 nan 0.000 0.440 29 A N 3.687 126.509 122.820 0.003 0.000 2.567 29 A HA 0.464 4.785 4.320 0.001 0.000 0.240 29 A C 1.672 179.254 177.584 -0.002 0.000 1.053 29 A CA 1.073 53.109 52.037 -0.002 0.000 0.755 29 A CB -0.374 18.625 19.000 -0.002 0.000 0.978 29 A HN 2.156 nan 8.150 nan 0.000 0.507 30 G N 1.928 110.723 108.800 -0.009 0.000 2.347 30 G HA2 -0.304 3.656 3.960 0.001 0.000 0.247 30 G HA3 -0.304 3.656 3.960 0.001 0.000 0.247 30 G C 1.234 176.124 174.900 -0.017 0.000 1.037 30 G CA 0.854 45.948 45.100 -0.010 0.000 0.622 30 G HN 0.753 nan 8.290 nan 0.000 0.521 31 R N -0.293 120.196 120.500 -0.018 0.000 2.040 31 R HA 0.625 4.965 4.340 0.001 0.000 0.209 31 R C 0.685 176.930 176.300 -0.092 0.000 1.281 31 R CA 1.032 57.106 56.100 -0.043 0.000 1.064 31 R CB -0.819 29.484 30.300 0.005 0.000 0.950 31 R HN 0.967 nan 8.270 nan 0.000 0.462 32 V N 1.829 121.701 119.914 -0.070 0.000 2.752 32 V HA 0.350 4.470 4.120 0.001 0.000 0.302 32 V C -1.696 174.375 176.094 -0.038 0.000 1.133 32 V CA -0.575 61.672 62.300 -0.087 0.000 0.919 32 V CB 2.201 33.921 31.823 -0.172 0.000 1.026 32 V HN 0.336 nan 8.190 nan 0.000 0.429 33 E N 4.957 125.139 120.200 -0.030 0.000 2.277 33 E HA 0.674 5.024 4.350 0.001 0.000 0.266 33 E C -1.622 174.972 176.600 -0.011 0.000 0.901 33 E CA -0.951 55.439 56.400 -0.016 0.000 0.782 33 E CB 3.066 32.757 29.700 -0.014 0.000 1.228 33 E HN 0.533 nan 8.360 nan 0.000 0.424 34 L N 2.333 123.551 121.223 -0.009 0.000 2.386 34 L HA 0.575 4.915 4.340 0.001 0.000 0.271 34 L C -1.131 175.731 176.870 -0.013 0.000 0.993 34 L CA -0.210 54.627 54.840 -0.006 0.000 0.819 34 L CB 1.322 43.379 42.059 -0.004 0.000 1.294 34 L HN 0.705 nan 8.230 nan 0.000 0.414 35 R N 2.474 122.967 120.500 -0.013 0.000 2.752 35 R HA 0.572 4.913 4.340 0.001 0.000 0.271 35 R C -1.565 174.720 176.300 -0.025 0.000 1.026 35 R CA -0.906 55.181 56.100 -0.022 0.000 0.901 35 R CB 1.413 31.701 30.300 -0.021 0.000 1.243 35 R HN 0.625 nan 8.270 nan 0.000 0.463 36 E N 1.894 122.071 120.200 -0.038 0.000 2.204 36 E HA 0.354 4.705 4.350 0.001 0.000 0.276 36 E C -0.907 175.659 176.600 -0.057 0.000 0.974 36 E CA -0.836 55.535 56.400 -0.048 0.000 0.815 36 E CB 1.352 31.009 29.700 -0.071 0.000 1.119 36 E HN 0.499 nan 8.360 nan 0.000 0.393 37 I N 3.711 124.250 120.570 -0.051 0.000 2.307 37 I HA 0.333 4.504 4.170 0.001 0.000 0.289 37 I C 0.009 176.066 176.117 -0.100 0.000 1.021 37 I CA -0.552 60.717 61.300 -0.051 0.000 1.224 37 I CB 1.289 39.277 38.000 -0.021 0.000 1.376 37 I HN 0.508 nan 8.210 nan 0.000 0.470 38 A N 5.407 128.122 122.820 -0.175 0.000 2.310 38 A HA 0.659 4.979 4.320 0.001 0.000 0.299 38 A C 0.109 177.520 177.584 -0.287 0.000 1.147 38 A CA -0.249 51.523 52.037 -0.441 0.000 0.818 38 A CB 0.049 18.589 19.000 -0.766 0.000 1.096 38 A HN 0.724 nan 8.150 nan 0.000 0.495 39 F N -0.173 119.804 119.950 0.045 0.000 3.057 39 F HA -0.236 4.291 4.527 0.001 0.000 0.287 39 F C 1.378 177.203 175.800 0.043 0.000 0.834 39 F CA 0.814 58.838 58.000 0.040 0.000 1.147 39 F CB -2.860 36.156 39.000 0.027 0.000 1.245 39 F HN 0.800 nan 8.300 nan 0.000 0.509 40 T N -2.618 112.027 114.554 0.152 0.000 2.802 40 T HA 0.430 4.781 4.350 0.001 0.000 0.305 40 T C 0.627 175.407 174.700 0.133 0.000 1.053 40 T CA -0.085 62.094 62.100 0.132 0.000 1.058 40 T CB 1.316 70.253 68.868 0.115 0.000 0.988 40 T HN 0.195 nan 8.240 nan 0.000 0.539 41 T N 2.651 117.272 114.554 0.112 0.000 2.845 41 T HA 0.401 4.751 4.350 0.001 0.000 0.288 41 T C -0.251 174.501 174.700 0.087 0.000 0.980 41 T CA -0.535 61.620 62.100 0.092 0.000 1.071 41 T CB 0.733 69.645 68.868 0.072 0.000 0.941 41 T HN 0.645 nan 8.240 nan 0.000 0.487 42 Q N 2.782 122.628 119.800 0.076 0.000 2.275 42 Q HA 0.446 4.787 4.340 0.001 0.000 0.266 42 Q C -1.199 174.831 176.000 0.049 0.000 1.002 42 Q CA -0.729 55.113 55.803 0.065 0.000 0.761 42 Q CB 1.885 30.665 28.738 0.071 0.000 1.255 42 Q HN 0.437 nan 8.270 nan 0.000 0.446 43 I N 1.628 122.222 120.570 0.039 0.000 2.389 43 I HA 0.284 4.454 4.170 0.001 0.000 0.288 43 I C 0.227 176.360 176.117 0.027 0.000 0.999 43 I CA -0.430 60.888 61.300 0.030 0.000 1.129 43 I CB 1.575 39.589 38.000 0.024 0.000 1.288 43 I HN 0.474 nan 8.210 nan 0.000 0.444 44 S N 7.422 123.134 115.700 0.020 0.000 2.545 44 S HA 0.697 5.167 4.470 0.001 0.000 0.275 44 S C -0.561 174.053 174.600 0.024 0.000 1.299 44 S CA -0.401 57.806 58.200 0.012 0.000 1.048 44 S CB 0.397 63.593 63.200 -0.007 0.000 0.938 44 S HN 0.451 nan 8.310 nan 0.000 0.496 45 L N 5.004 126.257 121.223 0.051 0.000 2.385 45 L HA 0.653 4.993 4.340 0.001 0.000 0.273 45 L C -0.188 176.739 176.870 0.094 0.000 0.990 45 L CA -0.945 53.952 54.840 0.095 0.000 0.821 45 L CB 1.798 43.953 42.059 0.160 0.000 1.279 45 L HN 0.495 nan 8.230 nan 0.000 0.412 46 R N 2.621 123.157 120.500 0.060 0.000 2.476 46 R HA 0.701 5.042 4.340 0.001 0.000 0.305 46 R C -1.307 175.046 176.300 0.089 0.000 0.965 46 R CA -0.471 55.640 56.100 0.017 0.000 0.867 46 R CB 1.793 32.072 30.300 -0.034 0.000 1.176 46 R HN 0.893 nan 8.270 nan 0.000 0.447 47 C N -0.273 119.130 119.300 0.172 0.000 3.178 47 C HA 0.684 5.144 4.460 0.001 0.000 0.428 47 C C 0.072 175.256 174.990 0.323 0.000 0.967 47 C CA -1.527 57.616 59.018 0.208 0.000 1.205 47 C CB 0.733 28.583 27.740 0.185 0.000 1.584 47 C HN 0.876 nan 8.230 nan 0.000 0.591 48 A N 3.311 126.248 122.820 0.195 0.000 2.401 48 A HA 0.784 5.104 4.320 0.001 0.000 0.259 48 A C -2.428 175.207 177.584 0.086 0.000 1.103 48 A CA -0.972 51.153 52.037 0.146 0.000 0.789 48 A CB -0.218 18.814 19.000 0.054 0.000 1.035 48 A HN 0.737 nan 8.150 nan 0.000 0.491 49 P HA 0.231 nan 4.420 nan 0.000 0.264 49 P C 1.084 178.229 177.300 -0.259 0.000 1.183 49 P CA 1.992 64.798 63.100 -0.489 0.000 0.763 49 P CB 0.678 32.247 31.700 -0.218 0.000 0.807 50 G N 1.240 109.868 108.800 -0.286 0.000 2.195 50 G HA2 -0.221 3.740 3.960 0.001 0.000 0.246 50 G HA3 -0.221 3.740 3.960 0.001 0.000 0.246 50 G C 0.391 175.270 174.900 -0.035 0.000 0.984 50 G CA 0.384 45.419 45.100 -0.107 0.000 0.633 50 G HN 0.805 nan 8.290 nan 0.000 0.525 51 T N -2.216 112.336 114.554 -0.003 0.000 2.881 51 T HA 0.630 4.980 4.350 0.001 0.000 0.278 51 T C 1.205 175.943 174.700 0.063 0.000 0.982 51 T CA 0.477 62.600 62.100 0.039 0.000 0.989 51 T CB 1.635 70.538 68.868 0.058 0.000 1.058 51 T HN 0.216 nan 8.240 nan 0.000 0.529 52 Q N 0.325 120.153 119.800 0.047 0.000 2.084 52 Q HA -0.047 4.293 4.340 0.001 0.000 0.202 52 Q C 2.672 178.704 176.000 0.052 0.000 0.978 52 Q CA 1.427 57.256 55.803 0.042 0.000 0.844 52 Q CB -0.570 28.184 28.738 0.026 0.000 0.898 52 Q HN 0.899 nan 8.270 nan 0.000 0.426 53 A N 1.015 123.870 122.820 0.059 0.000 1.883 53 A HA -0.276 4.044 4.320 0.001 0.000 0.217 53 A C 1.978 179.601 177.584 0.064 0.000 1.186 53 A CA 1.787 53.856 52.037 0.053 0.000 0.624 53 A CB -0.958 18.076 19.000 0.057 0.000 0.822 53 A HN 0.459 nan 8.150 nan 0.000 0.444 54 H N 0.031 119.104 119.070 0.005 0.000 2.319 54 H HA -0.096 4.460 4.556 0.001 0.000 0.299 54 H C 2.337 177.637 175.328 -0.046 0.000 1.092 54 H CA 1.964 58.003 56.048 -0.016 0.000 1.302 54 H CB -0.288 29.480 29.762 0.010 0.000 1.373 54 H HN 0.412 nan 8.280 nan 0.000 0.497 55 A N 1.008 123.920 122.820 0.154 0.000 1.898 55 A HA -0.042 4.278 4.320 0.001 0.000 0.216 55 A C 2.746 180.329 177.584 -0.000 0.000 1.181 55 A CA 1.769 53.854 52.037 0.080 0.000 0.620 55 A CB -1.033 18.007 19.000 0.068 0.000 0.819 55 A HN 0.553 nan 8.150 nan 0.000 0.442 56 A N -0.299 122.520 122.820 -0.002 0.000 1.902 56 A HA -0.058 4.263 4.320 0.001 0.000 0.217 56 A C 2.184 179.738 177.584 -0.051 0.000 1.181 56 A CA 1.551 53.577 52.037 -0.019 0.000 0.623 56 A CB -0.591 18.404 19.000 -0.007 0.000 0.818 56 A HN 0.469 nan 8.150 nan 0.000 0.443 57 L N -0.934 120.238 121.223 -0.084 0.000 2.056 57 L HA -0.154 4.186 4.340 0.001 0.000 0.207 57 L C 3.101 179.863 176.870 -0.179 0.000 1.078 57 L CA 0.945 55.707 54.840 -0.131 0.000 0.749 57 L CB -0.497 41.463 42.059 -0.165 0.000 0.901 57 L HN 0.434 nan 8.230 nan 0.000 0.433 58 A N 0.024 122.706 122.820 -0.231 0.000 1.940 58 A HA -0.199 4.121 4.320 0.001 0.000 0.219 58 A C 2.491 180.007 177.584 -0.114 0.000 1.176 58 A CA 1.818 53.725 52.037 -0.217 0.000 0.631 58 A CB -0.664 18.226 19.000 -0.184 0.000 0.814 58 A HN 0.415 nan 8.150 nan 0.000 0.446 59 A N -0.423 122.351 122.820 -0.076 0.000 1.930 59 A HA 0.261 4.582 4.320 0.001 0.000 0.217 59 A C 2.384 179.941 177.584 -0.044 0.000 1.175 59 A CA 1.740 53.749 52.037 -0.046 0.000 0.627 59 A CB -0.776 18.206 19.000 -0.029 0.000 0.815 59 A HN 1.044 nan 8.150 nan 0.000 0.443 60 A N -0.329 122.460 122.820 -0.052 0.000 2.119 60 A HA 0.043 4.364 4.320 0.001 0.000 0.216 60 A C 2.235 179.795 177.584 -0.040 0.000 1.152 60 A CA 1.923 53.936 52.037 -0.040 0.000 0.708 60 A CB -0.993 17.985 19.000 -0.037 0.000 0.805 60 A HN 0.688 nan 8.150 nan 0.000 0.460 61 T N -4.501 110.018 114.554 -0.058 0.000 3.023 61 T HA 0.325 4.675 4.350 0.001 0.000 0.266 61 T C 1.644 176.325 174.700 -0.030 0.000 1.093 61 T CA 1.264 63.335 62.100 -0.048 0.000 1.129 61 T CB -0.168 68.655 68.868 -0.074 0.000 0.899 61 T HN 1.566 nan 8.240 nan 0.000 0.491 62 G N 0.910 109.691 108.800 -0.032 0.000 2.199 62 G HA2 -0.151 3.809 3.960 0.001 0.000 0.254 62 G HA3 -0.151 3.809 3.960 0.001 0.000 0.254 62 G C 0.819 175.708 174.900 -0.018 0.000 0.982 62 G CA 0.096 45.184 45.100 -0.019 0.000 0.632 62 G HN 1.369 nan 8.290 nan 0.000 0.529 63 A N -0.390 122.412 122.820 -0.029 0.000 2.508 63 A HA 0.720 5.040 4.320 0.001 0.000 0.250 63 A C 2.005 179.561 177.584 -0.045 0.000 1.208 63 A CA 1.477 53.500 52.037 -0.024 0.000 0.960 63 A CB 0.085 19.079 19.000 -0.010 0.000 1.099 63 A HN 2.524 nan 8.150 nan 0.000 0.542 64 G N -0.643 108.115 108.800 -0.071 0.000 2.642 64 G HA2 -0.109 3.852 3.960 0.001 0.000 0.231 64 G HA3 -0.109 3.852 3.960 0.001 0.000 0.231 64 G C -0.581 174.216 174.900 -0.171 0.000 1.338 64 G CA -0.120 44.920 45.100 -0.100 0.000 0.883 64 G HN 0.802 nan 8.290 nan 0.000 0.570 65 L N 1.337 122.430 121.223 -0.215 0.000 2.401 65 L HA 0.539 4.879 4.340 0.001 0.000 0.266 65 L C -1.821 174.966 176.870 -0.139 0.000 0.991 65 L CA -1.963 52.662 54.840 -0.358 0.000 0.818 65 L CB 2.507 44.070 42.059 -0.826 0.000 1.321 65 L HN 0.599 nan 8.230 nan 0.000 0.413 66 P HA 0.077 nan 4.420 nan 0.000 0.271 66 P C -0.243 177.231 177.300 0.291 0.000 1.218 66 P CA -0.259 62.929 63.100 0.146 0.000 0.780 66 P CB 1.567 33.413 31.700 0.243 0.000 0.901 67 A N 2.851 125.767 122.820 0.159 0.000 2.303 67 A HA 0.153 4.473 4.320 0.001 0.000 0.217 67 A C 0.765 178.391 177.584 0.071 0.000 1.205 67 A CA 0.637 52.780 52.037 0.177 0.000 0.875 67 A CB -0.253 18.792 19.000 0.075 0.000 0.910 67 A HN 0.693 nan 8.150 nan 0.000 0.501 68 K N -2.355 117.872 120.400 -0.288 0.000 2.578 68 K HA 0.573 4.893 4.320 0.001 0.000 0.287 68 K C -0.861 174.851 176.600 -1.479 0.000 1.010 68 K CA -0.763 55.101 56.287 -0.704 0.000 0.889 68 K CB 1.227 33.502 32.500 -0.376 0.000 1.514 68 K HN -0.001 nan 8.250 nan 0.000 0.424 69 V N 1.471 120.324 119.914 -1.770 0.000 2.720 69 V HA 0.219 4.340 4.120 0.001 0.000 0.307 69 V C 1.259 176.966 176.094 -0.645 0.000 1.071 69 V CA 2.654 64.085 62.300 -1.449 0.000 1.199 69 V CB -0.114 31.209 31.823 -0.833 0.000 0.900 69 V HN 1.111 nan 8.190 nan 0.000 0.494 70 G N 3.784 112.358 108.800 -0.377 0.000 2.284 70 G HA2 -0.293 3.667 3.960 0.001 0.000 0.247 70 G HA3 -0.293 3.667 3.960 0.001 0.000 0.247 70 G C 0.365 175.136 174.900 -0.215 0.000 1.012 70 G CA 0.489 45.427 45.100 -0.270 0.000 0.618 70 G HN 1.049 nan 8.290 nan 0.000 0.521 71 E N 0.450 120.509 120.200 -0.235 0.000 2.338 71 E HA 0.480 4.830 4.350 0.001 0.000 0.272 71 E C -0.304 176.264 176.600 -0.055 0.000 1.029 71 E CA -0.365 55.954 56.400 -0.136 0.000 0.872 71 E CB 0.934 30.546 29.700 -0.147 0.000 1.015 71 E HN 0.192 nan 8.360 nan 0.000 0.417 72 V N 3.335 123.222 119.914 -0.044 0.000 2.487 72 V HA 0.505 4.626 4.120 0.001 0.000 0.298 72 V C -0.160 175.930 176.094 -0.006 0.000 1.028 72 V CA -0.776 61.491 62.300 -0.055 0.000 0.860 72 V CB 1.400 33.172 31.823 -0.085 0.000 0.991 72 V HN 0.822 nan 8.190 nan 0.000 0.427 73 A N 3.804 126.617 122.820 -0.012 0.000 2.328 73 A HA 0.857 5.178 4.320 0.001 0.000 0.284 73 A C 0.786 178.380 177.584 0.018 0.000 1.160 73 A CA 0.524 52.559 52.037 -0.005 0.000 0.818 73 A CB 0.259 19.238 19.000 -0.034 0.000 1.087 73 A HN 2.130 nan 8.150 nan 0.000 0.504 74 G N 1.204 110.026 108.800 0.036 0.000 2.681 74 G HA2 0.172 4.133 3.960 0.001 0.000 0.220 74 G HA3 0.172 4.133 3.960 0.001 0.000 0.220 74 G C -0.458 174.516 174.900 0.124 0.000 1.353 74 G CA 0.085 45.223 45.100 0.064 0.000 0.872 74 G HN 1.824 nan 8.290 nan 0.000 0.557 75 E N -0.886 119.408 120.200 0.157 0.000 2.433 75 E HA 0.707 5.057 4.350 0.001 0.000 0.278 75 E C 0.931 177.674 176.600 0.239 0.000 0.976 75 E CA 0.037 56.564 56.400 0.211 0.000 0.793 75 E CB 1.124 30.885 29.700 0.101 0.000 1.311 75 E HN 1.760 nan 8.360 nan 0.000 0.460 76 A N 1.182 124.111 122.820 0.182 0.000 1.917 76 A HA -0.299 4.022 4.320 0.001 0.000 0.219 76 A C 2.046 179.638 177.584 0.014 0.000 1.182 76 A CA 2.393 54.428 52.037 -0.002 0.000 0.633 76 A CB -0.785 17.926 19.000 -0.482 0.000 0.819 76 A HN 0.727 nan 8.150 nan 0.000 0.448 77 Q N -0.969 118.825 119.800 -0.009 0.000 2.297 77 Q HA -0.024 4.316 4.340 0.001 0.000 0.208 77 Q C 1.259 177.276 176.000 0.028 0.000 0.981 77 Q CA 1.194 56.995 55.803 -0.003 0.000 0.876 77 Q CB -0.179 28.552 28.738 -0.012 0.000 0.921 77 Q HN 0.694 nan 8.270 nan 0.000 0.446 78 G N -1.445 107.388 108.800 0.056 0.000 3.392 78 G HA2 0.254 4.214 3.960 0.001 0.000 0.185 78 G HA3 0.254 4.214 3.960 0.001 0.000 0.185 78 G C -0.929 174.022 174.900 0.086 0.000 1.206 78 G CA -0.258 44.877 45.100 0.059 0.000 0.776 78 G HN 0.102 nan 8.290 nan 0.000 0.697 79 T N 1.011 115.610 114.554 0.076 0.000 2.799 79 T HA 0.663 5.013 4.350 0.001 0.000 0.286 79 T C -0.156 174.602 174.700 0.097 0.000 0.973 79 T CA 0.198 62.346 62.100 0.080 0.000 1.035 79 T CB 1.260 70.154 68.868 0.043 0.000 0.932 79 T HN 0.817 nan 8.240 nan 0.000 0.469 80 A N 2.754 125.648 122.820 0.123 0.000 2.413 80 A HA 0.850 5.171 4.320 0.001 0.000 0.307 80 A C -1.082 176.488 177.584 -0.023 0.000 1.087 80 A CA -0.689 51.406 52.037 0.096 0.000 0.750 80 A CB 1.525 20.692 19.000 0.279 0.000 1.296 80 A HN 0.643 nan 8.150 nan 0.000 0.423 81 V N 2.277 122.146 119.914 -0.076 0.000 2.525 81 V HA 0.390 4.511 4.120 0.001 0.000 0.299 81 V C -0.945 175.091 176.094 -0.097 0.000 1.034 81 V CA -0.438 61.816 62.300 -0.076 0.000 0.863 81 V CB 1.137 32.924 31.823 -0.061 0.000 0.999 81 V HN 0.746 nan 8.190 nan 0.000 0.423 82 L N 3.472 124.622 121.223 -0.122 0.000 2.379 82 L HA 0.496 4.836 4.340 0.001 0.000 0.269 82 L C -0.491 176.474 176.870 0.159 0.000 1.084 82 L CA 0.012 54.789 54.840 -0.104 0.000 0.802 82 L CB 0.957 42.877 42.059 -0.231 0.000 1.175 82 L HN 0.771 nan 8.230 nan 0.000 0.448 83 W N 2.810 124.098 121.300 -0.020 0.000 2.391 83 W HA 0.495 5.155 4.660 -0.000 0.000 0.311 83 W C -0.121 176.350 176.519 -0.081 0.000 1.087 83 W CA -0.327 57.037 57.345 0.031 0.000 1.209 83 W CB 1.082 30.573 29.460 0.050 0.000 1.273 83 W HN 0.365 nan 8.180 nan 0.000 0.482 84 L N 4.817 125.815 121.223 -0.375 0.000 2.577 84 L HA 0.557 4.898 4.340 0.001 0.000 0.225 84 L C 0.757 177.174 176.870 -0.756 0.000 1.053 84 L CA 0.660 55.291 54.840 -0.349 0.000 0.866 84 L CB -0.246 41.631 42.059 -0.302 0.000 1.132 84 L HN 0.478 nan 8.230 nan 0.000 0.486 85 A N -1.896 119.996 122.820 -1.546 0.000 2.581 85 A HA 0.617 4.938 4.320 0.001 0.000 0.290 85 A C -2.291 174.231 177.584 -1.770 0.000 1.119 85 A CA -0.670 50.496 52.037 -1.452 0.000 0.670 85 A CB 0.044 18.627 19.000 -0.694 0.000 1.280 85 A HN -0.164 nan 8.150 nan 0.000 0.425 86 P HA -0.098 nan 4.420 nan 0.000 0.219 86 P C 0.175 177.319 177.300 -0.261 0.000 1.146 86 P CA 1.999 64.987 63.100 -0.187 0.000 0.808 86 P CB 0.150 31.872 31.700 0.036 0.000 0.779 87 D N -1.979 118.143 120.400 -0.464 0.000 2.650 87 D HA 0.081 4.721 4.640 0.001 0.000 0.265 87 D C -0.208 175.674 176.300 -0.696 0.000 1.339 87 D CA -0.146 53.645 54.000 -0.350 0.000 0.816 87 D CB -0.259 40.473 40.800 -0.114 0.000 1.091 87 D HN 0.127 nan 8.370 nan 0.000 0.483 88 E N 0.242 119.659 120.200 -1.305 0.000 2.246 88 E HA 0.496 4.846 4.350 0.001 0.000 0.266 88 E C -1.569 174.174 176.600 -1.428 0.000 0.880 88 E CA -0.622 55.149 56.400 -1.049 0.000 0.762 88 E CB 1.242 30.563 29.700 -0.632 0.000 1.180 88 E HN -0.076 nan 8.360 nan 0.000 0.416 89 F N 2.451 122.281 119.950 -0.201 0.000 2.650 89 F HA 0.566 5.094 4.527 0.001 0.000 0.320 89 F C -0.943 174.791 175.800 -0.110 0.000 1.091 89 F CA -1.095 56.812 58.000 -0.155 0.000 0.962 89 F CB 1.335 40.261 39.000 -0.124 0.000 1.363 89 F HN 0.307 nan 8.300 nan 0.000 0.482 90 L N 1.888 123.167 121.223 0.093 0.000 2.457 90 L HA 0.825 5.165 4.340 0.001 0.000 0.266 90 L C -0.729 176.150 176.870 0.015 0.000 0.979 90 L CA -0.501 54.356 54.840 0.028 0.000 0.857 90 L CB 0.882 42.934 42.059 -0.012 0.000 1.213 90 L HN 0.733 nan 8.230 nan 0.000 0.418 91 A N 3.015 125.849 122.820 0.024 0.000 2.354 91 A HA 0.765 5.085 4.320 0.001 0.000 0.269 91 A C -0.022 177.578 177.584 0.027 0.000 1.109 91 A CA 0.013 52.055 52.037 0.009 0.000 0.800 91 A CB 0.746 19.748 19.000 0.003 0.000 1.045 91 A HN 0.701 nan 8.150 nan 0.000 0.489 92 T N 0.101 114.682 114.554 0.046 0.000 2.889 92 T HA 0.700 5.051 4.350 0.001 0.000 0.315 92 T C -0.716 174.061 174.700 0.129 0.000 1.291 92 T CA 0.257 62.414 62.100 0.094 0.000 1.028 92 T CB 1.135 70.081 68.868 0.130 0.000 1.235 92 T HN 2.052 nan 8.240 nan 0.000 0.491 93 S N 1.598 117.372 115.700 0.123 0.000 2.636 93 S HA 0.800 5.270 4.470 0.001 0.000 0.268 93 S C -0.251 174.409 174.600 0.100 0.000 1.159 93 S CA -0.483 57.785 58.200 0.113 0.000 0.815 93 S CB 0.658 63.907 63.200 0.081 0.000 1.130 93 S HN 1.423 nan 8.310 nan 0.000 0.471 94 A N 0.632 123.502 122.820 0.083 0.000 2.492 94 A HA 0.411 4.731 4.320 0.001 0.000 0.236 94 A C 0.480 178.110 177.584 0.078 0.000 1.078 94 A CA 0.149 52.232 52.037 0.076 0.000 0.773 94 A CB -0.607 18.427 19.000 0.057 0.000 1.023 94 A HN 0.991 nan 8.150 nan 0.000 0.504 95 E N 0.515 120.770 120.200 0.092 0.000 2.966 95 E HA -0.117 4.233 4.350 0.001 0.000 0.254 95 E C -0.415 176.217 176.600 0.054 0.000 0.923 95 E CA 0.530 56.981 56.400 0.084 0.000 0.960 95 E CB 0.070 29.825 29.700 0.092 0.000 0.901 95 E HN 0.550 nan 8.360 nan 0.000 0.525 96 N N 3.714 122.443 118.700 0.048 0.000 2.607 96 N HA 0.099 4.839 4.740 0.001 0.000 0.271 96 N C -0.293 175.232 175.510 0.026 0.000 1.142 96 N CA -0.349 52.721 53.050 0.033 0.000 0.810 96 N CB 1.190 39.697 38.487 0.034 0.000 1.306 96 N HN 0.328 nan 8.380 nan 0.000 0.536 97 T N 1.589 116.153 114.554 0.017 0.000 2.897 97 T HA -0.189 4.161 4.350 0.001 0.000 0.271 97 T C 1.270 175.976 174.700 0.010 0.000 1.084 97 T CA 1.894 64.000 62.100 0.011 0.000 1.123 97 T CB 0.145 69.014 68.868 0.001 0.000 0.865 97 T HN 0.746 nan 8.240 nan 0.000 0.496 98 E N 0.707 120.913 120.200 0.010 0.000 2.276 98 E HA 0.105 4.455 4.350 0.001 0.000 0.193 98 E C 2.032 178.638 176.600 0.009 0.000 0.983 98 E CA -0.021 56.383 56.400 0.008 0.000 0.861 98 E CB -0.591 29.113 29.700 0.006 0.000 0.817 98 E HN 0.209 nan 8.360 nan 0.000 0.485 99 L N 2.077 123.308 121.223 0.013 0.000 2.034 99 L HA -0.173 4.168 4.340 0.001 0.000 0.217 99 L C 2.282 179.158 176.870 0.010 0.000 1.077 99 L CA 2.622 57.469 54.840 0.013 0.000 0.769 99 L CB -1.115 40.956 42.059 0.021 0.000 0.890 99 L HN 0.313 nan 8.230 nan 0.000 0.435 100 G N -1.490 107.319 108.800 0.014 0.000 2.491 100 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 100 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 100 G C 1.522 176.426 174.900 0.007 0.000 1.180 100 G CA 0.749 45.856 45.100 0.012 0.000 0.774 100 G HN 0.638 nan 8.290 nan 0.000 0.562 101 G N 0.020 108.824 108.800 0.006 0.000 2.422 101 G HA2 -0.102 3.858 3.960 0.001 0.000 0.218 101 G HA3 -0.102 3.858 3.960 0.001 0.000 0.218 101 G C 1.770 176.670 174.900 0.001 0.000 1.146 101 G CA 1.127 46.229 45.100 0.003 0.000 0.769 101 G HN 0.347 nan 8.290 nan 0.000 0.547 102 V N 0.804 120.718 119.914 0.000 0.000 2.343 102 V HA -0.102 4.019 4.120 0.001 0.000 0.247 102 V C 2.887 178.977 176.094 -0.007 0.000 1.051 102 V CA 1.413 63.711 62.300 -0.003 0.000 1.036 102 V CB -0.300 31.521 31.823 -0.003 0.000 0.654 102 V HN 0.354 nan 8.190 nan 0.000 0.451 103 L N 0.485 121.704 121.223 -0.006 0.000 2.072 103 L HA -0.104 4.237 4.340 0.001 0.000 0.205 103 L C 2.688 179.554 176.870 -0.007 0.000 1.079 103 L CA 1.671 56.505 54.840 -0.012 0.000 0.752 103 L CB -0.750 41.303 42.059 -0.011 0.000 0.906 103 L HN 0.516 nan 8.230 nan 0.000 0.436 104 S N 0.189 115.888 115.700 -0.002 0.000 2.423 104 S HA -0.106 4.365 4.470 0.001 0.000 0.231 104 S C 2.132 176.731 174.600 -0.001 0.000 1.014 104 S CA 0.761 58.961 58.200 0.000 0.000 0.965 104 S CB -0.370 62.831 63.200 0.003 0.000 0.785 104 S HN 0.349 nan 8.310 nan 0.000 0.495 105 A N 2.102 124.920 122.820 -0.002 0.000 1.898 105 A HA 0.389 4.709 4.320 0.001 0.000 0.216 105 A C 2.511 180.093 177.584 -0.004 0.000 1.181 105 A CA 1.456 53.492 52.037 -0.002 0.000 0.620 105 A CB -1.381 17.617 19.000 -0.003 0.000 0.819 105 A HN 0.787 nan 8.150 nan 0.000 0.442 106 A N -0.528 122.288 122.820 -0.008 0.000 1.972 106 A HA -0.019 4.301 4.320 0.001 0.000 0.219 106 A C 2.103 179.682 177.584 -0.008 0.000 1.169 106 A CA 1.671 53.701 52.037 -0.011 0.000 0.635 106 A CB -0.523 18.464 19.000 -0.021 0.000 0.810 106 A HN 0.677 nan 8.150 nan 0.000 0.446 107 L N -0.943 120.276 121.223 -0.005 0.000 2.093 107 L HA 0.199 4.540 4.340 0.001 0.000 0.208 107 L C 1.683 178.555 176.870 0.004 0.000 1.085 107 L CA 1.762 56.603 54.840 0.001 0.000 0.755 107 L CB -1.003 41.058 42.059 0.004 0.000 0.904 107 L HN 0.708 nan 8.230 nan 0.000 0.435 108 G N 0.101 108.902 108.800 0.002 0.000 2.611 108 G HA2 -0.428 3.532 3.960 0.001 0.000 0.301 108 G HA3 -0.428 3.532 3.960 0.001 0.000 0.301 108 G C 0.332 175.234 174.900 0.004 0.000 1.233 108 G CA 0.478 45.579 45.100 0.003 0.000 0.993 108 G HN 0.639 nan 8.290 nan 0.000 0.553 109 D N 1.340 121.743 120.400 0.005 0.000 2.427 109 D HA 0.533 5.173 4.640 0.001 0.000 0.224 109 D C 0.953 177.257 176.300 0.007 0.000 1.157 109 D CA 0.707 54.711 54.000 0.005 0.000 0.828 109 D CB -0.162 40.640 40.800 0.004 0.000 0.974 109 D HN 0.921 nan 8.370 nan 0.000 0.498 110 A N 1.280 124.106 122.820 0.009 0.000 2.304 110 A HA 0.530 4.851 4.320 0.001 0.000 0.271 110 A C -2.302 175.290 177.584 0.014 0.000 1.091 110 A CA -1.102 50.943 52.037 0.013 0.000 0.812 110 A CB -0.047 18.963 19.000 0.017 0.000 1.056 110 A HN 0.008 nan 8.150 nan 0.000 0.489 111 P HA 0.478 nan 4.420 nan 0.000 0.269 111 P C 0.541 177.853 177.300 0.020 0.000 1.209 111 P CA 1.310 64.419 63.100 0.014 0.000 0.776 111 P CB 0.813 32.521 31.700 0.014 0.000 0.876 112 G N 0.607 109.417 108.800 0.015 0.000 2.270 112 G HA2 0.254 4.214 3.960 0.001 0.000 0.268 112 G HA3 0.254 4.214 3.960 0.001 0.000 0.268 112 G C -1.946 172.961 174.900 0.011 0.000 1.312 112 G CA -0.601 44.511 45.100 0.019 0.000 1.050 112 G HN 0.690 nan 8.290 nan 0.000 0.474 113 Q N -1.524 118.284 119.800 0.013 0.000 2.545 113 Q HA 0.559 4.899 4.340 0.001 0.000 0.273 113 Q C -1.991 174.015 176.000 0.011 0.000 0.975 113 Q CA -0.760 55.047 55.803 0.007 0.000 0.876 113 Q CB 2.505 31.241 28.738 -0.003 0.000 1.472 113 Q HN 0.999 nan 8.270 nan 0.000 0.389 114 V N 2.920 122.839 119.914 0.008 0.000 2.525 114 V HA 0.665 4.786 4.120 0.001 0.000 0.299 114 V C -0.986 175.113 176.094 0.008 0.000 1.034 114 V CA -0.564 61.742 62.300 0.010 0.000 0.863 114 V CB 1.875 33.703 31.823 0.008 0.000 0.999 114 V HN 0.578 nan 8.190 nan 0.000 0.423 115 V N 3.037 122.957 119.914 0.010 0.000 2.623 115 V HA 0.404 4.525 4.120 0.001 0.000 0.304 115 V C -0.735 175.369 176.094 0.016 0.000 1.054 115 V CA -0.702 61.605 62.300 0.011 0.000 0.882 115 V CB 2.251 34.078 31.823 0.007 0.000 1.002 115 V HN 0.891 nan 8.190 nan 0.000 0.424 116 D N 4.344 124.755 120.400 0.019 0.000 2.358 116 D HA 0.248 4.889 4.640 0.001 0.000 0.258 116 D C 0.097 176.417 176.300 0.032 0.000 1.223 116 D CA 0.258 54.274 54.000 0.027 0.000 0.886 116 D CB 1.017 41.833 40.800 0.027 0.000 1.120 116 D HN 0.507 nan 8.370 nan 0.000 0.482 117 L N 3.287 124.532 121.223 0.037 0.000 3.209 117 L HA 0.123 4.464 4.340 0.001 0.000 0.279 117 L C 1.661 178.565 176.870 0.058 0.000 1.301 117 L CA -0.267 54.598 54.840 0.042 0.000 1.004 117 L CB 0.285 42.364 42.059 0.034 0.000 1.402 117 L HN 0.234 nan 8.230 nan 0.000 0.577 118 S N 0.911 116.651 115.700 0.066 0.000 2.419 118 S HA -0.149 4.322 4.470 0.001 0.000 0.235 118 S C 1.942 176.603 174.600 0.102 0.000 1.019 118 S CA 1.463 59.715 58.200 0.088 0.000 0.982 118 S CB 0.108 63.367 63.200 0.097 0.000 0.789 118 S HN 0.589 nan 8.310 nan 0.000 0.490 119 A N 0.949 123.826 122.820 0.094 0.000 2.308 119 A HA 0.248 4.568 4.320 0.001 0.000 0.217 119 A C 1.675 179.311 177.584 0.086 0.000 1.216 119 A CA 0.220 52.318 52.037 0.102 0.000 0.864 119 A CB -0.393 18.668 19.000 0.101 0.000 0.902 119 A HN 0.438 nan 8.150 nan 0.000 0.499 120 N N 0.038 118.784 118.700 0.076 0.000 2.244 120 N HA -0.047 4.693 4.740 0.001 0.000 0.183 120 N C 0.592 176.152 175.510 0.084 0.000 1.016 120 N CA 0.972 54.066 53.050 0.072 0.000 0.866 120 N CB 0.041 38.563 38.487 0.057 0.000 0.980 120 N HN 0.443 nan 8.380 nan 0.000 0.430 121 R N -0.700 119.849 120.500 0.081 0.000 2.795 121 R HA 0.387 4.728 4.340 0.001 0.000 0.275 121 R C -0.733 175.615 176.300 0.080 0.000 0.981 121 R CA -0.782 55.370 56.100 0.086 0.000 0.917 121 R CB 1.944 32.290 30.300 0.076 0.000 1.202 121 R HN 0.115 nan 8.270 nan 0.000 0.469 122 S N 0.061 115.809 115.700 0.080 0.000 2.693 122 S HA 0.605 5.075 4.470 0.001 0.000 0.276 122 S C -0.229 174.408 174.600 0.061 0.000 1.192 122 S CA -0.698 57.536 58.200 0.056 0.000 0.994 122 S CB 1.618 64.852 63.200 0.056 0.000 1.012 122 S HN 0.222 nan 8.310 nan 0.000 0.550 123 V N 1.772 121.709 119.914 0.039 0.000 2.409 123 V HA 0.404 4.524 4.120 0.001 0.000 0.290 123 V C -0.829 175.284 176.094 0.032 0.000 1.017 123 V CA -0.539 61.795 62.300 0.058 0.000 0.841 123 V CB 0.909 32.770 31.823 0.064 0.000 1.003 123 V HN 0.797 nan 8.190 nan 0.000 0.426 124 L N 4.306 125.559 121.223 0.049 0.000 2.305 124 L HA 0.604 4.944 4.340 0.001 0.000 0.284 124 L C 0.079 176.977 176.870 0.046 0.000 1.013 124 L CA -0.286 54.575 54.840 0.035 0.000 0.819 124 L CB 1.892 43.976 42.059 0.043 0.000 1.227 124 L HN 0.624 nan 8.230 nan 0.000 0.417 125 E N 3.479 123.693 120.200 0.024 0.000 2.156 125 E HA 0.398 4.749 4.350 0.001 0.000 0.279 125 E C -1.529 175.091 176.600 0.033 0.000 0.965 125 E CA -0.865 55.550 56.400 0.026 0.000 0.789 125 E CB 1.821 31.515 29.700 -0.010 0.000 1.098 125 E HN 0.332 nan 8.360 nan 0.000 0.397 126 L N 4.681 125.945 121.223 0.068 0.000 2.305 126 L HA 0.427 4.767 4.340 0.001 0.000 0.284 126 L C -0.743 176.180 176.870 0.087 0.000 1.013 126 L CA -0.102 54.771 54.840 0.055 0.000 0.819 126 L CB 1.618 43.699 42.059 0.037 0.000 1.227 126 L HN 0.599 nan 8.230 nan 0.000 0.417 127 T N 1.323 115.899 114.554 0.037 0.000 2.907 127 T HA 0.991 5.341 4.350 0.001 0.000 0.292 127 T C -0.096 174.605 174.700 0.002 0.000 1.043 127 T CA -0.406 61.715 62.100 0.035 0.000 1.003 127 T CB 1.794 70.662 68.868 0.000 0.000 1.084 127 T HN 1.277 nan 8.240 nan 0.000 0.483 128 G N 2.055 110.858 108.800 0.005 0.000 2.428 128 G HA2 0.165 4.125 3.960 0.001 0.000 0.681 128 G HA3 0.165 4.125 3.960 0.001 0.000 0.681 128 G C -2.470 172.407 174.900 -0.039 0.000 1.340 128 G CA -0.350 44.732 45.100 -0.030 0.000 0.915 128 G HN 0.584 nan 8.290 nan 0.000 0.645 129 P HA 0.007 nan 4.420 nan 0.000 0.220 129 P C 0.599 177.817 177.300 -0.136 0.000 1.148 129 P CA 1.430 64.492 63.100 -0.063 0.000 0.803 129 P CB 0.179 31.849 31.700 -0.050 0.000 0.782 130 D N -0.565 119.693 120.400 -0.237 0.000 2.340 130 D HA 0.137 4.778 4.640 0.001 0.000 0.220 130 D C 1.934 177.933 176.300 -0.501 0.000 1.039 130 D CA 0.278 53.986 54.000 -0.486 0.000 0.866 130 D CB -0.248 40.058 40.800 -0.824 0.000 0.913 130 D HN 0.081 nan 8.370 nan 0.000 0.523 131 A N 1.786 124.432 122.820 -0.290 0.000 1.908 131 A HA -0.128 4.193 4.320 0.001 0.000 0.218 131 A C -0.214 177.119 177.584 -0.417 0.000 1.181 131 A CA 1.209 53.075 52.037 -0.285 0.000 0.627 131 A CB -1.307 17.616 19.000 -0.127 0.000 0.818 131 A HN 0.177 nan 8.150 nan 0.000 0.445 132 P HA -0.078 nan 4.420 nan 0.000 0.218 132 P C 1.265 178.402 177.300 -0.271 0.000 1.149 132 P CA 0.712 63.549 63.100 -0.438 0.000 0.817 132 P CB -0.107 31.442 31.700 -0.252 0.000 0.785 133 L N -1.795 119.283 121.223 -0.242 0.000 2.291 133 L HA -0.071 4.269 4.340 0.001 0.000 0.214 133 L C 2.170 179.040 176.870 -0.001 0.000 1.120 133 L CA 0.882 55.663 54.840 -0.098 0.000 0.799 133 L CB -0.744 41.237 42.059 -0.129 0.000 0.925 133 L HN -0.102 nan 8.230 nan 0.000 0.446 134 V N 0.103 119.933 119.914 -0.140 0.000 2.302 134 V HA -0.198 3.922 4.120 0.001 0.000 0.243 134 V C 2.337 178.500 176.094 0.115 0.000 1.036 134 V CA 1.280 63.594 62.300 0.023 0.000 1.020 134 V CB -0.158 31.630 31.823 -0.057 0.000 0.657 134 V HN 0.302 nan 8.190 nan 0.000 0.453 135 L N 0.651 121.840 121.223 -0.057 0.000 2.131 135 L HA -0.167 4.173 4.340 0.001 0.000 0.210 135 L C 2.668 179.522 176.870 -0.026 0.000 1.092 135 L CA 1.772 56.566 54.840 -0.077 0.000 0.759 135 L CB -0.682 41.138 42.059 -0.399 0.000 0.903 135 L HN 0.435 nan 8.230 nan 0.000 0.435 136 R N 0.628 121.106 120.500 -0.036 0.000 2.328 136 R HA -0.127 4.213 4.340 0.001 0.000 0.207 136 R C 1.557 177.915 176.300 0.095 0.000 1.056 136 R CA 0.884 56.987 56.100 0.006 0.000 1.016 136 R CB -0.377 29.925 30.300 0.002 0.000 0.872 136 R HN 0.281 nan 8.270 nan 0.000 0.471 137 K N 0.781 121.312 120.400 0.217 0.000 2.525 137 K HA 0.021 4.341 4.320 0.001 0.000 0.192 137 K C 0.857 177.676 176.600 0.366 0.000 1.029 137 K CA 1.028 57.499 56.287 0.308 0.000 1.029 137 K CB 0.440 33.145 32.500 0.341 0.000 0.814 137 K HN 0.449 nan 8.250 nan 0.000 0.503 138 S N -2.123 113.666 115.700 0.148 0.000 2.391 138 S HA 0.023 4.494 4.470 0.001 0.000 0.275 138 S C 0.186 174.701 174.600 -0.142 0.000 1.032 138 S CA -0.683 57.467 58.200 -0.083 0.000 1.421 138 S CB -0.101 62.761 63.200 -0.563 0.000 1.176 138 S HN 0.209 nan 8.310 nan 0.000 0.615 139 C N 5.602 124.834 119.300 -0.114 0.000 2.499 139 C HA 0.655 5.115 4.460 0.001 0.000 0.386 139 C C -0.817 174.152 174.990 -0.034 0.000 1.293 139 C CA -1.381 57.579 59.018 -0.097 0.000 1.884 139 C CB 1.004 28.675 27.740 -0.115 0.000 2.509 139 C HN 0.512 nan 8.230 nan 0.000 0.566 140 P HA 0.109 nan 4.420 nan 0.000 0.240 140 P C 0.388 177.714 177.300 0.042 0.000 1.190 140 P CA 0.474 63.582 63.100 0.012 0.000 0.781 140 P CB 0.073 31.776 31.700 0.006 0.000 0.931 141 A N 0.922 123.782 122.820 0.067 0.000 2.366 141 A HA 0.164 4.484 4.320 0.001 0.000 0.249 141 A C 0.098 177.769 177.584 0.145 0.000 1.084 141 A CA -0.170 51.946 52.037 0.132 0.000 0.794 141 A CB -0.266 18.871 19.000 0.229 0.000 1.034 141 A HN -0.019 nan 8.150 nan 0.000 0.491 142 D N 1.122 121.633 120.400 0.186 0.000 2.336 142 D HA 0.282 4.922 4.640 0.001 0.000 0.249 142 D C 0.400 176.889 176.300 0.315 0.000 1.213 142 D CA 0.090 54.206 54.000 0.193 0.000 0.870 142 D CB 0.265 41.161 40.800 0.159 0.000 1.076 142 D HN 0.376 nan 8.370 nan 0.000 0.483 143 L N 3.397 124.750 121.223 0.218 0.000 2.628 143 L HA 0.100 4.440 4.340 0.001 0.000 0.229 143 L C 1.285 178.309 176.870 0.257 0.000 1.137 143 L CA -0.367 54.586 54.840 0.188 0.000 0.909 143 L CB -0.311 41.639 42.059 -0.182 0.000 1.137 143 L HN 0.462 nan 8.230 nan 0.000 0.470 144 H N 2.381 121.557 119.070 0.176 0.000 2.871 144 H HA 0.024 4.580 4.556 0.001 0.000 0.355 144 H C -1.686 173.762 175.328 0.200 0.000 1.092 144 H CA -0.994 55.144 56.048 0.150 0.000 1.420 144 H CB 1.692 31.517 29.762 0.106 0.000 1.400 144 H HN -0.129 nan 8.280 nan 0.000 0.604 145 P HA -0.124 nan 4.420 nan 0.000 0.217 145 P C 1.222 178.668 177.300 0.243 0.000 1.148 145 P CA 1.604 64.765 63.100 0.100 0.000 0.828 145 P CB 0.146 31.813 31.700 -0.054 0.000 0.783 146 R N -1.121 119.659 120.500 0.466 0.000 2.189 146 R HA 0.087 4.427 4.340 0.001 0.000 0.218 146 R C 1.951 178.365 176.300 0.190 0.000 1.074 146 R CA 1.295 57.561 56.100 0.277 0.000 0.991 146 R CB -0.403 30.017 30.300 0.201 0.000 0.883 146 R HN 0.181 nan 8.270 nan 0.000 0.457 147 A N -0.536 122.433 122.820 0.248 0.000 2.167 147 A HA 0.161 4.481 4.320 0.001 0.000 0.208 147 A C 0.403 178.107 177.584 0.200 0.000 1.198 147 A CA -0.077 52.068 52.037 0.180 0.000 0.863 147 A CB 0.481 19.590 19.000 0.182 0.000 0.904 147 A HN 0.207 nan 8.150 nan 0.000 0.484 148 F N 1.012 121.051 119.950 0.148 0.000 2.552 148 F HA 0.614 5.141 4.527 0.000 0.000 0.369 148 F C 0.406 176.252 175.800 0.076 0.000 1.112 148 F CA -1.040 57.049 58.000 0.147 0.000 1.129 148 F CB 0.725 39.897 39.000 0.288 0.000 1.360 148 F HN 0.211 nan 8.300 nan 0.000 0.473 149 A N 3.412 126.343 122.820 0.186 0.000 2.366 149 A HA 0.509 4.830 4.320 0.001 0.000 0.249 149 A C -0.258 177.386 177.584 0.100 0.000 1.084 149 A CA -0.465 51.639 52.037 0.112 0.000 0.794 149 A CB 0.471 19.491 19.000 0.034 0.000 1.034 149 A HN 0.458 nan 8.150 nan 0.000 0.491 150 V N 2.214 122.138 119.914 0.016 0.000 2.673 150 V HA 0.046 4.166 4.120 0.001 0.000 0.303 150 V C 1.020 177.132 176.094 0.029 0.000 1.046 150 V CA 1.430 63.705 62.300 -0.043 0.000 1.126 150 V CB -0.021 31.761 31.823 -0.068 0.000 0.934 150 V HN 1.163 nan 8.190 nan 0.000 0.487 151 N N 2.310 121.061 118.700 0.084 0.000 2.815 151 N HA -0.151 4.590 4.740 0.001 0.000 0.248 151 N C -0.268 175.378 175.510 0.227 0.000 1.110 151 N CA 0.760 53.959 53.050 0.249 0.000 0.699 151 N CB -0.491 38.101 38.487 0.175 0.000 1.040 151 N HN 0.763 nan 8.380 nan 0.000 0.555 152 Q N -0.214 119.722 119.800 0.227 0.000 2.301 152 Q HA 0.851 5.191 4.340 0.001 0.000 0.267 152 Q C -0.677 175.457 176.000 0.224 0.000 1.035 152 Q CA -0.310 55.513 55.803 0.033 0.000 0.856 152 Q CB 2.121 30.681 28.738 -0.297 0.000 1.337 152 Q HN 0.371 nan 8.270 nan 0.000 0.450 153 A N 2.177 125.017 122.820 0.034 0.000 2.547 153 A HA 0.805 5.125 4.320 0.001 0.000 0.297 153 A C -0.979 176.661 177.584 0.094 0.000 1.056 153 A CA -0.641 51.498 52.037 0.170 0.000 0.688 153 A CB 1.144 20.063 19.000 -0.136 0.000 1.282 153 A HN 0.678 nan 8.150 nan 0.000 0.400 154 I N -1.100 119.603 120.570 0.222 0.000 3.074 154 I HA 0.808 4.978 4.170 0.001 0.000 0.310 154 I C -1.014 175.201 176.117 0.162 0.000 1.153 154 I CA -1.369 60.028 61.300 0.161 0.000 0.993 154 I CB 2.087 40.177 38.000 0.150 0.000 1.237 154 I HN 0.258 nan 8.210 nan 0.000 0.443 155 V N 2.424 122.413 119.914 0.125 0.000 2.432 155 V HA 0.526 4.646 4.120 0.001 0.000 0.271 155 V C 0.309 176.447 176.094 0.074 0.000 1.046 155 V CA 0.340 62.687 62.300 0.079 0.000 0.945 155 V CB 0.542 32.395 31.823 0.049 0.000 0.992 155 V HN 0.997 nan 8.190 nan 0.000 0.471 156 T N 2.793 117.378 114.554 0.052 0.000 2.626 156 T HA 0.498 4.848 4.350 0.001 0.000 0.285 156 T C -1.058 173.630 174.700 -0.020 0.000 1.194 156 T CA 0.053 62.175 62.100 0.036 0.000 1.112 156 T CB 1.809 70.730 68.868 0.089 0.000 1.714 156 T HN 0.686 nan 8.240 nan 0.000 0.457 157 S N 0.301 115.974 115.700 -0.045 0.000 2.571 157 S HA 0.768 5.238 4.470 0.001 0.000 0.284 157 S C -1.767 172.736 174.600 -0.162 0.000 1.128 157 S CA -0.413 57.722 58.200 -0.108 0.000 0.970 157 S CB 1.230 64.365 63.200 -0.108 0.000 1.039 157 S HN 0.637 nan 8.310 nan 0.000 0.485 158 V N 3.296 123.074 119.914 -0.226 0.000 2.888 158 V HA 0.808 4.928 4.120 0.001 0.000 0.309 158 V C 0.586 176.380 176.094 -0.501 0.000 1.114 158 V CA -0.094 61.983 62.300 -0.372 0.000 0.940 158 V CB 1.233 32.909 31.823 -0.245 0.000 1.021 158 V HN 1.824 nan 8.190 nan 0.000 0.426 159 A N 3.944 126.137 122.820 -1.045 0.000 2.872 159 A HA -0.256 4.064 4.320 0.001 0.000 0.273 159 A C 0.788 178.149 177.584 -0.371 0.000 1.442 159 A CA 1.411 52.785 52.037 -1.104 0.000 0.801 159 A CB -2.338 16.428 19.000 -0.389 0.000 1.031 159 A HN 1.780 nan 8.150 nan 0.000 0.582 160 N N -2.822 115.664 118.700 -0.356 0.000 2.800 160 N HA -0.234 4.506 4.740 0.001 0.000 0.250 160 N C -0.042 175.373 175.510 -0.157 0.000 1.078 160 N CA 1.462 54.411 53.050 -0.168 0.000 0.804 160 N CB -1.521 36.932 38.487 -0.057 0.000 1.135 160 N HN 1.724 nan 8.380 nan 0.000 0.565 161 I N -5.415 115.033 120.570 -0.205 0.000 3.042 161 I HA 0.750 4.921 4.170 0.001 0.000 0.310 161 I C -2.886 173.064 176.117 -0.279 0.000 1.117 161 I CA -2.696 58.430 61.300 -0.289 0.000 1.003 161 I CB 2.057 39.817 38.000 -0.401 0.000 1.228 161 I HN -0.364 nan 8.210 nan 0.000 0.443 162 P HA 0.294 nan 4.420 nan 0.000 0.271 162 P C -0.832 176.356 177.300 -0.187 0.000 1.220 162 P CA -0.152 62.812 63.100 -0.226 0.000 0.768 162 P CB 0.951 32.515 31.700 -0.227 0.000 0.848 163 V N 1.378 121.234 119.914 -0.097 0.000 3.206 163 V HA 0.557 4.677 4.120 0.001 0.000 0.305 163 V C -1.333 174.772 176.094 0.019 0.000 1.257 163 V CA -1.149 61.128 62.300 -0.038 0.000 1.057 163 V CB 1.917 33.728 31.823 -0.021 0.000 1.075 163 V HN 0.165 nan 8.190 nan 0.000 0.443 164 L N 2.171 123.432 121.223 0.062 0.000 2.295 164 L HA 0.654 4.994 4.340 0.001 0.000 0.285 164 L C -0.906 176.072 176.870 0.180 0.000 1.035 164 L CA -0.596 54.308 54.840 0.106 0.000 0.806 164 L CB 1.604 43.718 42.059 0.092 0.000 1.214 164 L HN 0.647 nan 8.230 nan 0.000 0.426 165 L N 3.747 125.121 121.223 0.252 0.000 2.325 165 L HA 0.572 4.912 4.340 0.001 0.000 0.281 165 L C -1.508 175.688 176.870 0.543 0.000 1.004 165 L CA -0.036 55.015 54.840 0.352 0.000 0.823 165 L CB 1.595 43.832 42.059 0.298 0.000 1.236 165 L HN 0.546 nan 8.230 nan 0.000 0.415 166 W N 6.483 127.956 121.300 0.288 0.000 2.619 166 W HA 0.486 5.147 4.660 0.001 0.000 0.327 166 W C -0.856 175.703 176.519 0.066 0.000 1.027 166 W CA -1.217 56.264 57.345 0.226 0.000 1.233 166 W CB 1.173 30.715 29.460 0.136 0.000 1.370 166 W HN 0.616 nan 8.180 nan 0.000 0.453 167 R N 3.839 124.446 120.500 0.178 0.000 2.248 167 R HA 0.177 4.518 4.340 0.001 0.000 0.337 167 R C 1.111 177.143 176.300 -0.446 0.000 1.106 167 R CA 0.769 56.467 56.100 -0.671 0.000 0.959 167 R CB 0.640 30.305 30.300 -1.059 0.000 1.075 167 R HN 0.623 nan 8.270 nan 0.000 0.480 168 T N 0.037 114.194 114.554 -0.662 0.000 3.054 168 T HA 0.218 4.568 4.350 0.001 0.000 0.259 168 T C 0.848 175.309 174.700 -0.398 0.000 1.092 168 T CA 0.411 62.089 62.100 -0.703 0.000 1.121 168 T CB 0.533 68.868 68.868 -0.889 0.000 0.912 168 T HN 0.525 nan 8.240 nan 0.000 0.489 169 G N 0.024 108.596 108.800 -0.380 0.000 2.727 169 G HA2 0.472 4.432 3.960 0.001 0.000 0.289 169 G HA3 0.472 4.432 3.960 0.001 0.000 0.289 169 G C -0.016 174.728 174.900 -0.261 0.000 1.418 169 G CA -0.294 44.652 45.100 -0.257 0.000 0.818 169 G HN -0.054 nan 8.290 nan 0.000 0.486 170 E N -0.431 119.673 120.200 -0.161 0.000 2.086 170 E HA -0.164 4.187 4.350 0.001 0.000 0.200 170 E C 1.636 178.172 176.600 -0.106 0.000 1.012 170 E CA 2.006 58.336 56.400 -0.117 0.000 0.812 170 E CB 0.081 29.739 29.700 -0.069 0.000 0.743 170 E HN 0.502 nan 8.360 nan 0.000 0.453 171 Q N -1.285 118.460 119.800 -0.090 0.000 2.089 171 Q HA 0.475 4.815 4.340 0.001 0.000 0.248 171 Q C -1.203 174.804 176.000 0.012 0.000 0.828 171 Q CA 0.041 55.844 55.803 -0.001 0.000 1.102 171 Q CB 1.705 30.447 28.738 0.007 0.000 1.221 171 Q HN 0.156 nan 8.270 nan 0.000 0.455 172 A N 0.591 123.321 122.820 -0.150 0.000 2.330 172 A HA 0.698 5.018 4.320 0.001 0.000 0.313 172 A C -1.758 175.667 177.584 -0.265 0.000 1.124 172 A CA -0.365 51.598 52.037 -0.125 0.000 0.774 172 A CB 0.673 19.566 19.000 -0.178 0.000 1.198 172 A HN 0.309 nan 8.150 nan 0.000 0.465 173 W N 1.278 122.503 121.300 -0.126 0.000 2.785 173 W HA 0.656 5.316 4.660 0.000 0.000 0.333 173 W C 0.190 176.664 176.519 -0.074 0.000 1.062 173 W CA -0.423 56.857 57.345 -0.107 0.000 1.233 173 W CB 1.730 31.127 29.460 -0.106 0.000 1.413 173 W HN 0.590 nan 8.180 nan 0.000 0.489 174 R N 2.926 123.542 120.500 0.193 0.000 2.393 174 R HA 0.651 4.992 4.340 0.001 0.000 0.310 174 R C -0.805 175.640 176.300 0.242 0.000 0.968 174 R CA -0.884 55.318 56.100 0.169 0.000 0.867 174 R CB 1.497 31.886 30.300 0.148 0.000 1.124 174 R HN 0.446 nan 8.270 nan 0.000 0.450 175 I N 3.912 124.584 120.570 0.170 0.000 2.362 175 I HA 0.325 4.495 4.170 0.001 0.000 0.289 175 I C -0.070 176.119 176.117 0.120 0.000 0.994 175 I CA -0.406 60.976 61.300 0.137 0.000 1.158 175 I CB 1.646 39.701 38.000 0.092 0.000 1.315 175 I HN 0.456 nan 8.210 nan 0.000 0.451 176 M N 8.636 128.306 119.600 0.117 0.000 2.182 176 M HA 0.339 4.819 4.480 0.001 0.000 0.285 176 M C -2.627 173.710 176.300 0.061 0.000 0.956 176 M CA -1.536 53.824 55.300 0.100 0.000 0.878 176 M CB 1.145 33.820 32.600 0.125 0.000 1.373 176 M HN 0.209 nan 8.290 nan 0.000 0.393 177 P HA 0.302 nan 4.420 nan 0.000 0.281 177 P C -0.738 176.611 177.300 0.081 0.000 1.264 177 P CA -0.541 62.573 63.100 0.024 0.000 0.824 177 P CB 0.973 32.707 31.700 0.057 0.000 1.092 178 R N 0.239 120.796 120.500 0.095 0.000 2.643 178 R HA 0.188 4.528 4.340 0.001 0.000 0.270 178 R C 1.716 178.179 176.300 0.272 0.000 1.061 178 R CA 0.104 56.321 56.100 0.195 0.000 1.107 178 R CB 0.132 30.587 30.300 0.259 0.000 0.999 178 R HN 0.531 nan 8.270 nan 0.000 0.460 179 A N 1.903 124.831 122.820 0.180 0.000 1.927 179 A HA -0.256 4.064 4.320 0.001 0.000 0.220 179 A C 2.112 179.776 177.584 0.132 0.000 1.185 179 A CA 2.378 54.500 52.037 0.142 0.000 0.639 179 A CB -0.680 18.381 19.000 0.102 0.000 0.820 179 A HN 0.861 nan 8.150 nan 0.000 0.451 180 S N -1.371 114.382 115.700 0.089 0.000 2.447 180 S HA -0.056 4.414 4.470 0.001 0.000 0.233 180 S C 1.320 175.867 174.600 -0.088 0.000 1.006 180 S CA 1.161 59.329 58.200 -0.052 0.000 0.957 180 S CB -0.702 62.378 63.200 -0.200 0.000 0.773 180 S HN 0.423 nan 8.310 nan 0.000 0.507 181 F N 2.132 122.115 119.950 0.055 0.000 2.797 181 F HA 0.223 4.750 4.527 0.001 0.000 0.302 181 F C 2.382 178.248 175.800 0.111 0.000 1.130 181 F CA 0.210 58.254 58.000 0.074 0.000 1.387 181 F CB -0.668 38.355 39.000 0.038 0.000 1.107 181 F HN 0.137 nan 8.300 nan 0.000 0.577 182 T N -0.287 114.408 114.554 0.234 0.000 2.652 182 T HA -0.280 4.070 4.350 0.001 0.000 0.267 182 T C 1.927 176.687 174.700 0.100 0.000 1.039 182 T CA 1.876 64.068 62.100 0.153 0.000 1.153 182 T CB -0.232 68.702 68.868 0.110 0.000 0.863 182 T HN 0.378 nan 8.240 nan 0.000 0.428 183 E N 0.079 120.337 120.200 0.096 0.000 2.085 183 E HA -0.250 4.100 4.350 0.001 0.000 0.194 183 E C 2.187 178.790 176.600 0.004 0.000 0.994 183 E CA 1.083 57.470 56.400 -0.021 0.000 0.801 183 E CB -0.170 29.590 29.700 0.101 0.000 0.743 183 E HN 0.600 nan 8.360 nan 0.000 0.453 184 H N -0.136 119.009 119.070 0.125 0.000 2.352 184 H HA -0.096 4.460 4.556 0.001 0.000 0.299 184 H C 1.735 177.192 175.328 0.215 0.000 1.097 184 H CA 2.003 58.180 56.048 0.214 0.000 1.311 184 H CB -0.017 29.885 29.762 0.235 0.000 1.377 184 H HN 0.192 nan 8.280 nan 0.000 0.504 185 T N 0.641 115.338 114.554 0.239 0.000 2.777 185 T HA -0.069 4.281 4.350 0.001 0.000 0.266 185 T C 2.389 177.165 174.700 0.127 0.000 1.040 185 T CA 1.124 63.340 62.100 0.192 0.000 1.141 185 T CB -0.398 68.580 68.868 0.184 0.000 0.868 185 T HN 0.119 nan 8.240 nan 0.000 0.444 186 V N 1.216 121.137 119.914 0.012 0.000 2.295 186 V HA -0.229 3.891 4.120 0.001 0.000 0.246 186 V C 2.222 178.293 176.094 -0.039 0.000 1.049 186 V CA 1.801 64.065 62.300 -0.061 0.000 1.024 186 V CB -0.695 31.003 31.823 -0.209 0.000 0.648 186 V HN 0.641 nan 8.190 nan 0.000 0.447 187 H N -2.569 116.503 119.070 0.005 0.000 2.387 187 H HA -0.255 4.301 4.556 0.000 0.000 0.299 187 H C 2.013 177.306 175.328 -0.057 0.000 1.090 187 H CA 1.970 57.997 56.048 -0.036 0.000 1.332 187 H CB -0.126 29.611 29.762 -0.042 0.000 1.386 187 H HN 0.596 nan 8.280 nan 0.000 0.516 188 W N 1.359 122.615 121.300 -0.073 0.000 2.355 188 W HA -0.160 4.500 4.660 0.001 0.000 0.309 188 W C 1.696 178.195 176.519 -0.033 0.000 1.206 188 W CA 1.257 58.547 57.345 -0.092 0.000 1.284 188 W CB -0.389 28.982 29.460 -0.148 0.000 1.145 188 W HN 0.054 nan 8.180 nan 0.000 0.502 189 L N -0.316 121.030 121.223 0.205 0.000 2.012 189 L HA -0.283 4.058 4.340 0.001 0.000 0.210 189 L C 2.352 179.155 176.870 -0.111 0.000 1.073 189 L CA 1.520 56.405 54.840 0.076 0.000 0.748 189 L CB -1.417 40.744 42.059 0.169 0.000 0.891 189 L HN -0.143 nan 8.230 nan 0.000 0.431 190 V N 0.130 120.009 119.914 -0.059 0.000 2.282 190 V HA -0.375 3.746 4.120 0.001 0.000 0.249 190 V C 2.199 178.216 176.094 -0.128 0.000 1.057 190 V CA 2.314 64.579 62.300 -0.059 0.000 1.032 190 V CB -0.594 31.229 31.823 -0.001 0.000 0.645 190 V HN 0.538 nan 8.190 nan 0.000 0.447 191 D N 0.135 120.412 120.400 -0.205 0.000 2.117 191 D HA -0.152 4.489 4.640 0.001 0.000 0.197 191 D C 2.022 178.113 176.300 -0.348 0.000 0.987 191 D CA 1.467 55.305 54.000 -0.270 0.000 0.829 191 D CB -0.169 40.435 40.800 -0.326 0.000 0.961 191 D HN 0.405 nan 8.370 nan 0.000 0.460 192 A N -0.499 121.999 122.820 -0.537 0.000 2.066 192 A HA -0.005 4.315 4.320 0.001 0.000 0.218 192 A C 2.139 179.648 177.584 -0.125 0.000 1.157 192 A CA 0.812 52.558 52.037 -0.485 0.000 0.670 192 A CB -0.477 17.988 19.000 -0.893 0.000 0.804 192 A HN 0.311 nan 8.150 nan 0.000 0.453 193 M N -1.371 118.187 119.600 -0.069 0.000 2.447 193 M HA -0.033 4.448 4.480 0.001 0.000 0.264 193 M C 2.317 178.666 176.300 0.081 0.000 1.095 193 M CA 0.861 56.230 55.300 0.114 0.000 1.125 193 M CB -0.088 32.535 32.600 0.038 0.000 1.389 193 M HN 0.443 nan 8.290 nan 0.000 0.459 194 S N 0.983 116.648 115.700 -0.058 0.000 2.369 194 S HA -0.290 4.181 4.470 0.001 0.000 0.225 194 S C 1.820 176.327 174.600 -0.155 0.000 1.043 194 S CA 2.240 60.383 58.200 -0.095 0.000 1.074 194 S CB -0.307 62.817 63.200 -0.127 0.000 0.962 194 S HN 0.613 nan 8.310 nan 0.000 0.433 195 E N -0.737 119.284 120.200 -0.299 0.000 2.147 195 E HA -0.219 4.131 4.350 0.001 0.000 0.199 195 E C 1.422 177.692 176.600 -0.550 0.000 1.005 195 E CA 1.697 57.799 56.400 -0.496 0.000 0.810 195 E CB -0.301 28.940 29.700 -0.766 0.000 0.736 195 E HN 0.695 nan 8.360 nan 0.000 0.460 196 F N -0.084 119.829 119.950 -0.062 0.000 2.748 196 F HA 0.191 4.718 4.527 0.000 0.000 0.299 196 F C 2.099 177.874 175.800 -0.041 0.000 1.154 196 F CA 0.558 58.529 58.000 -0.048 0.000 1.446 196 F CB -0.132 38.839 39.000 -0.049 0.000 1.112 196 F HN 0.103 nan 8.300 nan 0.000 0.584 197 A N -0.485 122.358 122.820 0.038 0.000 1.970 197 A HA 0.043 4.363 4.320 0.001 0.000 0.216 197 A C 1.531 179.111 177.584 -0.007 0.000 1.170 197 A CA 0.927 52.975 52.037 0.020 0.000 0.645 197 A CB -0.625 18.372 19.000 -0.004 0.000 0.816 197 A HN 0.296 nan 8.150 nan 0.000 0.447 198 S N 0.000 115.674 115.700 -0.043 0.000 2.498 198 S HA 0.000 4.470 4.470 0.001 0.000 0.327 198 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 198 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517