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 3gmd_1_A DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLS KMGAHVVLTA RSEEGLQKVV DATA SEQUENCE SRCLELGAAS AHYIAGTMED MTFAEQFIVK AGKLMGGLDM LILNHITQTS DATA SEQUENCE LSLFHDDIHS VRRVMEVNFL SYVVMSTAAL PMLKQSNGSI AVISSLAGKV DATA SEQUENCE TYPMVAPYSA SKFALDGFFS TIRTELYITK VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVNAQA SPKEECALEI IKGTALRKSE VYYDKSPLTP ILLGNPGRKI DATA SEQUENCE MEFFSLRYYN KDMF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.647 176.600 0.078 0.000 1.382 26 E CA 0.000 56.438 56.400 0.064 0.000 0.976 26 E CB 0.000 29.720 29.700 0.034 0.000 0.812 27 F N 4.208 124.156 119.950 -0.004 0.000 2.538 27 F HA 0.283 4.816 4.527 0.010 0.000 0.371 27 F C -0.007 175.790 175.800 -0.004 0.000 1.087 27 F CA 0.165 58.161 58.000 -0.007 0.000 1.250 27 F CB 0.440 39.432 39.000 -0.013 0.000 1.110 27 F HN 0.129 nan 8.300 nan 0.000 0.570 28 R N 7.366 127.279 120.500 -0.980 0.000 2.409 28 R HA 0.254 4.600 4.340 0.009 0.000 0.313 28 R C -2.201 173.413 176.300 -1.143 0.000 0.953 28 R CA -2.128 53.495 56.100 -0.795 0.000 0.849 28 R CB 1.123 31.205 30.300 -0.364 0.000 1.171 28 R HN 0.370 nan 8.270 nan 0.000 0.458 29 P HA -0.220 nan 4.420 nan 0.000 0.218 29 P C 0.880 178.061 177.300 -0.198 0.000 1.146 29 P CA 1.240 64.141 63.100 -0.332 0.000 0.813 29 P CB 0.288 32.005 31.700 0.028 0.000 0.778 30 E N -0.427 119.653 120.200 -0.200 0.000 2.273 30 E HA -0.210 4.146 4.350 0.009 0.000 0.198 30 E C 1.686 178.215 176.600 -0.118 0.000 1.002 30 E CA 1.094 57.420 56.400 -0.122 0.000 0.828 30 E CB -1.066 28.569 29.700 -0.108 0.000 0.747 30 E HN 0.243 nan 8.360 nan 0.000 0.491 31 M N 0.133 119.618 119.600 -0.192 0.000 2.202 31 M HA -0.129 4.357 4.480 0.009 0.000 0.262 31 M C 1.275 177.551 176.300 -0.040 0.000 1.063 31 M CA 1.236 56.460 55.300 -0.126 0.000 1.097 31 M CB -0.009 32.483 32.600 -0.180 0.000 1.382 31 M HN 0.136 nan 8.290 nan 0.000 0.413 32 L N -0.321 120.894 121.223 -0.014 0.000 2.640 32 L HA 0.092 4.438 4.340 0.009 0.000 0.230 32 L C 0.953 177.837 176.870 0.023 0.000 1.123 32 L CA 0.128 54.992 54.840 0.038 0.000 0.900 32 L CB -0.410 41.708 42.059 0.098 0.000 1.146 32 L HN 0.283 nan 8.230 nan 0.000 0.484 33 Q N 0.466 120.264 119.800 -0.002 0.000 2.263 33 Q HA 0.250 4.595 4.340 0.009 0.000 0.289 33 Q C 1.003 176.997 176.000 -0.009 0.000 1.061 33 Q CA 0.758 56.552 55.803 -0.016 0.000 0.927 33 Q CB 0.136 28.859 28.738 -0.025 0.000 1.154 33 Q HN 0.278 nan 8.270 nan 0.000 0.378 34 G N 2.204 110.981 108.800 -0.039 0.000 2.162 34 G HA2 -0.234 3.731 3.960 0.009 0.000 0.260 34 G HA3 -0.234 3.731 3.960 0.009 0.000 0.260 34 G C -0.131 174.853 174.900 0.140 0.000 0.976 34 G CA 0.231 45.330 45.100 -0.003 0.000 0.655 34 G HN 0.563 nan 8.290 nan 0.000 0.533 35 K N 0.100 120.561 120.400 0.101 0.000 2.090 35 K HA 0.516 4.841 4.320 0.009 0.000 0.250 35 K C 0.271 176.968 176.600 0.163 0.000 1.004 35 K CA -0.385 55.972 56.287 0.116 0.000 0.919 35 K CB 0.891 33.433 32.500 0.070 0.000 1.045 35 K HN 0.211 nan 8.250 nan 0.000 0.471 36 K N 0.939 121.407 120.400 0.113 0.000 2.293 36 K HA 0.361 4.687 4.320 0.009 0.000 0.267 36 K C -0.771 175.865 176.600 0.060 0.000 1.010 36 K CA -0.442 55.901 56.287 0.094 0.000 0.875 36 K CB 1.374 33.884 32.500 0.017 0.000 1.106 36 K HN 0.140 nan 8.250 nan 0.000 0.450 37 V N 4.561 124.520 119.914 0.074 0.000 2.735 37 V HA 0.486 4.612 4.120 0.009 0.000 0.310 37 V C -0.392 175.737 176.094 0.058 0.000 1.061 37 V CA -0.903 61.430 62.300 0.056 0.000 0.913 37 V CB 1.857 33.718 31.823 0.063 0.000 1.005 37 V HN 0.642 nan 8.190 nan 0.000 0.428 38 I N 3.839 124.438 120.570 0.049 0.000 2.378 38 I HA 0.564 4.739 4.170 0.009 0.000 0.291 38 I C -0.907 175.259 176.117 0.082 0.000 0.992 38 I CA -0.764 60.589 61.300 0.088 0.000 1.154 38 I CB 2.017 40.071 38.000 0.090 0.000 1.315 38 I HN 0.271 nan 8.210 nan 0.000 0.448 39 V N 4.376 124.350 119.914 0.100 0.000 2.487 39 V HA 0.453 4.579 4.120 0.009 0.000 0.298 39 V C 0.155 176.264 176.094 0.024 0.000 1.028 39 V CA -0.578 61.748 62.300 0.045 0.000 0.860 39 V CB 1.925 33.765 31.823 0.029 0.000 0.991 39 V HN 0.852 nan 8.190 nan 0.000 0.427 40 T N 0.173 114.709 114.554 -0.030 0.000 2.925 40 T HA 0.646 5.002 4.350 0.009 0.000 0.285 40 T C 0.821 175.512 174.700 -0.014 0.000 1.021 40 T CA 0.078 62.118 62.100 -0.100 0.000 1.042 40 T CB 1.575 70.309 68.868 -0.224 0.000 1.037 40 T HN 2.000 nan 8.240 nan 0.000 0.481 41 G N 0.510 109.301 108.800 -0.015 0.000 2.366 41 G HA2 0.016 3.981 3.960 0.009 0.000 0.299 41 G HA3 0.016 3.981 3.960 0.009 0.000 0.299 41 G C 0.597 175.493 174.900 -0.006 0.000 1.020 41 G CA 0.037 45.159 45.100 0.037 0.000 1.026 41 G HN 1.559 nan 8.290 nan 0.000 0.512 42 A N -0.305 122.495 122.820 -0.034 0.000 2.430 42 A HA 0.595 4.921 4.320 0.009 0.000 0.243 42 A C 2.157 179.687 177.584 -0.091 0.000 1.254 42 A CA 1.361 53.362 52.037 -0.061 0.000 0.914 42 A CB -0.052 18.923 19.000 -0.041 0.000 0.998 42 A HN 1.600 nan 8.150 nan 0.000 0.515 43 S N 0.473 116.129 115.700 -0.074 0.000 2.489 43 S HA 0.082 4.558 4.470 0.009 0.000 0.228 43 S C 0.758 175.309 174.600 -0.081 0.000 0.995 43 S CA 0.572 58.721 58.200 -0.085 0.000 0.934 43 S CB -0.244 62.909 63.200 -0.079 0.000 0.771 43 S HN 0.648 nan 8.310 nan 0.000 0.522 44 K N -1.188 119.167 120.400 -0.073 0.000 2.571 44 K HA 0.574 4.899 4.320 0.009 0.000 0.289 44 K C 0.426 176.992 176.600 -0.057 0.000 1.028 44 K CA -0.519 55.730 56.287 -0.063 0.000 0.895 44 K CB 0.502 32.981 32.500 -0.033 0.000 1.534 44 K HN 0.511 nan 8.250 nan 0.000 0.421 45 G N 0.892 109.667 108.800 -0.042 0.000 2.569 45 G HA2 -0.314 3.652 3.960 0.009 0.000 0.259 45 G HA3 -0.314 3.652 3.960 0.009 0.000 0.259 45 G C 0.818 175.697 174.900 -0.035 0.000 1.263 45 G CA 0.227 45.314 45.100 -0.023 0.000 0.928 45 G HN 0.660 nan 8.290 nan 0.000 0.572 46 I N 1.545 122.107 120.570 -0.014 0.000 2.194 46 I HA -0.153 4.022 4.170 0.009 0.000 0.246 46 I C 3.088 179.181 176.117 -0.039 0.000 1.093 46 I CA 2.068 63.358 61.300 -0.017 0.000 1.355 46 I CB -0.805 37.194 38.000 -0.002 0.000 1.046 46 I HN 0.705 nan 8.210 nan 0.000 0.413 47 G N 0.635 109.413 108.800 -0.037 0.000 2.440 47 G HA2 -0.301 3.664 3.960 0.009 0.000 0.218 47 G HA3 -0.301 3.664 3.960 0.009 0.000 0.218 47 G C 1.784 176.618 174.900 -0.109 0.000 1.154 47 G CA 0.876 45.947 45.100 -0.048 0.000 0.767 47 G HN 0.316 nan 8.290 nan 0.000 0.552 48 R N 0.090 120.488 120.500 -0.171 0.000 2.081 48 R HA -0.064 4.281 4.340 0.009 0.000 0.235 48 R C 2.425 178.406 176.300 -0.531 0.000 1.131 48 R CA 1.371 57.253 56.100 -0.364 0.000 0.960 48 R CB -0.135 29.936 30.300 -0.381 0.000 0.856 48 R HN 0.199 nan 8.270 nan 0.000 0.436 49 E N 0.554 120.590 120.200 -0.273 0.000 2.085 49 E HA -0.220 4.136 4.350 0.009 0.000 0.194 49 E C 1.989 178.637 176.600 0.080 0.000 0.994 49 E CA 1.498 57.855 56.400 -0.071 0.000 0.801 49 E CB -0.216 29.526 29.700 0.070 0.000 0.743 49 E HN 0.477 nan 8.360 nan 0.000 0.453 50 M N -0.012 119.600 119.600 0.020 0.000 2.159 50 M HA -0.122 4.364 4.480 0.009 0.000 0.263 50 M C 2.337 178.676 176.300 0.066 0.000 1.063 50 M CA 1.424 56.754 55.300 0.051 0.000 1.110 50 M CB -0.310 32.284 32.600 -0.011 0.000 1.374 50 M HN 0.055 nan 8.290 nan 0.000 0.411 51 A N -0.006 122.806 122.820 -0.014 0.000 1.855 51 A HA -0.172 4.153 4.320 0.009 0.000 0.215 51 A C 1.830 179.484 177.584 0.116 0.000 1.191 51 A CA 1.365 53.411 52.037 0.016 0.000 0.613 51 A CB -1.015 17.954 19.000 -0.051 0.000 0.829 51 A HN 0.387 nan 8.150 nan 0.000 0.442 52 Y N 0.235 120.541 120.300 0.010 0.000 2.069 52 Y HA -0.271 4.286 4.550 0.011 0.000 0.278 52 Y C 2.676 178.545 175.900 -0.051 0.000 1.175 52 Y CA 1.317 59.387 58.100 -0.050 0.000 1.134 52 Y CB -1.333 37.056 38.460 -0.119 0.000 0.965 52 Y HN 0.470 nan 8.280 nan 0.000 0.498 53 H N -0.494 118.677 119.070 0.168 0.000 2.293 53 H HA -0.130 4.432 4.556 0.009 0.000 0.300 53 H C 2.466 177.840 175.328 0.076 0.000 1.082 53 H CA 1.803 57.907 56.048 0.094 0.000 1.308 53 H CB -0.553 29.238 29.762 0.049 0.000 1.375 53 H HN 0.288 nan 8.280 nan 0.000 0.495 54 L N 0.189 121.530 121.223 0.198 0.000 2.079 54 L HA -0.189 4.157 4.340 0.009 0.000 0.210 54 L C 2.697 179.620 176.870 0.090 0.000 1.081 54 L CA 1.097 56.013 54.840 0.127 0.000 0.752 54 L CB -0.326 41.792 42.059 0.097 0.000 0.896 54 L HN 0.121 nan 8.230 nan 0.000 0.433 55 S N -0.535 115.219 115.700 0.089 0.000 2.368 55 S HA -0.184 4.292 4.470 0.009 0.000 0.225 55 S C 1.957 176.573 174.600 0.027 0.000 1.030 55 S CA 1.214 59.445 58.200 0.051 0.000 0.999 55 S CB -0.134 63.107 63.200 0.068 0.000 0.844 55 S HN 0.353 nan 8.310 nan 0.000 0.459 56 K N 0.834 121.255 120.400 0.036 0.000 2.148 56 K HA 0.088 4.414 4.320 0.009 0.000 0.204 56 K C 2.039 178.659 176.600 0.033 0.000 1.050 56 K CA 0.993 57.291 56.287 0.017 0.000 0.942 56 K CB -0.205 32.301 32.500 0.009 0.000 0.724 56 K HN 0.369 nan 8.250 nan 0.000 0.446 57 M N -0.408 119.230 119.600 0.064 0.000 2.358 57 M HA -0.029 4.456 4.480 0.009 0.000 0.264 57 M C 0.808 177.117 176.300 0.014 0.000 1.064 57 M CA 1.222 56.557 55.300 0.058 0.000 1.093 57 M CB -0.136 32.523 32.600 0.099 0.000 1.401 57 M HN 0.386 nan 8.290 nan 0.000 0.440 58 G N 1.492 110.290 108.800 -0.004 0.000 2.370 58 G HA2 -0.034 3.932 3.960 0.009 0.000 0.268 58 G HA3 -0.034 3.932 3.960 0.009 0.000 0.268 58 G C -0.181 174.667 174.900 -0.086 0.000 1.122 58 G CA 0.040 45.110 45.100 -0.049 0.000 0.963 58 G HN 0.715 nan 8.290 nan 0.000 0.500 59 A N 0.626 123.409 122.820 -0.062 0.000 2.288 59 A HA 0.861 5.186 4.320 0.009 0.000 0.328 59 A C 0.257 177.769 177.584 -0.121 0.000 1.123 59 A CA -0.748 51.248 52.037 -0.069 0.000 0.861 59 A CB 0.769 19.786 19.000 0.029 0.000 1.272 59 A HN 0.511 nan 8.150 nan 0.000 0.490 60 H N -0.004 119.087 119.070 0.036 0.000 2.610 60 H HA 0.433 4.995 4.556 0.009 0.000 0.336 60 H C -0.120 175.237 175.328 0.049 0.000 1.087 60 H CA 0.297 56.370 56.048 0.042 0.000 1.405 60 H CB 1.168 30.954 29.762 0.041 0.000 1.460 60 H HN 0.603 nan 8.280 nan 0.000 0.538 61 V N 0.543 120.561 119.914 0.173 0.000 2.876 61 V HA 0.625 4.751 4.120 0.009 0.000 0.312 61 V C -0.543 175.642 176.094 0.151 0.000 1.085 61 V CA -0.872 61.509 62.300 0.135 0.000 0.945 61 V CB 1.993 33.879 31.823 0.104 0.000 1.017 61 V HN 0.407 nan 8.190 nan 0.000 0.428 62 V N 4.706 124.707 119.914 0.145 0.000 2.531 62 V HA 0.575 4.701 4.120 0.009 0.000 0.301 62 V C -0.199 176.043 176.094 0.248 0.000 1.034 62 V CA -0.426 61.988 62.300 0.190 0.000 0.865 62 V CB 1.386 33.271 31.823 0.105 0.000 0.995 62 V HN 0.873 nan 8.190 nan 0.000 0.424 63 L N 3.293 124.681 121.223 0.276 0.000 2.334 63 L HA 0.905 5.250 4.340 0.009 0.000 0.272 63 L C 0.078 177.107 176.870 0.264 0.000 1.020 63 L CA -0.318 54.655 54.840 0.222 0.000 0.812 63 L CB 2.075 44.221 42.059 0.145 0.000 1.264 63 L HN 0.699 nan 8.230 nan 0.000 0.439 64 T N 0.348 114.950 114.554 0.080 0.000 2.868 64 T HA 0.877 5.233 4.350 0.009 0.000 0.306 64 T C -1.490 173.154 174.700 -0.094 0.000 1.224 64 T CA 0.199 62.274 62.100 -0.041 0.000 1.012 64 T CB 1.955 70.484 68.868 -0.565 0.000 1.221 64 T HN 1.103 nan 8.240 nan 0.000 0.499 65 A N 1.957 124.732 122.820 -0.074 0.000 2.395 65 A HA 0.454 4.779 4.320 0.009 0.000 0.297 65 A C 0.333 177.868 177.584 -0.082 0.000 0.966 65 A CA -0.301 51.688 52.037 -0.081 0.000 0.570 65 A CB -0.030 18.936 19.000 -0.057 0.000 1.447 65 A HN 0.802 nan 8.150 nan 0.000 0.511 66 R N 0.410 120.860 120.500 -0.083 0.000 2.075 66 R HA 0.091 4.437 4.340 0.009 0.000 0.226 66 R C 0.448 176.704 176.300 -0.072 0.000 1.114 66 R CA 1.284 57.325 56.100 -0.098 0.000 0.972 66 R CB -0.204 30.047 30.300 -0.081 0.000 0.869 66 R HN 0.607 nan 8.270 nan 0.000 0.437 67 S N 1.800 117.460 115.700 -0.067 0.000 2.506 67 S HA -0.039 4.437 4.470 0.009 0.000 0.291 67 S C 0.858 175.395 174.600 -0.104 0.000 1.230 67 S CA -0.182 57.974 58.200 -0.072 0.000 1.107 67 S CB 1.190 64.347 63.200 -0.073 0.000 0.942 67 S HN 0.229 nan 8.310 nan 0.000 0.502 68 E N 3.922 124.078 120.200 -0.073 0.000 2.015 68 E HA -0.202 4.154 4.350 0.009 0.000 0.191 68 E C 1.927 178.415 176.600 -0.188 0.000 0.991 68 E CA 1.833 58.190 56.400 -0.072 0.000 0.802 68 E CB -0.113 29.606 29.700 0.032 0.000 0.759 68 E HN 0.838 nan 8.360 nan 0.000 0.447 69 E N -0.665 119.473 120.200 -0.104 0.000 2.106 69 E HA -0.084 4.272 4.350 0.009 0.000 0.192 69 E C 2.210 178.728 176.600 -0.136 0.000 0.984 69 E CA 0.976 57.315 56.400 -0.101 0.000 0.806 69 E CB -0.566 29.107 29.700 -0.044 0.000 0.750 69 E HN 0.315 nan 8.360 nan 0.000 0.458 70 G N 2.199 110.924 108.800 -0.125 0.000 2.440 70 G HA2 -0.236 3.730 3.960 0.009 0.000 0.218 70 G HA3 -0.236 3.730 3.960 0.009 0.000 0.218 70 G C 1.673 176.472 174.900 -0.168 0.000 1.154 70 G CA 0.832 45.864 45.100 -0.113 0.000 0.767 70 G HN 0.158 nan 8.290 nan 0.000 0.552 71 L N -0.151 120.902 121.223 -0.284 0.000 2.131 71 L HA -0.109 4.237 4.340 0.009 0.000 0.210 71 L C 2.931 179.533 176.870 -0.446 0.000 1.092 71 L CA 1.147 55.742 54.840 -0.409 0.000 0.759 71 L CB -0.228 41.425 42.059 -0.676 0.000 0.903 71 L HN 0.249 nan 8.230 nan 0.000 0.435 72 Q N 0.646 120.187 119.800 -0.432 0.000 2.083 72 Q HA -0.176 4.169 4.340 0.009 0.000 0.198 72 Q C 2.042 178.001 176.000 -0.068 0.000 0.969 72 Q CA 1.605 57.280 55.803 -0.213 0.000 0.838 72 Q CB 0.058 28.737 28.738 -0.099 0.000 0.900 72 Q HN 0.137 nan 8.270 nan 0.000 0.436 73 K N -0.872 119.491 120.400 -0.062 0.000 2.063 73 K HA -0.070 4.255 4.320 0.009 0.000 0.208 73 K C 1.904 178.522 176.600 0.029 0.000 1.048 73 K CA 1.397 57.680 56.287 -0.008 0.000 0.928 73 K CB -0.436 32.062 32.500 -0.004 0.000 0.713 73 K HN 0.076 nan 8.250 nan 0.000 0.442 74 V N -0.079 119.844 119.914 0.015 0.000 2.548 74 V HA -0.149 3.977 4.120 0.009 0.000 0.249 74 V C 2.004 178.153 176.094 0.092 0.000 1.055 74 V CA 1.154 63.500 62.300 0.077 0.000 1.065 74 V CB -0.150 31.665 31.823 -0.013 0.000 0.681 74 V HN 0.053 nan 8.190 nan 0.000 0.462 75 V N -0.065 119.881 119.914 0.054 0.000 2.379 75 V HA -0.179 3.947 4.120 0.009 0.000 0.245 75 V C 2.527 178.654 176.094 0.055 0.000 1.044 75 V CA 2.127 64.471 62.300 0.075 0.000 1.036 75 V CB -0.458 31.442 31.823 0.128 0.000 0.664 75 V HN 0.580 nan 8.190 nan 0.000 0.453 76 S N 0.123 115.851 115.700 0.046 0.000 2.370 76 S HA -0.258 4.218 4.470 0.009 0.000 0.226 76 S C 2.102 176.716 174.600 0.023 0.000 1.033 76 S CA 1.844 60.061 58.200 0.029 0.000 1.011 76 S CB -0.383 62.831 63.200 0.024 0.000 0.852 76 S HN 0.476 nan 8.310 nan 0.000 0.457 77 R N 1.264 121.790 120.500 0.044 0.000 2.066 77 R HA 0.034 4.380 4.340 0.009 0.000 0.232 77 R C 2.294 178.606 176.300 0.020 0.000 1.131 77 R CA 1.586 57.698 56.100 0.020 0.000 0.955 77 R CB -1.368 28.975 30.300 0.072 0.000 0.851 77 R HN 0.413 nan 8.270 nan 0.000 0.432 78 C N 0.110 119.468 119.300 0.097 0.000 2.413 78 C HA -0.044 4.422 4.460 0.009 0.000 0.276 78 C C 2.547 177.552 174.990 0.025 0.000 1.248 78 C CA 0.798 59.871 59.018 0.092 0.000 1.742 78 C CB -1.060 26.744 27.740 0.108 0.000 2.017 78 C HN 0.503 nan 8.230 nan 0.000 0.481 79 L N 0.364 121.593 121.223 0.010 0.000 2.141 79 L HA -0.141 4.204 4.340 0.009 0.000 0.209 79 L C 2.607 179.465 176.870 -0.020 0.000 1.094 79 L CA 1.601 56.434 54.840 -0.011 0.000 0.763 79 L CB -0.736 41.313 42.059 -0.016 0.000 0.908 79 L HN 0.487 nan 8.230 nan 0.000 0.437 80 E N 0.756 120.941 120.200 -0.025 0.000 2.150 80 E HA -0.184 4.171 4.350 0.009 0.000 0.193 80 E C 2.254 178.822 176.600 -0.053 0.000 0.985 80 E CA 0.770 57.146 56.400 -0.040 0.000 0.814 80 E CB 0.055 29.724 29.700 -0.051 0.000 0.752 80 E HN 0.478 nan 8.360 nan 0.000 0.466 81 L N -0.778 120.410 121.223 -0.060 0.000 2.395 81 L HA 0.114 4.460 4.340 0.009 0.000 0.218 81 L C 1.424 178.269 176.870 -0.042 0.000 1.130 81 L CA 0.743 55.542 54.840 -0.069 0.000 0.826 81 L CB 0.150 42.158 42.059 -0.085 0.000 0.941 81 L HN 0.491 nan 8.230 nan 0.000 0.451 82 G N -0.601 108.180 108.800 -0.032 0.000 2.151 82 G HA2 -0.124 3.841 3.960 0.009 0.000 0.140 82 G HA3 -0.124 3.841 3.960 0.009 0.000 0.140 82 G C 0.319 175.196 174.900 -0.037 0.000 1.020 82 G CA -0.291 44.790 45.100 -0.032 0.000 0.688 82 G HN 0.392 nan 8.290 nan 0.000 0.500 83 A N 0.318 123.120 122.820 -0.029 0.000 2.565 83 A HA 0.638 4.964 4.320 0.009 0.000 0.237 83 A C 1.915 179.444 177.584 -0.091 0.000 1.053 83 A CA 1.203 53.214 52.037 -0.043 0.000 0.755 83 A CB 0.221 19.215 19.000 -0.011 0.000 0.980 83 A HN 1.890 nan 8.150 nan 0.000 0.506 84 A N 2.254 124.958 122.820 -0.193 0.000 1.892 84 A HA 0.174 4.499 4.320 0.009 0.000 0.218 84 A C 1.435 178.906 177.584 -0.188 0.000 1.188 84 A CA 2.231 54.059 52.037 -0.350 0.000 0.631 84 A CB -0.347 18.109 19.000 -0.908 0.000 0.822 84 A HN 1.525 nan 8.150 nan 0.000 0.447 85 S N -3.663 111.999 115.700 -0.063 0.000 2.596 85 S HA 0.640 5.116 4.470 0.009 0.000 0.270 85 S C -1.548 173.082 174.600 0.050 0.000 1.155 85 S CA 0.091 58.370 58.200 0.131 0.000 0.827 85 S CB 1.713 65.213 63.200 0.500 0.000 1.130 85 S HN 1.591 nan 8.310 nan 0.000 0.467 86 A N 3.032 125.800 122.820 -0.088 0.000 2.485 86 A HA 0.681 5.007 4.320 0.009 0.000 0.285 86 A C -1.438 175.938 177.584 -0.346 0.000 1.045 86 A CA -0.540 51.439 52.037 -0.097 0.000 0.792 86 A CB 0.704 19.681 19.000 -0.037 0.000 1.307 86 A HN 0.787 nan 8.150 nan 0.000 0.406 87 H N 0.511 119.651 119.070 0.117 0.000 2.907 87 H HA 0.704 5.265 4.556 0.009 0.000 0.361 87 H C -1.344 174.100 175.328 0.194 0.000 1.194 87 H CA -0.167 55.943 56.048 0.103 0.000 1.152 87 H CB 2.267 32.038 29.762 0.016 0.000 1.867 87 H HN 0.838 nan 8.280 nan 0.000 0.561 88 Y N -0.879 119.555 120.300 0.224 0.000 2.553 88 Y HA 0.680 5.235 4.550 0.008 0.000 0.347 88 Y C -1.651 174.381 175.900 0.220 0.000 1.019 88 Y CA -1.119 57.099 58.100 0.197 0.000 1.032 88 Y CB 1.285 39.822 38.460 0.128 0.000 1.284 88 Y HN 0.406 nan 8.280 nan 0.000 0.466 89 I N 3.337 124.171 120.570 0.440 0.000 2.447 89 I HA 0.711 4.886 4.170 0.009 0.000 0.287 89 I C -0.526 175.876 176.117 0.475 0.000 1.023 89 I CA -1.141 60.405 61.300 0.411 0.000 1.083 89 I CB 1.899 40.253 38.000 0.589 0.000 1.245 89 I HN 0.949 nan 8.210 nan 0.000 0.434 90 A N 4.575 127.626 122.820 0.384 0.000 2.303 90 A HA 0.979 5.305 4.320 0.009 0.000 0.317 90 A C 0.090 177.584 177.584 -0.149 0.000 1.149 90 A CA -0.196 51.947 52.037 0.178 0.000 0.822 90 A CB 1.186 20.289 19.000 0.171 0.000 1.131 90 A HN 0.941 nan 8.150 nan 0.000 0.493 91 G N -0.791 107.726 108.800 -0.470 0.000 2.325 91 G HA2 0.476 4.441 3.960 0.009 0.000 0.297 91 G HA3 0.476 4.441 3.960 0.009 0.000 0.297 91 G C -0.771 173.659 174.900 -0.783 0.000 1.448 91 G CA 0.107 44.510 45.100 -1.160 0.000 0.838 91 G HN 1.051 nan 8.290 nan 0.000 0.579 92 T N 0.633 114.814 114.554 -0.621 0.000 2.837 92 T HA 0.463 4.818 4.350 0.009 0.000 0.285 92 T C 1.319 175.983 174.700 -0.061 0.000 0.984 92 T CA -0.577 61.382 62.100 -0.236 0.000 1.049 92 T CB 0.651 69.445 68.868 -0.124 0.000 0.947 92 T HN 0.349 nan 8.240 nan 0.000 0.472 93 M N 3.349 122.993 119.600 0.072 0.000 2.639 93 M HA 0.142 4.627 4.480 0.009 0.000 0.220 93 M C 1.650 178.055 176.300 0.176 0.000 1.155 93 M CA 0.431 55.841 55.300 0.184 0.000 1.003 93 M CB -0.777 31.944 32.600 0.202 0.000 1.725 93 M HN 0.781 nan 8.290 nan 0.000 0.489 94 E N 0.593 120.857 120.200 0.108 0.000 2.285 94 E HA -0.112 4.244 4.350 0.009 0.000 0.194 94 E C 0.020 176.665 176.600 0.075 0.000 0.997 94 E CA 0.374 56.821 56.400 0.079 0.000 0.845 94 E CB 0.424 30.149 29.700 0.041 0.000 0.782 94 E HN 0.237 nan 8.360 nan 0.000 0.491 95 D N 0.547 121.003 120.400 0.095 0.000 2.396 95 D HA 0.018 4.664 4.640 0.009 0.000 0.225 95 D C 1.118 177.507 176.300 0.149 0.000 1.121 95 D CA -0.258 53.806 54.000 0.108 0.000 0.853 95 D CB 0.905 41.768 40.800 0.105 0.000 1.043 95 D HN -0.026 nan 8.370 nan 0.000 0.500 96 M N 2.217 121.876 119.600 0.099 0.000 2.202 96 M HA -0.121 4.365 4.480 0.009 0.000 0.262 96 M C 1.741 178.087 176.300 0.077 0.000 1.063 96 M CA 1.064 56.412 55.300 0.079 0.000 1.097 96 M CB -1.256 31.371 32.600 0.045 0.000 1.382 96 M HN 0.317 nan 8.290 nan 0.000 0.413 97 T N 0.654 115.263 114.554 0.091 0.000 2.777 97 T HA -0.133 4.223 4.350 0.009 0.000 0.266 97 T C 1.521 176.285 174.700 0.108 0.000 1.040 97 T CA 1.138 63.288 62.100 0.082 0.000 1.141 97 T CB -0.410 68.508 68.868 0.082 0.000 0.868 97 T HN 0.337 nan 8.240 nan 0.000 0.444 98 F N 2.384 122.353 119.950 0.032 0.000 2.095 98 F HA -0.048 4.482 4.527 0.005 0.000 0.298 98 F C 2.392 178.236 175.800 0.073 0.000 1.104 98 F CA 1.038 59.065 58.000 0.044 0.000 1.232 98 F CB -0.777 38.233 39.000 0.017 0.000 0.987 98 F HN 0.140 nan 8.300 nan 0.000 0.475 99 A N 0.119 122.900 122.820 -0.065 0.000 1.908 99 A HA -0.239 4.086 4.320 0.009 0.000 0.218 99 A C 2.351 179.881 177.584 -0.090 0.000 1.181 99 A CA 1.867 53.829 52.037 -0.124 0.000 0.627 99 A CB -1.041 17.971 19.000 0.021 0.000 0.818 99 A HN 0.554 nan 8.150 nan 0.000 0.445 100 E N -0.076 120.094 120.200 -0.051 0.000 2.028 100 E HA -0.215 4.141 4.350 0.009 0.000 0.191 100 E C 2.106 178.658 176.600 -0.081 0.000 0.988 100 E CA 1.497 57.871 56.400 -0.043 0.000 0.799 100 E CB -0.273 29.415 29.700 -0.020 0.000 0.755 100 E HN 0.767 nan 8.360 nan 0.000 0.447 101 Q N -0.546 119.198 119.800 -0.093 0.000 2.224 101 Q HA -0.125 4.220 4.340 0.009 0.000 0.203 101 Q C 2.056 177.961 176.000 -0.159 0.000 0.970 101 Q CA 1.041 56.786 55.803 -0.097 0.000 0.865 101 Q CB -0.240 28.474 28.738 -0.039 0.000 0.922 101 Q HN 0.298 nan 8.270 nan 0.000 0.445 102 F N 1.419 121.105 119.950 -0.441 0.000 2.134 102 F HA -0.216 4.318 4.527 0.011 0.000 0.299 102 F C 1.776 177.419 175.800 -0.260 0.000 1.097 102 F CA 1.016 58.736 58.000 -0.468 0.000 1.264 102 F CB -0.055 38.432 39.000 -0.855 0.000 1.001 102 F HN -0.062 nan 8.300 nan 0.000 0.479 103 I N 0.155 120.493 120.570 -0.387 0.000 2.286 103 I HA -0.219 3.957 4.170 0.009 0.000 0.248 103 I C 2.533 178.449 176.117 -0.334 0.000 1.115 103 I CA 1.023 62.085 61.300 -0.397 0.000 1.392 103 I CB -1.615 36.304 38.000 -0.135 0.000 1.065 103 I HN 0.107 nan 8.210 nan 0.000 0.418 104 V N 1.342 121.114 119.914 -0.237 0.000 2.261 104 V HA -0.280 3.845 4.120 0.009 0.000 0.246 104 V C 2.521 178.492 176.094 -0.205 0.000 1.047 104 V CA 1.818 64.010 62.300 -0.180 0.000 1.015 104 V CB -0.655 31.096 31.823 -0.121 0.000 0.642 104 V HN 0.400 nan 8.190 nan 0.000 0.446 105 K N 0.423 120.684 120.400 -0.231 0.000 2.057 105 K HA -0.136 4.190 4.320 0.009 0.000 0.207 105 K C 2.285 178.714 176.600 -0.285 0.000 1.049 105 K CA 1.509 57.665 56.287 -0.219 0.000 0.931 105 K CB -0.477 31.918 32.500 -0.176 0.000 0.714 105 K HN 0.473 nan 8.250 nan 0.000 0.440 106 A N 1.512 124.061 122.820 -0.452 0.000 1.858 106 A HA -0.105 4.220 4.320 0.009 0.000 0.216 106 A C 2.516 179.933 177.584 -0.278 0.000 1.190 106 A CA 1.964 53.732 52.037 -0.448 0.000 0.617 106 A CB -1.459 17.087 19.000 -0.757 0.000 0.827 106 A HN 0.418 nan 8.150 nan 0.000 0.443 107 G N -0.238 108.408 108.800 -0.256 0.000 2.476 107 G HA2 -0.287 3.679 3.960 0.009 0.000 0.218 107 G HA3 -0.287 3.679 3.960 0.009 0.000 0.218 107 G C 1.679 176.489 174.900 -0.150 0.000 1.164 107 G CA 1.276 46.272 45.100 -0.173 0.000 0.768 107 G HN 0.596 nan 8.290 nan 0.000 0.560 108 K N -0.001 120.307 120.400 -0.154 0.000 1.991 108 K HA -0.005 4.321 4.320 0.009 0.000 0.212 108 K C 2.533 179.044 176.600 -0.148 0.000 1.049 108 K CA 1.158 57.364 56.287 -0.135 0.000 0.932 108 K CB -0.474 31.949 32.500 -0.129 0.000 0.717 108 K HN 0.262 nan 8.250 nan 0.000 0.441 109 L N 0.366 121.482 121.223 -0.178 0.000 2.089 109 L HA -0.228 4.118 4.340 0.009 0.000 0.213 109 L C 2.386 179.158 176.870 -0.163 0.000 1.079 109 L CA 1.369 56.087 54.840 -0.204 0.000 0.758 109 L CB -0.305 41.609 42.059 -0.241 0.000 0.891 109 L HN 0.298 nan 8.230 nan 0.000 0.433 110 M N -1.874 117.637 119.600 -0.149 0.000 2.367 110 M HA 0.232 4.718 4.480 0.009 0.000 0.256 110 M C 1.248 177.443 176.300 -0.175 0.000 1.091 110 M CA 0.655 55.851 55.300 -0.172 0.000 1.049 110 M CB 0.853 33.373 32.600 -0.133 0.000 1.406 110 M HN 0.324 nan 8.290 nan 0.000 0.498 111 G N 1.536 110.254 108.800 -0.136 0.000 2.147 111 G HA2 -0.048 3.917 3.960 0.009 0.000 0.244 111 G HA3 -0.048 3.917 3.960 0.009 0.000 0.244 111 G C 0.255 175.100 174.900 -0.093 0.000 1.005 111 G CA 0.040 45.074 45.100 -0.110 0.000 0.713 111 G HN 0.844 nan 8.290 nan 0.000 0.515 112 G N -1.909 106.834 108.800 -0.094 0.000 2.369 112 G HA2 0.559 4.524 3.960 0.009 0.000 0.293 112 G HA3 0.559 4.524 3.960 0.009 0.000 0.293 112 G C -1.746 173.114 174.900 -0.067 0.000 1.301 112 G CA -0.017 45.040 45.100 -0.072 0.000 0.913 112 G HN 1.671 nan 8.290 nan 0.000 0.540 113 L N -0.163 121.032 121.223 -0.046 0.000 2.526 113 L HA 0.717 5.063 4.340 0.009 0.000 0.263 113 L C -0.430 176.432 176.870 -0.013 0.000 0.943 113 L CA -0.499 54.321 54.840 -0.033 0.000 0.859 113 L CB 2.081 44.112 42.059 -0.047 0.000 1.313 113 L HN 0.611 nan 8.230 nan 0.000 0.406 114 D N 3.619 124.020 120.400 0.002 0.000 2.463 114 D HA 0.209 4.855 4.640 0.009 0.000 0.237 114 D C -0.011 176.297 176.300 0.012 0.000 1.013 114 D CA 0.701 54.708 54.000 0.012 0.000 0.910 114 D CB 0.821 41.637 40.800 0.026 0.000 1.080 114 D HN 0.439 nan 8.370 nan 0.000 0.498 115 M N 1.423 121.031 119.600 0.013 0.000 2.238 115 M HA 0.276 4.762 4.480 0.009 0.000 0.278 115 M C -2.145 174.156 176.300 0.002 0.000 1.040 115 M CA -0.761 54.544 55.300 0.008 0.000 0.969 115 M CB 2.384 34.995 32.600 0.019 0.000 1.694 115 M HN -0.174 nan 8.290 nan 0.000 0.472 116 L N 6.859 128.075 121.223 -0.012 0.000 2.272 116 L HA 0.622 4.967 4.340 0.009 0.000 0.289 116 L C -1.504 175.340 176.870 -0.044 0.000 1.032 116 L CA -0.035 54.795 54.840 -0.018 0.000 0.810 116 L CB 1.114 43.161 42.059 -0.020 0.000 1.205 116 L HN 0.692 nan 8.230 nan 0.000 0.422 117 I N 6.901 127.449 120.570 -0.037 0.000 2.359 117 I HA 0.263 4.439 4.170 0.009 0.000 0.284 117 I C -0.751 175.303 176.117 -0.106 0.000 1.018 117 I CA -0.411 60.851 61.300 -0.064 0.000 1.173 117 I CB 0.942 38.921 38.000 -0.035 0.000 1.326 117 I HN 0.464 nan 8.210 nan 0.000 0.462 118 L N 6.406 127.508 121.223 -0.201 0.000 2.255 118 L HA 0.338 4.684 4.340 0.009 0.000 0.289 118 L C 0.569 177.277 176.870 -0.269 0.000 1.046 118 L CA 0.088 54.675 54.840 -0.421 0.000 0.816 118 L CB 0.639 42.191 42.059 -0.846 0.000 1.197 118 L HN 0.611 nan 8.230 nan 0.000 0.427 119 N N 0.280 118.953 118.700 -0.045 0.000 2.149 119 N HA -0.046 4.700 4.740 0.009 0.000 0.229 119 N C 0.406 176.031 175.510 0.192 0.000 1.284 119 N CA -0.324 52.788 53.050 0.104 0.000 0.864 119 N CB 0.504 39.019 38.487 0.047 0.000 1.169 119 N HN 0.632 nan 8.380 nan 0.000 0.478 120 H N 1.342 120.457 119.070 0.076 0.000 2.771 120 H HA 0.335 4.898 4.556 0.012 0.000 0.364 120 H C 0.389 175.846 175.328 0.215 0.000 1.133 120 H CA 0.034 56.147 56.048 0.108 0.000 1.423 120 H CB 0.457 30.250 29.762 0.053 0.000 1.425 120 H HN 0.320 nan 8.280 nan 0.000 0.606 121 I N -1.745 118.861 120.570 0.061 0.000 3.095 121 I HA 0.419 4.594 4.170 0.009 0.000 0.310 121 I C -0.030 176.134 176.117 0.079 0.000 1.196 121 I CA -1.226 60.088 61.300 0.025 0.000 0.985 121 I CB 2.340 40.405 38.000 0.108 0.000 1.250 121 I HN 0.567 nan 8.210 nan 0.000 0.446 122 T N 0.895 115.495 114.554 0.077 0.000 2.766 122 T HA 0.056 4.411 4.350 0.009 0.000 0.295 122 T C 0.031 174.770 174.700 0.065 0.000 1.024 122 T CA -0.124 62.022 62.100 0.076 0.000 1.018 122 T CB 0.613 69.524 68.868 0.071 0.000 1.002 122 T HN 0.704 nan 8.240 nan 0.000 0.532 123 Q N 1.652 121.480 119.800 0.047 0.000 2.283 123 Q HA 0.052 4.397 4.340 0.009 0.000 0.301 123 Q C -0.986 175.030 176.000 0.027 0.000 1.063 123 Q CA 0.914 56.734 55.803 0.029 0.000 0.952 123 Q CB 0.093 28.845 28.738 0.023 0.000 1.166 123 Q HN 0.722 nan 8.270 nan 0.000 0.381 124 T N 3.094 117.647 114.554 -0.002 0.000 2.937 124 T HA 0.424 4.780 4.350 0.009 0.000 0.297 124 T C -0.966 173.701 174.700 -0.055 0.000 0.991 124 T CA -0.551 61.531 62.100 -0.032 0.000 0.990 124 T CB 1.343 70.145 68.868 -0.110 0.000 0.991 124 T HN 0.411 nan 8.240 nan 0.000 0.440 125 S N 2.350 118.037 115.700 -0.022 0.000 2.568 125 S HA 0.626 5.101 4.470 0.009 0.000 0.302 125 S C -0.342 174.255 174.600 -0.005 0.000 1.082 125 S CA -0.878 57.316 58.200 -0.011 0.000 1.009 125 S CB 1.081 64.296 63.200 0.026 0.000 1.069 125 S HN 0.531 nan 8.310 nan 0.000 0.500 126 L N 3.153 124.370 121.223 -0.010 0.000 2.278 126 L HA 0.557 4.902 4.340 0.009 0.000 0.287 126 L C 0.104 176.996 176.870 0.036 0.000 1.072 126 L CA 0.016 54.859 54.840 0.005 0.000 0.819 126 L CB 0.565 42.616 42.059 -0.013 0.000 1.176 126 L HN 0.853 nan 8.230 nan 0.000 0.435 127 S N 2.947 118.689 115.700 0.069 0.000 2.586 127 S HA 0.462 4.938 4.470 0.009 0.000 0.277 127 S C -0.819 173.847 174.600 0.110 0.000 1.131 127 S CA -1.141 57.098 58.200 0.065 0.000 0.848 127 S CB 0.655 63.903 63.200 0.081 0.000 1.091 127 S HN 0.370 nan 8.310 nan 0.000 0.453 128 L N 2.101 123.357 121.223 0.055 0.000 2.506 128 L HA 0.299 4.644 4.340 0.009 0.000 0.281 128 L C 0.469 177.471 176.870 0.220 0.000 1.228 128 L CA -0.447 54.455 54.840 0.103 0.000 0.850 128 L CB -0.041 42.037 42.059 0.031 0.000 1.110 128 L HN 0.737 nan 8.230 nan 0.000 0.496 129 F N 4.053 124.073 119.950 0.117 0.000 2.543 129 F HA 0.090 4.599 4.527 -0.029 0.000 0.375 129 F C 1.045 176.985 175.800 0.234 0.000 1.075 129 F CA -0.157 57.943 58.000 0.166 0.000 1.225 129 F CB -0.042 39.003 39.000 0.076 0.000 1.099 129 F HN 0.572 nan 8.300 nan 0.000 0.561 130 H N 2.339 120.993 119.070 -0.694 0.000 3.334 130 H HA 0.238 4.806 4.556 0.021 0.000 0.256 130 H C -0.655 174.305 175.328 -0.614 0.000 1.162 130 H CA -0.643 55.044 56.048 -0.601 0.000 1.030 130 H CB -1.065 28.547 29.762 -0.250 0.000 2.151 130 H HN 0.419 nan 8.280 nan 0.000 0.742 131 D N 2.797 122.529 120.400 -1.112 0.000 2.382 131 D HA 0.056 4.702 4.640 0.009 0.000 0.240 131 D C 0.066 176.134 176.300 -0.387 0.000 1.146 131 D CA 0.587 54.231 54.000 -0.592 0.000 0.897 131 D CB 1.602 42.311 40.800 -0.151 0.000 1.197 131 D HN 0.533 nan 8.370 nan 0.000 0.432 132 D N 0.093 120.388 120.400 -0.174 0.000 2.388 132 D HA 0.040 4.686 4.640 0.009 0.000 0.254 132 D C 1.112 177.441 176.300 0.049 0.000 1.111 132 D CA -0.660 53.309 54.000 -0.052 0.000 0.993 132 D CB 0.940 41.716 40.800 -0.040 0.000 1.118 132 D HN 0.121 nan 8.370 nan 0.000 0.502 133 I N 0.051 120.671 120.570 0.084 0.000 2.264 133 I HA -0.234 3.942 4.170 0.009 0.000 0.248 133 I C 1.872 178.062 176.117 0.120 0.000 1.111 133 I CA 1.735 63.100 61.300 0.108 0.000 1.382 133 I CB -0.715 37.342 38.000 0.094 0.000 1.060 133 I HN 0.528 nan 8.210 nan 0.000 0.418 134 H N -0.071 119.007 119.070 0.014 0.000 2.265 134 H HA -0.175 4.391 4.556 0.016 0.000 0.293 134 H C 2.554 177.892 175.328 0.018 0.000 1.089 134 H CA 2.316 58.372 56.048 0.012 0.000 1.244 134 H CB -0.412 29.351 29.762 0.001 0.000 1.355 134 H HN 0.309 nan 8.280 nan 0.000 0.485 135 S N -0.921 114.855 115.700 0.127 0.000 2.359 135 S HA -0.165 4.311 4.470 0.009 0.000 0.224 135 S C 2.476 177.112 174.600 0.060 0.000 1.035 135 S CA 1.300 59.540 58.200 0.067 0.000 1.018 135 S CB -0.448 62.773 63.200 0.035 0.000 0.876 135 S HN 0.210 nan 8.310 nan 0.000 0.448 136 V N 1.846 121.812 119.914 0.088 0.000 2.407 136 V HA -0.186 3.939 4.120 0.009 0.000 0.248 136 V C 2.453 178.566 176.094 0.031 0.000 1.055 136 V CA 1.943 64.294 62.300 0.084 0.000 1.049 136 V CB -0.667 31.230 31.823 0.123 0.000 0.662 136 V HN 0.395 nan 8.190 nan 0.000 0.455 137 R N -0.174 120.331 120.500 0.009 0.000 2.096 137 R HA -0.145 4.201 4.340 0.009 0.000 0.235 137 R C 2.579 178.867 176.300 -0.020 0.000 1.127 137 R CA 1.259 57.346 56.100 -0.022 0.000 0.968 137 R CB -0.176 30.081 30.300 -0.071 0.000 0.861 137 R HN 0.330 nan 8.270 nan 0.000 0.440 138 R N 0.138 120.623 120.500 -0.026 0.000 2.091 138 R HA -0.112 4.233 4.340 0.009 0.000 0.238 138 R C 2.230 178.546 176.300 0.027 0.000 1.136 138 R CA 1.495 57.592 56.100 -0.005 0.000 0.959 138 R CB -0.660 29.644 30.300 0.005 0.000 0.856 138 R HN 0.188 nan 8.270 nan 0.000 0.437 139 V N 1.122 121.057 119.914 0.034 0.000 2.343 139 V HA -0.245 3.880 4.120 0.009 0.000 0.247 139 V C 2.425 178.537 176.094 0.030 0.000 1.051 139 V CA 1.511 63.836 62.300 0.041 0.000 1.036 139 V CB -0.331 31.522 31.823 0.051 0.000 0.654 139 V HN 0.233 nan 8.190 nan 0.000 0.451 140 M N -1.027 118.589 119.600 0.027 0.000 2.349 140 M HA -0.005 4.481 4.480 0.009 0.000 0.266 140 M C 2.151 178.521 176.300 0.117 0.000 1.076 140 M CA 1.140 56.470 55.300 0.050 0.000 1.126 140 M CB -0.929 31.675 32.600 0.006 0.000 1.392 140 M HN 0.402 nan 8.290 nan 0.000 0.440 141 E N 0.259 120.504 120.200 0.076 0.000 2.015 141 E HA -0.105 4.250 4.350 0.009 0.000 0.191 141 E C 2.253 178.916 176.600 0.104 0.000 0.991 141 E CA 1.302 57.750 56.400 0.079 0.000 0.802 141 E CB -0.326 29.403 29.700 0.049 0.000 0.759 141 E HN 0.295 nan 8.360 nan 0.000 0.447 142 V N 2.207 122.182 119.914 0.102 0.000 2.283 142 V HA -0.197 3.928 4.120 0.009 0.000 0.243 142 V C 1.893 178.028 176.094 0.069 0.000 1.039 142 V CA 1.779 64.168 62.300 0.149 0.000 1.016 142 V CB -0.627 31.274 31.823 0.130 0.000 0.650 142 V HN 0.138 nan 8.190 nan 0.000 0.449 143 N N -0.782 117.901 118.700 -0.028 0.000 2.244 143 N HA -0.091 4.655 4.740 0.009 0.000 0.183 143 N C 1.335 176.623 175.510 -0.369 0.000 1.016 143 N CA 1.478 54.402 53.050 -0.209 0.000 0.866 143 N CB -0.124 38.279 38.487 -0.141 0.000 0.980 143 N HN 0.601 nan 8.380 nan 0.000 0.430 144 F N -0.781 119.015 119.950 -0.257 0.000 2.463 144 F HA 0.274 4.807 4.527 0.011 0.000 0.271 144 F C 1.677 177.437 175.800 -0.066 0.000 0.888 144 F CA -0.296 57.562 58.000 -0.238 0.000 1.149 144 F CB -0.639 38.244 39.000 -0.194 0.000 1.071 144 F HN -0.162 nan 8.300 nan 0.000 0.802 145 L N 1.094 122.251 121.223 -0.109 0.000 2.083 145 L HA -0.113 4.233 4.340 0.009 0.000 0.209 145 L C 2.630 179.413 176.870 -0.145 0.000 1.083 145 L CA 2.368 57.067 54.840 -0.235 0.000 0.752 145 L CB -1.002 41.058 42.059 0.001 0.000 0.899 145 L HN 0.444 nan 8.230 nan 0.000 0.433 146 S N -2.069 113.672 115.700 0.068 0.000 2.399 146 S HA -0.220 4.255 4.470 0.009 0.000 0.231 146 S C 2.025 176.759 174.600 0.224 0.000 1.022 146 S CA 0.957 59.265 58.200 0.180 0.000 0.983 146 S CB -0.873 62.538 63.200 0.352 0.000 0.803 146 S HN 0.464 nan 8.310 nan 0.000 0.480 147 Y N 1.858 122.152 120.300 -0.009 0.000 2.200 147 Y HA 0.058 4.620 4.550 0.020 0.000 0.290 147 Y C 2.802 178.784 175.900 0.137 0.000 1.137 147 Y CA 0.250 58.416 58.100 0.110 0.000 1.163 147 Y CB -0.957 37.614 38.460 0.185 0.000 0.988 147 Y HN 0.140 nan 8.280 nan 0.000 0.518 148 V N -1.224 118.657 119.914 -0.055 0.000 2.358 148 V HA -0.243 3.882 4.120 0.009 0.000 0.246 148 V C 2.310 178.375 176.094 -0.049 0.000 1.047 148 V CA 1.448 63.589 62.300 -0.266 0.000 1.035 148 V CB -0.923 30.347 31.823 -0.921 0.000 0.658 148 V HN 0.200 nan 8.190 nan 0.000 0.452 149 V N -0.396 119.486 119.914 -0.054 0.000 2.287 149 V HA -0.333 3.792 4.120 0.009 0.000 0.248 149 V C 2.319 178.434 176.094 0.035 0.000 1.053 149 V CA 2.525 64.822 62.300 -0.006 0.000 1.027 149 V CB -0.504 31.318 31.823 -0.001 0.000 0.646 149 V HN 0.472 nan 8.190 nan 0.000 0.447 150 M N 0.193 119.828 119.600 0.058 0.000 2.288 150 M HA -0.086 4.400 4.480 0.009 0.000 0.266 150 M C 2.434 178.776 176.300 0.071 0.000 1.072 150 M CA 1.724 57.055 55.300 0.053 0.000 1.132 150 M CB -0.462 32.165 32.600 0.044 0.000 1.386 150 M HN 0.559 nan 8.290 nan 0.000 0.432 151 S N -0.483 115.299 115.700 0.136 0.000 2.402 151 S HA -0.102 4.374 4.470 0.009 0.000 0.229 151 S C 1.801 176.483 174.600 0.138 0.000 1.021 151 S CA 1.673 59.979 58.200 0.176 0.000 0.974 151 S CB -0.875 62.559 63.200 0.390 0.000 0.800 151 S HN 0.364 nan 8.310 nan 0.000 0.484 152 T N 2.637 117.266 114.554 0.125 0.000 2.737 152 T HA 0.135 4.490 4.350 0.009 0.000 0.265 152 T C 2.249 176.976 174.700 0.046 0.000 1.038 152 T CA 1.380 63.531 62.100 0.085 0.000 1.144 152 T CB -0.806 68.104 68.868 0.069 0.000 0.866 152 T HN 0.627 nan 8.240 nan 0.000 0.434 153 A N 1.344 124.183 122.820 0.031 0.000 1.898 153 A HA 0.243 4.568 4.320 0.009 0.000 0.216 153 A C 2.543 180.123 177.584 -0.007 0.000 1.181 153 A CA 1.658 53.697 52.037 0.003 0.000 0.620 153 A CB -0.923 18.071 19.000 -0.011 0.000 0.819 153 A HN 0.497 nan 8.150 nan 0.000 0.442 154 A N -0.874 121.948 122.820 0.003 0.000 2.119 154 A HA 0.154 4.480 4.320 0.009 0.000 0.216 154 A C 1.955 179.539 177.584 0.001 0.000 1.152 154 A CA 1.251 53.282 52.037 -0.010 0.000 0.708 154 A CB -0.462 18.536 19.000 -0.003 0.000 0.805 154 A HN 0.534 nan 8.150 nan 0.000 0.460 155 L N 0.729 121.964 121.223 0.019 0.000 2.013 155 L HA -0.088 4.257 4.340 0.009 0.000 0.212 155 L C -0.759 176.114 176.870 0.005 0.000 1.073 155 L CA 2.495 57.349 54.840 0.022 0.000 0.753 155 L CB -1.350 40.729 42.059 0.033 0.000 0.890 155 L HN 0.156 nan 8.230 nan 0.000 0.432 156 P HA -0.183 nan 4.420 nan 0.000 0.215 156 P C 2.044 179.335 177.300 -0.015 0.000 1.157 156 P CA 1.865 64.959 63.100 -0.009 0.000 0.868 156 P CB -0.105 31.587 31.700 -0.014 0.000 0.788 157 M N -1.701 117.886 119.600 -0.022 0.000 2.175 157 M HA -0.107 4.379 4.480 0.009 0.000 0.264 157 M C 2.074 178.364 176.300 -0.018 0.000 1.063 157 M CA 1.623 56.907 55.300 -0.026 0.000 1.119 157 M CB -0.867 31.709 32.600 -0.040 0.000 1.377 157 M HN -0.089 nan 8.290 nan 0.000 0.415 158 L N -0.186 121.030 121.223 -0.011 0.000 2.141 158 L HA -0.193 4.153 4.340 0.009 0.000 0.209 158 L C 2.379 179.249 176.870 -0.001 0.000 1.094 158 L CA 1.168 56.006 54.840 -0.004 0.000 0.763 158 L CB -0.561 41.500 42.059 0.004 0.000 0.908 158 L HN 0.290 nan 8.230 nan 0.000 0.437 159 K N -0.320 120.078 120.400 -0.003 0.000 2.025 159 K HA -0.218 4.108 4.320 0.009 0.000 0.207 159 K C 2.134 178.730 176.600 -0.006 0.000 1.049 159 K CA 1.118 57.403 56.287 -0.004 0.000 0.933 159 K CB -0.124 32.373 32.500 -0.005 0.000 0.714 159 K HN 0.044 nan 8.250 nan 0.000 0.438 160 Q N 0.997 120.791 119.800 -0.010 0.000 2.197 160 Q HA -0.160 4.186 4.340 0.009 0.000 0.207 160 Q C 1.650 177.644 176.000 -0.010 0.000 0.984 160 Q CA 2.193 57.988 55.803 -0.012 0.000 0.869 160 Q CB -0.040 28.688 28.738 -0.018 0.000 0.906 160 Q HN 0.306 nan 8.270 nan 0.000 0.426 161 S N -2.271 113.424 115.700 -0.008 0.000 2.603 161 S HA 0.187 4.662 4.470 0.009 0.000 0.232 161 S C -0.067 174.534 174.600 0.001 0.000 1.016 161 S CA 0.101 58.298 58.200 -0.004 0.000 0.976 161 S CB -0.279 62.918 63.200 -0.005 0.000 0.921 161 S HN 0.558 nan 8.310 nan 0.000 0.516 162 N N 1.478 120.178 118.700 0.001 0.000 2.727 162 N HA -0.139 4.607 4.740 0.009 0.000 0.249 162 N C 0.615 176.130 175.510 0.009 0.000 1.048 162 N CA -0.006 53.047 53.050 0.005 0.000 0.714 162 N CB -1.316 37.174 38.487 0.006 0.000 0.959 162 N HN 0.676 nan 8.380 nan 0.000 0.544 163 G N -0.580 108.224 108.800 0.007 0.000 2.481 163 G HA2 0.521 4.486 3.960 0.009 0.000 0.251 163 G HA3 0.521 4.486 3.960 0.009 0.000 0.251 163 G C -0.133 174.773 174.900 0.010 0.000 1.492 163 G CA 0.049 45.154 45.100 0.009 0.000 1.060 163 G HN 0.197 nan 8.290 nan 0.000 0.553 164 S N -1.550 114.154 115.700 0.007 0.000 2.564 164 S HA 0.567 5.043 4.470 0.009 0.000 0.274 164 S C -0.894 173.698 174.600 -0.013 0.000 1.124 164 S CA -0.369 57.831 58.200 0.001 0.000 0.869 164 S CB 1.728 64.930 63.200 0.004 0.000 1.105 164 S HN 0.443 nan 8.310 nan 0.000 0.472 165 I N 1.707 122.261 120.570 -0.027 0.000 2.474 165 I HA 0.675 4.851 4.170 0.009 0.000 0.294 165 I C -0.235 175.824 176.117 -0.098 0.000 1.005 165 I CA -0.776 60.485 61.300 -0.064 0.000 1.113 165 I CB 1.775 39.732 38.000 -0.071 0.000 1.289 165 I HN 0.695 nan 8.210 nan 0.000 0.436 166 A N 6.249 128.998 122.820 -0.118 0.000 2.304 166 A HA 0.728 5.053 4.320 0.009 0.000 0.314 166 A C -0.849 176.636 177.584 -0.165 0.000 1.187 166 A CA -0.479 51.485 52.037 -0.122 0.000 0.810 166 A CB 1.162 20.111 19.000 -0.085 0.000 1.183 166 A HN 0.427 nan 8.150 nan 0.000 0.487 167 V N 4.815 124.621 119.914 -0.180 0.000 2.334 167 V HA 0.230 4.356 4.120 0.009 0.000 0.281 167 V C -0.305 175.773 176.094 -0.027 0.000 1.016 167 V CA -0.580 61.638 62.300 -0.137 0.000 0.832 167 V CB 1.040 32.680 31.823 -0.305 0.000 0.999 167 V HN 0.699 nan 8.190 nan 0.000 0.439 168 I N 4.141 124.749 120.570 0.062 0.000 2.421 168 I HA 0.275 4.451 4.170 0.009 0.000 0.291 168 I C 0.713 176.846 176.117 0.026 0.000 1.089 168 I CA 1.001 62.324 61.300 0.039 0.000 1.354 168 I CB 0.263 38.304 38.000 0.069 0.000 1.413 168 I HN 0.627 nan 8.210 nan 0.000 0.513 169 S N 4.305 119.983 115.700 -0.037 0.000 2.776 169 S HA 0.686 5.162 4.470 0.009 0.000 0.306 169 S C -0.180 174.382 174.600 -0.064 0.000 1.114 169 S CA -0.360 57.795 58.200 -0.076 0.000 0.973 169 S CB 1.795 64.933 63.200 -0.103 0.000 1.250 169 S HN 0.661 nan 8.310 nan 0.000 0.549 170 S N -0.205 115.449 115.700 -0.077 0.000 2.599 170 S HA 0.513 4.988 4.470 0.009 0.000 0.294 170 S C 1.035 175.622 174.600 -0.022 0.000 1.094 170 S CA -0.722 57.471 58.200 -0.012 0.000 0.931 170 S CB 0.810 64.060 63.200 0.083 0.000 1.093 170 S HN 0.638 nan 8.310 nan 0.000 0.488 171 L N 2.201 123.431 121.223 0.011 0.000 2.189 171 L HA -0.123 4.222 4.340 0.009 0.000 0.214 171 L C 2.466 179.465 176.870 0.215 0.000 1.097 171 L CA 1.592 56.492 54.840 0.100 0.000 0.764 171 L CB -0.572 41.572 42.059 0.142 0.000 0.900 171 L HN 0.815 nan 8.230 nan 0.000 0.436 172 A N -0.256 122.673 122.820 0.182 0.000 2.239 172 A HA 0.079 4.405 4.320 0.009 0.000 0.209 172 A C 2.008 179.779 177.584 0.313 0.000 1.171 172 A CA 1.039 53.273 52.037 0.327 0.000 0.768 172 A CB -0.578 18.601 19.000 0.297 0.000 0.790 172 A HN 0.426 nan 8.150 nan 0.000 0.478 173 G N -1.608 107.237 108.800 0.075 0.000 3.233 173 G HA2 0.212 4.178 3.960 0.009 0.000 0.234 173 G HA3 0.212 4.178 3.960 0.009 0.000 0.234 173 G C 1.168 175.673 174.900 -0.660 0.000 1.137 173 G CA 0.042 45.046 45.100 -0.161 0.000 0.763 173 G HN 0.280 nan 8.290 nan 0.000 0.549 174 K N -0.427 119.788 120.400 -0.308 0.000 2.504 174 K HA 0.246 4.572 4.320 0.009 0.000 0.203 174 K C 0.471 177.084 176.600 0.023 0.000 1.350 174 K CA 0.481 56.594 56.287 -0.290 0.000 0.953 174 K CB 1.325 33.798 32.500 -0.046 0.000 1.243 174 K HN 0.317 nan 8.250 nan 0.000 0.534 175 V N -0.911 119.158 119.914 0.259 0.000 3.182 175 V HA 0.654 4.779 4.120 0.009 0.000 0.308 175 V C -0.609 175.695 176.094 0.349 0.000 1.240 175 V CA -0.928 61.546 62.300 0.290 0.000 1.063 175 V CB 1.530 33.422 31.823 0.115 0.000 1.076 175 V HN 0.181 nan 8.190 nan 0.000 0.446 176 T N -0.407 114.214 114.554 0.112 0.000 2.824 176 T HA 0.796 5.152 4.350 0.009 0.000 0.280 176 T C -1.281 173.357 174.700 -0.103 0.000 0.995 176 T CA -0.326 61.828 62.100 0.089 0.000 1.009 176 T CB 1.081 69.943 68.868 -0.010 0.000 0.955 176 T HN 0.707 nan 8.240 nan 0.000 0.452 177 Y N 1.997 122.342 120.300 0.074 0.000 2.446 177 Y HA 0.563 5.116 4.550 0.006 0.000 0.345 177 Y C -2.061 173.865 175.900 0.044 0.000 0.984 177 Y CA -2.603 55.532 58.100 0.058 0.000 1.058 177 Y CB 1.320 39.822 38.460 0.070 0.000 1.220 177 Y HN 0.574 nan 8.280 nan 0.000 0.455 178 P HA 0.125 nan 4.420 nan 0.000 0.271 178 P C -0.025 177.346 177.300 0.119 0.000 1.233 178 P CA 0.031 63.196 63.100 0.108 0.000 0.789 178 P CB 0.822 32.565 31.700 0.072 0.000 0.951 179 M N -2.021 117.641 119.600 0.102 0.000 2.970 179 M HA -0.168 4.317 4.480 0.009 0.000 0.202 179 M C 0.294 176.657 176.300 0.105 0.000 0.601 179 M CA 0.512 55.872 55.300 0.100 0.000 0.767 179 M CB -1.935 30.706 32.600 0.069 0.000 2.747 179 M HN 0.184 nan 8.290 nan 0.000 0.312 180 V N -0.715 119.271 119.914 0.119 0.000 3.070 180 V HA 0.483 4.609 4.120 0.009 0.000 0.355 180 V C 1.362 177.552 176.094 0.160 0.000 1.400 180 V CA 0.864 63.245 62.300 0.135 0.000 1.170 180 V CB 0.870 32.765 31.823 0.120 0.000 1.169 180 V HN 0.428 nan 8.190 nan 0.000 0.554 181 A N 1.313 124.184 122.820 0.084 0.000 1.902 181 A HA 0.015 4.340 4.320 0.009 0.000 0.217 181 A C 0.103 177.641 177.584 -0.077 0.000 1.181 181 A CA 2.079 54.093 52.037 -0.039 0.000 0.623 181 A CB -1.285 17.618 19.000 -0.160 0.000 0.818 181 A HN 0.597 nan 8.150 nan 0.000 0.443 182 P HA -0.168 nan 4.420 nan 0.000 0.214 182 P C 1.569 178.899 177.300 0.050 0.000 1.162 182 P CA 1.223 64.321 63.100 -0.003 0.000 0.879 182 P CB -0.254 31.507 31.700 0.103 0.000 0.786 183 Y N 0.660 120.953 120.300 -0.010 0.000 2.081 183 Y HA -0.244 4.307 4.550 0.002 0.000 0.280 183 Y C 2.696 178.600 175.900 0.007 0.000 1.163 183 Y CA 2.295 60.393 58.100 -0.004 0.000 1.135 183 Y CB -1.035 37.430 38.460 0.009 0.000 0.970 183 Y HN -0.105 nan 8.280 nan 0.000 0.498 184 S N -0.096 115.660 115.700 0.093 0.000 2.419 184 S HA -0.158 4.318 4.470 0.009 0.000 0.233 184 S C 2.113 176.706 174.600 -0.011 0.000 1.016 184 S CA 1.025 59.255 58.200 0.050 0.000 0.974 184 S CB -0.758 62.511 63.200 0.115 0.000 0.786 184 S HN 0.642 nan 8.310 nan 0.000 0.492 185 A N 1.302 124.062 122.820 -0.100 0.000 1.872 185 A HA -0.015 4.311 4.320 0.009 0.000 0.214 185 A C 2.445 179.954 177.584 -0.124 0.000 1.187 185 A CA 1.923 53.873 52.037 -0.144 0.000 0.614 185 A CB -1.254 17.637 19.000 -0.182 0.000 0.826 185 A HN 0.791 nan 8.150 nan 0.000 0.442 186 S N -0.402 115.208 115.700 -0.150 0.000 2.382 186 S HA -0.172 4.304 4.470 0.009 0.000 0.228 186 S C 1.901 176.414 174.600 -0.145 0.000 1.027 186 S CA 1.649 59.748 58.200 -0.170 0.000 0.991 186 S CB -0.244 62.870 63.200 -0.143 0.000 0.823 186 S HN 0.323 nan 8.310 nan 0.000 0.469 187 K N 1.023 121.319 120.400 -0.173 0.000 2.001 187 K HA 0.235 4.560 4.320 0.009 0.000 0.208 187 K C 1.615 178.216 176.600 0.002 0.000 1.048 187 K CA 1.133 57.334 56.287 -0.143 0.000 0.932 187 K CB -1.119 31.238 32.500 -0.239 0.000 0.715 187 K HN 0.421 nan 8.250 nan 0.000 0.437 188 F N 0.758 120.633 119.950 -0.124 0.000 2.161 188 F HA -0.192 4.342 4.527 0.011 0.000 0.300 188 F C 2.062 177.815 175.800 -0.079 0.000 1.089 188 F CA 1.396 59.350 58.000 -0.076 0.000 1.282 188 F CB -0.577 38.374 39.000 -0.082 0.000 1.010 188 F HN 0.050 nan 8.300 nan 0.000 0.485 189 A N -0.579 122.244 122.820 0.005 0.000 2.121 189 A HA -0.056 4.270 4.320 0.009 0.000 0.218 189 A C 2.178 179.808 177.584 0.077 0.000 1.154 189 A CA 1.049 52.960 52.037 -0.209 0.000 0.679 189 A CB -0.792 17.727 19.000 -0.802 0.000 0.795 189 A HN 0.417 nan 8.150 nan 0.000 0.458 190 L N -1.046 120.306 121.223 0.216 0.000 2.068 190 L HA -0.089 4.256 4.340 0.009 0.000 0.204 190 L C 2.386 179.504 176.870 0.414 0.000 1.076 190 L CA 1.355 56.474 54.840 0.465 0.000 0.753 190 L CB -0.434 41.812 42.059 0.312 0.000 0.910 190 L HN 0.340 nan 8.230 nan 0.000 0.439 191 D N 0.254 120.764 120.400 0.182 0.000 2.123 191 D HA -0.156 4.490 4.640 0.009 0.000 0.196 191 D C 2.069 178.449 176.300 0.132 0.000 0.992 191 D CA 1.571 55.635 54.000 0.107 0.000 0.833 191 D CB -0.109 40.656 40.800 -0.057 0.000 0.954 191 D HN 0.200 nan 8.370 nan 0.000 0.455 192 G N -0.539 108.338 108.800 0.128 0.000 2.453 192 G HA2 -0.275 3.691 3.960 0.009 0.000 0.215 192 G HA3 -0.275 3.691 3.960 0.009 0.000 0.215 192 G C 1.602 176.595 174.900 0.154 0.000 1.201 192 G CA 0.791 45.964 45.100 0.120 0.000 0.784 192 G HN 0.358 nan 8.290 nan 0.000 0.545 193 F N 0.808 120.793 119.950 0.057 0.000 2.026 193 F HA 0.025 4.565 4.527 0.021 0.000 0.296 193 F C 2.358 178.110 175.800 -0.080 0.000 1.133 193 F CA 1.489 59.468 58.000 -0.036 0.000 1.188 193 F CB -0.416 38.542 39.000 -0.070 0.000 0.968 193 F HN 0.098 nan 8.300 nan 0.000 0.476 194 F N 0.163 120.186 119.950 0.122 0.000 2.325 194 F HA -0.097 4.434 4.527 0.007 0.000 0.299 194 F C 2.693 178.444 175.800 -0.082 0.000 1.090 194 F CA 1.326 59.303 58.000 -0.038 0.000 1.392 194 F CB -1.192 37.887 39.000 0.131 0.000 1.053 194 F HN -0.086 nan 8.300 nan 0.000 0.521 195 S N -0.570 115.208 115.700 0.131 0.000 2.383 195 S HA -0.178 4.297 4.470 0.009 0.000 0.229 195 S C 2.143 176.729 174.600 -0.023 0.000 1.030 195 S CA 1.846 60.075 58.200 0.049 0.000 1.002 195 S CB -0.513 62.715 63.200 0.048 0.000 0.829 195 S HN 0.389 nan 8.310 nan 0.000 0.467 196 T N 2.759 117.265 114.554 -0.080 0.000 2.674 196 T HA -0.018 4.338 4.350 0.009 0.000 0.265 196 T C 1.747 176.343 174.700 -0.173 0.000 1.039 196 T CA 0.984 63.010 62.100 -0.122 0.000 1.150 196 T CB -0.321 68.457 68.868 -0.150 0.000 0.864 196 T HN 0.209 nan 8.240 nan 0.000 0.427 197 I N 1.582 121.975 120.570 -0.294 0.000 2.194 197 I HA -0.163 4.012 4.170 0.009 0.000 0.246 197 I C 2.545 178.603 176.117 -0.098 0.000 1.093 197 I CA 1.340 62.490 61.300 -0.250 0.000 1.355 197 I CB -1.187 36.614 38.000 -0.330 0.000 1.046 197 I HN 0.249 nan 8.210 nan 0.000 0.413 198 R N 0.599 121.073 120.500 -0.044 0.000 2.080 198 R HA -0.192 4.154 4.340 0.009 0.000 0.236 198 R C 2.301 178.597 176.300 -0.008 0.000 1.137 198 R CA 2.541 58.637 56.100 -0.007 0.000 0.943 198 R CB -0.342 29.959 30.300 0.001 0.000 0.846 198 R HN 0.318 nan 8.270 nan 0.000 0.431 199 T N 0.807 115.341 114.554 -0.032 0.000 2.684 199 T HA -0.158 4.197 4.350 0.009 0.000 0.267 199 T C 1.563 176.244 174.700 -0.031 0.000 1.036 199 T CA 1.840 63.930 62.100 -0.017 0.000 1.148 199 T CB -0.214 68.625 68.868 -0.048 0.000 0.863 199 T HN 0.460 nan 8.240 nan 0.000 0.436 200 E N 0.593 120.736 120.200 -0.094 0.000 2.110 200 E HA -0.024 4.331 4.350 0.009 0.000 0.193 200 E C 2.203 178.724 176.600 -0.131 0.000 0.988 200 E CA 0.709 57.021 56.400 -0.146 0.000 0.804 200 E CB -0.269 29.349 29.700 -0.137 0.000 0.745 200 E HN 0.425 nan 8.360 nan 0.000 0.458 201 L N -0.035 121.150 121.223 -0.064 0.000 2.131 201 L HA -0.190 4.156 4.340 0.009 0.000 0.210 201 L C 2.442 179.297 176.870 -0.026 0.000 1.092 201 L CA 1.010 55.826 54.840 -0.040 0.000 0.759 201 L CB -0.341 41.717 42.059 -0.002 0.000 0.903 201 L HN 0.232 nan 8.230 nan 0.000 0.435 202 Y N 1.345 121.567 120.300 -0.129 0.000 2.243 202 Y HA -0.125 4.431 4.550 0.009 0.000 0.293 202 Y C 2.334 178.131 175.900 -0.170 0.000 1.124 202 Y CA 1.379 59.411 58.100 -0.115 0.000 1.159 202 Y CB -0.053 38.356 38.460 -0.085 0.000 1.008 202 Y HN 0.146 nan 8.280 nan 0.000 0.527 203 I N -1.219 119.122 120.570 -0.380 0.000 3.291 203 I HA 0.020 4.196 4.170 0.009 0.000 0.279 203 I C 1.208 176.888 176.117 -0.728 0.000 1.294 203 I CA 1.489 62.355 61.300 -0.723 0.000 1.428 203 I CB -0.745 36.639 38.000 -1.025 0.000 1.070 203 I HN 0.346 nan 8.210 nan 0.000 0.478 204 T N -2.655 111.639 114.554 -0.434 0.000 3.044 204 T HA 0.273 4.629 4.350 0.009 0.000 0.260 204 T C 0.559 175.160 174.700 -0.165 0.000 1.019 204 T CA -0.458 61.480 62.100 -0.270 0.000 0.921 204 T CB -0.073 68.672 68.868 -0.204 0.000 1.053 204 T HN 0.404 nan 8.240 nan 0.000 0.533 205 K N 0.762 121.049 120.400 -0.188 0.000 3.162 205 K HA -0.101 4.224 4.320 0.009 0.000 0.268 205 K C -0.701 175.858 176.600 -0.068 0.000 1.062 205 K CA 0.121 56.333 56.287 -0.124 0.000 0.769 205 K CB -2.316 30.126 32.500 -0.097 0.000 1.274 205 K HN 0.405 nan 8.250 nan 0.000 0.478 206 V N 1.150 121.031 119.914 -0.055 0.000 2.427 206 V HA 0.106 4.232 4.120 0.009 0.000 0.286 206 V C 0.924 177.016 176.094 -0.002 0.000 1.034 206 V CA -0.506 61.779 62.300 -0.026 0.000 0.893 206 V CB 1.515 33.323 31.823 -0.025 0.000 0.982 206 V HN 0.328 nan 8.190 nan 0.000 0.452 207 N N 3.622 122.323 118.700 0.002 0.000 2.802 207 N HA 0.243 4.988 4.740 0.009 0.000 0.288 207 N C -0.802 174.717 175.510 0.016 0.000 1.268 207 N CA -0.048 53.010 53.050 0.014 0.000 1.035 207 N CB 0.228 38.721 38.487 0.010 0.000 1.353 207 N HN 0.492 nan 8.380 nan 0.000 0.522 208 V N 1.034 120.958 119.914 0.018 0.000 2.448 208 V HA 0.416 4.541 4.120 0.009 0.000 0.295 208 V C 0.013 176.121 176.094 0.024 0.000 1.025 208 V CA -0.870 61.442 62.300 0.019 0.000 0.859 208 V CB 1.472 33.306 31.823 0.018 0.000 0.988 208 V HN 0.441 nan 8.190 nan 0.000 0.431 209 S N 5.824 121.536 115.700 0.020 0.000 2.608 209 S HA 0.758 5.233 4.470 0.009 0.000 0.291 209 S C -0.808 173.796 174.600 0.006 0.000 1.146 209 S CA -0.750 57.459 58.200 0.016 0.000 1.043 209 S CB 1.683 64.891 63.200 0.014 0.000 1.037 209 S HN 0.426 nan 8.310 nan 0.000 0.520 210 I N 2.403 122.975 120.570 0.003 0.000 2.439 210 I HA 0.295 4.471 4.170 0.009 0.000 0.283 210 I C -0.431 175.670 176.117 -0.026 0.000 1.023 210 I CA -0.281 61.013 61.300 -0.011 0.000 1.100 210 I CB 1.021 39.041 38.000 0.034 0.000 1.238 210 I HN 0.702 nan 8.210 nan 0.000 0.445 211 T N 7.091 121.612 114.554 -0.055 0.000 2.801 211 T HA 0.371 4.727 4.350 0.009 0.000 0.306 211 T C -0.166 174.489 174.700 -0.074 0.000 1.020 211 T CA -0.349 61.720 62.100 -0.051 0.000 0.948 211 T CB 0.961 69.799 68.868 -0.049 0.000 0.962 211 T HN 0.269 nan 8.240 nan 0.000 0.465 212 L N 4.358 125.547 121.223 -0.057 0.000 2.281 212 L HA 0.435 4.781 4.340 0.009 0.000 0.285 212 L C -0.562 176.244 176.870 -0.106 0.000 1.074 212 L CA -0.280 54.517 54.840 -0.072 0.000 0.817 212 L CB 0.040 42.076 42.059 -0.038 0.000 1.168 212 L HN 0.689 nan 8.230 nan 0.000 0.434 213 C N 5.160 124.391 119.300 -0.115 0.000 2.251 213 C HA 0.449 4.915 4.460 0.009 0.000 0.323 213 C C 0.113 174.991 174.990 -0.185 0.000 1.241 213 C CA -1.031 57.904 59.018 -0.138 0.000 1.601 213 C CB 0.484 28.169 27.740 -0.091 0.000 2.251 213 C HN 0.538 nan 8.230 nan 0.000 0.488 214 V N 6.298 126.005 119.914 -0.344 0.000 2.304 214 V HA 0.245 4.370 4.120 0.009 0.000 0.262 214 V C -0.053 175.909 176.094 -0.220 0.000 1.061 214 V CA -0.147 61.910 62.300 -0.405 0.000 0.872 214 V CB 0.082 31.340 31.823 -0.942 0.000 1.077 214 V HN 0.580 nan 8.190 nan 0.000 0.480 215 L N 4.108 125.283 121.223 -0.079 0.000 2.357 215 L HA 0.754 5.100 4.340 0.009 0.000 0.273 215 L C 0.978 177.852 176.870 0.007 0.000 1.080 215 L CA 0.582 55.433 54.840 0.018 0.000 0.803 215 L CB 1.127 43.221 42.059 0.057 0.000 1.174 215 L HN 0.596 nan 8.230 nan 0.000 0.443 216 G N 0.823 109.627 108.800 0.007 0.000 2.583 216 G HA2 0.442 4.407 3.960 0.009 0.000 0.280 216 G HA3 0.442 4.407 3.960 0.009 0.000 0.280 216 G C -0.809 174.078 174.900 -0.022 0.000 1.376 216 G CA -0.773 44.311 45.100 -0.027 0.000 1.043 216 G HN 0.515 nan 8.290 nan 0.000 0.538 217 L N 0.388 121.585 121.223 -0.044 0.000 2.559 217 L HA 0.237 4.582 4.340 0.009 0.000 0.274 217 L C -0.488 176.383 176.870 0.001 0.000 1.205 217 L CA 0.101 54.921 54.840 -0.034 0.000 0.907 217 L CB -0.012 42.022 42.059 -0.042 0.000 1.153 217 L HN 0.123 nan 8.230 nan 0.000 0.490 218 I N 4.990 125.571 120.570 0.019 0.000 2.436 218 I HA 0.210 4.386 4.170 0.009 0.000 0.289 218 I C 0.000 176.138 176.117 0.034 0.000 1.010 218 I CA -0.762 60.571 61.300 0.054 0.000 1.098 218 I CB 1.465 39.510 38.000 0.074 0.000 1.266 218 I HN 0.626 nan 8.210 nan 0.000 0.434 219 D N 3.561 123.987 120.400 0.043 0.000 2.977 219 D HA -0.032 4.613 4.640 0.009 0.000 0.241 219 D C 0.501 176.817 176.300 0.027 0.000 1.206 219 D CA -0.241 53.777 54.000 0.029 0.000 0.902 219 D CB -0.579 40.242 40.800 0.034 0.000 1.131 219 D HN 0.555 nan 8.370 nan 0.000 0.447 220 T N -3.622 110.945 114.554 0.021 0.000 2.868 220 T HA 0.074 4.430 4.350 0.009 0.000 0.292 220 T C 1.149 175.853 174.700 0.007 0.000 1.028 220 T CA -0.653 61.456 62.100 0.015 0.000 1.059 220 T CB 2.252 71.127 68.868 0.011 0.000 0.991 220 T HN 0.230 nan 8.240 nan 0.000 0.531 221 E N 1.262 121.465 120.200 0.006 0.000 2.049 221 E HA -0.212 4.144 4.350 0.009 0.000 0.198 221 E C 1.860 178.458 176.600 -0.004 0.000 1.007 221 E CA 1.967 58.368 56.400 0.003 0.000 0.809 221 E CB -0.572 29.130 29.700 0.003 0.000 0.749 221 E HN 0.825 nan 8.360 nan 0.000 0.450 222 T N 0.844 115.395 114.554 -0.006 0.000 2.580 222 T HA -0.223 4.133 4.350 0.009 0.000 0.265 222 T C 1.942 176.629 174.700 -0.023 0.000 1.063 222 T CA 1.881 63.973 62.100 -0.013 0.000 1.170 222 T CB -0.612 68.249 68.868 -0.012 0.000 0.863 222 T HN 0.401 nan 8.240 nan 0.000 0.418 223 A N 1.584 124.387 122.820 -0.028 0.000 1.940 223 A HA -0.112 4.213 4.320 0.009 0.000 0.219 223 A C 2.333 179.897 177.584 -0.034 0.000 1.176 223 A CA 1.578 53.589 52.037 -0.044 0.000 0.631 223 A CB -0.614 18.359 19.000 -0.044 0.000 0.814 223 A HN 0.318 nan 8.150 nan 0.000 0.446 224 M N 0.299 119.888 119.600 -0.019 0.000 2.099 224 M HA -0.133 4.352 4.480 0.009 0.000 0.262 224 M C 2.106 178.397 176.300 -0.014 0.000 1.067 224 M CA 2.231 57.523 55.300 -0.014 0.000 1.124 224 M CB -1.239 31.358 32.600 -0.004 0.000 1.353 224 M HN 0.688 nan 8.290 nan 0.000 0.410 225 K N 0.237 120.629 120.400 -0.012 0.000 2.283 225 K HA 0.104 4.430 4.320 0.009 0.000 0.202 225 K C 1.837 178.427 176.600 -0.016 0.000 1.048 225 K CA 1.418 57.699 56.287 -0.011 0.000 0.948 225 K CB -0.497 31.998 32.500 -0.008 0.000 0.742 225 K HN 0.162 nan 8.250 nan 0.000 0.458 226 A N 1.551 124.357 122.820 -0.024 0.000 1.970 226 A HA -0.009 4.317 4.320 0.009 0.000 0.216 226 A C 2.276 179.840 177.584 -0.033 0.000 1.170 226 A CA 1.145 53.163 52.037 -0.031 0.000 0.645 226 A CB -0.485 18.486 19.000 -0.048 0.000 0.816 226 A HN 0.281 nan 8.150 nan 0.000 0.447 227 V N -2.502 117.392 119.914 -0.034 0.000 3.541 227 V HA 0.146 4.271 4.120 0.009 0.000 0.267 227 V C 1.099 177.183 176.094 -0.017 0.000 1.213 227 V CA 0.524 62.806 62.300 -0.029 0.000 1.149 227 V CB -1.157 30.646 31.823 -0.034 0.000 0.822 227 V HN 0.365 nan 8.190 nan 0.000 0.462 228 S N 1.701 117.392 115.700 -0.014 0.000 2.811 228 S HA 0.333 4.808 4.470 0.009 0.000 0.325 228 S C 1.588 176.184 174.600 -0.007 0.000 1.224 228 S CA 1.143 59.338 58.200 -0.009 0.000 1.125 228 S CB -0.714 62.482 63.200 -0.008 0.000 0.867 228 S HN 2.087 nan 8.310 nan 0.000 0.512 229 G N 4.153 112.950 108.800 -0.004 0.000 2.205 229 G HA2 -0.247 3.718 3.960 0.009 0.000 0.261 229 G HA3 -0.247 3.718 3.960 0.009 0.000 0.261 229 G C 0.584 175.483 174.900 -0.001 0.000 0.980 229 G CA 0.591 45.689 45.100 -0.002 0.000 0.632 229 G HN 0.719 nan 8.290 nan 0.000 0.533 230 I N -0.848 119.720 120.570 -0.002 0.000 3.366 230 I HA 0.264 4.440 4.170 0.009 0.000 0.267 230 I C 0.616 176.737 176.117 0.007 0.000 1.149 230 I CA 0.278 61.579 61.300 0.001 0.000 1.436 230 I CB 0.494 38.493 38.000 -0.002 0.000 1.379 230 I HN -0.003 nan 8.210 nan 0.000 0.460 231 V N 1.923 121.838 119.914 0.002 0.000 2.448 231 V HA 0.219 4.345 4.120 0.009 0.000 0.295 231 V C -0.543 175.554 176.094 0.005 0.000 1.025 231 V CA -0.513 61.791 62.300 0.007 0.000 0.859 231 V CB 1.296 33.117 31.823 -0.003 0.000 0.988 231 V HN 0.286 nan 8.190 nan 0.000 0.431 232 N N 3.537 122.244 118.700 0.011 0.000 3.044 232 N HA 0.624 5.369 4.740 0.009 0.000 0.254 232 N C -0.331 175.186 175.510 0.012 0.000 1.253 232 N CA -0.156 52.900 53.050 0.009 0.000 0.944 232 N CB 0.542 39.035 38.487 0.009 0.000 1.217 232 N HN 0.849 nan 8.380 nan 0.000 0.498 233 A N 1.496 124.321 122.820 0.007 0.000 2.387 233 A HA 0.508 4.833 4.320 0.009 0.000 0.303 233 A C -0.744 176.840 177.584 -0.000 0.000 1.145 233 A CA -0.688 51.354 52.037 0.008 0.000 0.801 233 A CB 1.267 20.273 19.000 0.010 0.000 1.342 233 A HN 0.479 nan 8.150 nan 0.000 0.440 234 Q N 0.520 120.318 119.800 -0.003 0.000 2.267 234 Q HA 0.522 4.868 4.340 0.009 0.000 0.255 234 Q C 0.089 176.080 176.000 -0.015 0.000 0.923 234 Q CA -0.118 55.681 55.803 -0.007 0.000 0.925 234 Q CB 1.498 30.232 28.738 -0.008 0.000 1.195 234 Q HN 0.795 nan 8.270 nan 0.000 0.417 235 A N 2.383 125.199 122.820 -0.008 0.000 2.304 235 A HA 0.506 4.832 4.320 0.009 0.000 0.271 235 A C 0.019 177.601 177.584 -0.004 0.000 1.091 235 A CA -0.338 51.696 52.037 -0.005 0.000 0.812 235 A CB 0.631 19.636 19.000 0.009 0.000 1.056 235 A HN 0.652 nan 8.150 nan 0.000 0.489 236 S N 1.910 117.611 115.700 0.001 0.000 2.616 236 S HA 0.575 5.050 4.470 0.009 0.000 0.277 236 S C -2.526 172.160 174.600 0.144 0.000 1.234 236 S CA -0.949 57.273 58.200 0.036 0.000 1.028 236 S CB 0.940 64.089 63.200 -0.085 0.000 0.988 236 S HN 0.647 nan 8.310 nan 0.000 0.522 237 P HA 0.173 nan 4.420 nan 0.000 0.276 237 P C 0.200 177.587 177.300 0.145 0.000 1.235 237 P CA -0.424 62.762 63.100 0.144 0.000 0.772 237 P CB 0.632 32.407 31.700 0.125 0.000 0.871 238 K N 2.657 123.115 120.400 0.096 0.000 2.097 238 K HA -0.179 4.146 4.320 0.009 0.000 0.206 238 K C 1.054 177.681 176.600 0.046 0.000 1.049 238 K CA 1.468 57.795 56.287 0.066 0.000 0.933 238 K CB -0.358 32.175 32.500 0.056 0.000 0.717 238 K HN 0.164 nan 8.250 nan 0.000 0.442 239 E N 1.355 121.605 120.200 0.084 0.000 2.077 239 E HA -0.184 4.171 4.350 0.009 0.000 0.193 239 E C 2.010 178.648 176.600 0.062 0.000 0.989 239 E CA 1.576 58.069 56.400 0.155 0.000 0.800 239 E CB -0.021 29.779 29.700 0.167 0.000 0.746 239 E HN 0.568 nan 8.360 nan 0.000 0.452 240 E N -0.055 120.128 120.200 -0.028 0.000 2.028 240 E HA -0.189 4.167 4.350 0.009 0.000 0.190 240 E C 2.082 178.393 176.600 -0.483 0.000 0.984 240 E CA 1.108 57.404 56.400 -0.173 0.000 0.800 240 E CB -0.236 29.441 29.700 -0.039 0.000 0.758 240 E HN 0.342 nan 8.360 nan 0.000 0.448 241 C N 0.880 119.813 119.300 -0.611 0.000 2.363 241 C HA -0.269 4.197 4.460 0.009 0.000 0.274 241 C C 2.906 177.614 174.990 -0.470 0.000 1.183 241 C CA 1.957 60.480 59.018 -0.826 0.000 1.771 241 C CB -1.323 26.274 27.740 -0.238 0.000 2.059 241 C HN 0.622 nan 8.230 nan 0.000 0.455 242 A N -0.302 122.349 122.820 -0.282 0.000 1.892 242 A HA -0.156 4.170 4.320 0.009 0.000 0.218 242 A C 2.126 179.490 177.584 -0.366 0.000 1.188 242 A CA 2.083 53.984 52.037 -0.227 0.000 0.631 242 A CB -0.902 18.053 19.000 -0.074 0.000 0.822 242 A HN 0.708 nan 8.150 nan 0.000 0.447 243 L N -0.463 120.442 121.223 -0.529 0.000 2.093 243 L HA -0.098 4.248 4.340 0.009 0.000 0.208 243 L C 2.118 178.706 176.870 -0.471 0.000 1.085 243 L CA 1.987 56.472 54.840 -0.591 0.000 0.755 243 L CB -0.449 41.255 42.059 -0.593 0.000 0.904 243 L HN 0.325 nan 8.230 nan 0.000 0.435 244 E N -0.197 119.736 120.200 -0.444 0.000 2.204 244 E HA -0.158 4.197 4.350 0.009 0.000 0.194 244 E C 2.313 178.738 176.600 -0.291 0.000 0.989 244 E CA 1.247 57.427 56.400 -0.366 0.000 0.824 244 E CB -0.223 29.230 29.700 -0.411 0.000 0.756 244 E HN 0.579 nan 8.360 nan 0.000 0.477 245 I N 0.662 121.064 120.570 -0.281 0.000 2.163 245 I HA -0.242 3.934 4.170 0.009 0.000 0.240 245 I C 2.418 178.419 176.117 -0.193 0.000 1.081 245 I CA 0.953 62.136 61.300 -0.194 0.000 1.353 245 I CB -0.313 37.593 38.000 -0.158 0.000 1.054 245 I HN 0.029 nan 8.210 nan 0.000 0.407 246 I N 0.833 121.263 120.570 -0.233 0.000 2.163 246 I HA -0.324 3.851 4.170 0.009 0.000 0.243 246 I C 2.540 178.486 176.117 -0.286 0.000 1.085 246 I CA 1.600 62.776 61.300 -0.206 0.000 1.347 246 I CB -0.432 37.450 38.000 -0.198 0.000 1.044 246 I HN 0.184 nan 8.210 nan 0.000 0.408 247 K N 0.718 120.790 120.400 -0.548 0.000 2.032 247 K HA -0.152 4.174 4.320 0.009 0.000 0.209 247 K C 2.191 178.650 176.600 -0.234 0.000 1.048 247 K CA 1.638 57.492 56.287 -0.722 0.000 0.927 247 K CB -0.558 31.465 32.500 -0.794 0.000 0.712 247 K HN 0.472 nan 8.250 nan 0.000 0.441 248 G N 0.381 109.077 108.800 -0.174 0.000 2.404 248 G HA2 -0.220 3.745 3.960 0.009 0.000 0.215 248 G HA3 -0.220 3.745 3.960 0.009 0.000 0.215 248 G C 1.475 176.352 174.900 -0.037 0.000 1.174 248 G CA 1.254 46.309 45.100 -0.075 0.000 0.780 248 G HN 0.224 nan 8.290 nan 0.000 0.537 249 T N 1.761 116.284 114.554 -0.051 0.000 2.788 249 T HA 0.008 4.364 4.350 0.009 0.000 0.268 249 T C 2.777 177.485 174.700 0.014 0.000 1.044 249 T CA 1.472 63.557 62.100 -0.025 0.000 1.139 249 T CB -0.325 68.521 68.868 -0.038 0.000 0.867 249 T HN 0.365 nan 8.240 nan 0.000 0.454 250 A N 1.231 124.078 122.820 0.045 0.000 1.930 250 A HA 0.090 4.416 4.320 0.009 0.000 0.217 250 A C 2.178 179.829 177.584 0.111 0.000 1.175 250 A CA 1.036 53.144 52.037 0.118 0.000 0.627 250 A CB -0.713 18.454 19.000 0.278 0.000 0.815 250 A HN 0.493 nan 8.150 nan 0.000 0.443 251 L N -1.955 119.330 121.223 0.104 0.000 2.552 251 L HA 0.060 4.406 4.340 0.009 0.000 0.227 251 L C 0.426 177.323 176.870 0.046 0.000 1.146 251 L CA 0.244 55.135 54.840 0.084 0.000 0.858 251 L CB -0.189 41.919 42.059 0.082 0.000 0.969 251 L HN 0.415 nan 8.230 nan 0.000 0.451 252 R N 0.221 120.740 120.500 0.032 0.000 3.305 252 R HA -0.121 4.225 4.340 0.009 0.000 0.268 252 R C -0.411 175.895 176.300 0.010 0.000 1.087 252 R CA 0.346 56.457 56.100 0.019 0.000 0.725 252 R CB -1.813 28.502 30.300 0.023 0.000 1.233 252 R HN 0.290 nan 8.270 nan 0.000 0.416 253 K N -0.133 120.270 120.400 0.006 0.000 2.205 253 K HA 0.269 4.594 4.320 0.009 0.000 0.279 253 K C 1.092 177.692 176.600 0.000 0.000 1.027 253 K CA -0.262 56.028 56.287 0.005 0.000 0.932 253 K CB 1.141 33.648 32.500 0.013 0.000 1.032 253 K HN 0.036 nan 8.250 nan 0.000 0.466 254 S N 1.954 117.653 115.700 -0.001 0.000 2.374 254 S HA -0.168 4.307 4.470 0.009 0.000 0.227 254 S C 0.112 174.720 174.600 0.015 0.000 1.037 254 S CA 1.362 59.561 58.200 -0.002 0.000 1.024 254 S CB -0.108 63.086 63.200 -0.010 0.000 0.861 254 S HN 0.595 nan 8.310 nan 0.000 0.456 255 E N -0.559 119.666 120.200 0.042 0.000 2.366 255 E HA 0.570 4.926 4.350 0.009 0.000 0.278 255 E C -1.723 174.938 176.600 0.101 0.000 0.923 255 E CA -0.514 55.928 56.400 0.071 0.000 0.761 255 E CB 2.623 32.433 29.700 0.184 0.000 1.231 255 E HN -0.114 nan 8.360 nan 0.000 0.443 256 V N 2.337 122.273 119.914 0.037 0.000 2.604 256 V HA 0.390 4.516 4.120 0.009 0.000 0.305 256 V C -1.465 174.640 176.094 0.018 0.000 1.043 256 V CA -0.733 61.605 62.300 0.064 0.000 0.888 256 V CB 1.196 33.009 31.823 -0.015 0.000 0.995 256 V HN 0.583 nan 8.190 nan 0.000 0.429 257 Y N 4.037 124.359 120.300 0.037 0.000 2.326 257 Y HA 0.561 5.118 4.550 0.011 0.000 0.331 257 Y C -0.759 175.212 175.900 0.118 0.000 0.962 257 Y CA -0.680 57.453 58.100 0.055 0.000 1.167 257 Y CB 1.604 40.079 38.460 0.025 0.000 1.148 257 Y HN 0.637 nan 8.280 nan 0.000 0.463 258 Y N 3.599 123.921 120.300 0.036 0.000 2.338 258 Y HA 0.579 5.134 4.550 0.008 0.000 0.333 258 Y C -1.267 174.649 175.900 0.027 0.000 0.968 258 Y CA -1.121 56.995 58.100 0.025 0.000 1.123 258 Y CB 1.438 39.888 38.460 -0.017 0.000 1.165 258 Y HN 0.732 nan 8.280 nan 0.000 0.452 259 D N 3.387 123.500 120.400 -0.479 0.000 2.706 259 D HA 0.160 4.805 4.640 0.009 0.000 0.227 259 D C -0.136 175.955 176.300 -0.348 0.000 1.233 259 D CA -0.588 53.210 54.000 -0.336 0.000 0.768 259 D CB 1.530 42.282 40.800 -0.081 0.000 1.490 259 D HN 0.461 nan 8.370 nan 0.000 0.458 260 K N 1.009 121.253 120.400 -0.260 0.000 2.103 260 K HA -0.045 4.281 4.320 0.009 0.000 0.207 260 K C 0.528 177.067 176.600 -0.102 0.000 1.048 260 K CA 0.759 56.939 56.287 -0.179 0.000 0.930 260 K CB -0.102 32.334 32.500 -0.107 0.000 0.716 260 K HN 0.284 nan 8.250 nan 0.000 0.444 261 S N 0.612 116.272 115.700 -0.067 0.000 2.548 261 S HA 0.131 4.607 4.470 0.009 0.000 0.277 261 S C -1.696 172.886 174.600 -0.029 0.000 1.315 261 S CA -1.609 56.571 58.200 -0.032 0.000 1.050 261 S CB 1.210 64.406 63.200 -0.007 0.000 0.918 261 S HN 0.129 nan 8.310 nan 0.000 0.497 262 P HA 0.051 nan 4.420 nan 0.000 0.220 262 P C 0.983 178.274 177.300 -0.016 0.000 1.154 262 P CA 0.510 63.601 63.100 -0.017 0.000 0.830 262 P CB -0.029 31.663 31.700 -0.013 0.000 0.803 263 L N -0.064 121.151 121.223 -0.014 0.000 2.675 263 L HA 0.028 4.373 4.340 0.009 0.000 0.238 263 L C 2.175 179.034 176.870 -0.018 0.000 1.155 263 L CA 1.364 56.194 54.840 -0.017 0.000 0.881 263 L CB -1.825 40.228 42.059 -0.011 0.000 1.008 263 L HN -0.040 nan 8.230 nan 0.000 0.443 264 T N 0.088 114.638 114.554 -0.007 0.000 2.770 264 T HA -0.011 4.345 4.350 0.009 0.000 0.258 264 T C -0.403 174.274 174.700 -0.040 0.000 1.039 264 T CA 1.018 63.127 62.100 0.015 0.000 1.143 264 T CB -0.749 68.158 68.868 0.064 0.000 0.866 264 T HN 0.247 nan 8.240 nan 0.000 0.428 265 P HA -0.050 nan 4.420 nan 0.000 0.218 265 P C 1.723 178.822 177.300 -0.335 0.000 1.148 265 P CA 1.044 63.921 63.100 -0.372 0.000 0.822 265 P CB -0.449 31.097 31.700 -0.256 0.000 0.784 266 I N -3.335 117.133 120.570 -0.171 0.000 2.162 266 I HA -0.167 4.008 4.170 0.009 0.000 0.238 266 I C 2.586 178.639 176.117 -0.107 0.000 1.076 266 I CA 1.223 62.446 61.300 -0.128 0.000 1.353 266 I CB -1.504 36.450 38.000 -0.076 0.000 1.063 266 I HN -0.213 nan 8.210 nan 0.000 0.408 267 L N 0.917 122.097 121.223 -0.071 0.000 2.043 267 L HA -0.175 4.171 4.340 0.009 0.000 0.212 267 L C 2.398 179.243 176.870 -0.041 0.000 1.075 267 L CA 1.537 56.353 54.840 -0.040 0.000 0.752 267 L CB -0.398 41.653 42.059 -0.013 0.000 0.891 267 L HN 0.368 nan 8.230 nan 0.000 0.432 268 L N -0.526 120.658 121.223 -0.066 0.000 2.660 268 L HA 0.039 4.384 4.340 0.009 0.000 0.238 268 L C 2.207 179.002 176.870 -0.125 0.000 1.161 268 L CA 0.021 54.837 54.840 -0.039 0.000 0.937 268 L CB -0.616 41.494 42.059 0.086 0.000 1.122 268 L HN 0.223 nan 8.230 nan 0.000 0.435 269 G N 0.123 108.836 108.800 -0.146 0.000 2.421 269 G HA2 -0.312 3.654 3.960 0.009 0.000 0.216 269 G HA3 -0.312 3.654 3.960 0.009 0.000 0.216 269 G C 0.888 175.747 174.900 -0.069 0.000 1.171 269 G CA 0.383 45.397 45.100 -0.143 0.000 0.775 269 G HN 0.564 nan 8.290 nan 0.000 0.543 270 N N 0.193 118.871 118.700 -0.036 0.000 2.667 270 N HA -0.130 4.616 4.740 0.009 0.000 0.263 270 N C -1.017 174.489 175.510 -0.006 0.000 1.038 270 N CA 0.836 53.882 53.050 -0.007 0.000 0.749 270 N CB -0.213 38.279 38.487 0.009 0.000 0.892 270 N HN 0.274 nan 8.380 nan 0.000 0.546 271 P HA -0.025 nan 4.420 nan 0.000 0.221 271 P C 1.536 178.844 177.300 0.014 0.000 1.150 271 P CA 1.504 64.596 63.100 -0.013 0.000 0.800 271 P CB -0.216 31.471 31.700 -0.021 0.000 0.787 272 G N 0.962 109.779 108.800 0.029 0.000 2.421 272 G HA2 -0.271 3.694 3.960 0.009 0.000 0.216 272 G HA3 -0.271 3.694 3.960 0.009 0.000 0.216 272 G C 1.898 176.842 174.900 0.073 0.000 1.171 272 G CA 0.753 45.887 45.100 0.056 0.000 0.775 272 G HN 0.258 nan 8.290 nan 0.000 0.543 273 R N 0.758 121.292 120.500 0.057 0.000 2.091 273 R HA -0.107 4.238 4.340 0.009 0.000 0.238 273 R C 2.488 178.830 176.300 0.071 0.000 1.136 273 R CA 1.832 57.971 56.100 0.064 0.000 0.959 273 R CB -0.271 30.057 30.300 0.046 0.000 0.856 273 R HN 0.330 nan 8.270 nan 0.000 0.437 274 K N 0.312 120.738 120.400 0.043 0.000 2.002 274 K HA -0.116 4.210 4.320 0.009 0.000 0.209 274 K C 2.146 178.778 176.600 0.053 0.000 1.048 274 K CA 1.910 58.212 56.287 0.025 0.000 0.930 274 K CB -0.268 32.218 32.500 -0.023 0.000 0.714 274 K HN 0.218 nan 8.250 nan 0.000 0.438 275 I N 0.742 121.347 120.570 0.059 0.000 2.264 275 I HA -0.307 3.868 4.170 0.009 0.000 0.248 275 I C 2.593 178.877 176.117 0.277 0.000 1.111 275 I CA 1.263 62.634 61.300 0.118 0.000 1.382 275 I CB -0.118 37.981 38.000 0.166 0.000 1.060 275 I HN 0.256 nan 8.210 nan 0.000 0.418 276 M N 0.181 119.924 119.600 0.239 0.000 2.287 276 M HA -0.107 4.379 4.480 0.009 0.000 0.266 276 M C 2.060 178.513 176.300 0.255 0.000 1.079 276 M CA 1.458 56.926 55.300 0.279 0.000 1.146 276 M CB 0.064 32.777 32.600 0.189 0.000 1.374 276 M HN 0.069 nan 8.290 nan 0.000 0.435 277 E N -0.268 120.043 120.200 0.185 0.000 2.153 277 E HA -0.203 4.153 4.350 0.009 0.000 0.194 277 E C 1.651 178.353 176.600 0.171 0.000 0.988 277 E CA 1.171 57.663 56.400 0.154 0.000 0.811 277 E CB -0.263 29.495 29.700 0.097 0.000 0.746 277 E HN 0.492 nan 8.360 nan 0.000 0.466 278 F N 1.022 120.967 119.950 -0.008 0.000 2.031 278 F HA -0.191 4.341 4.527 0.008 0.000 0.295 278 F C 1.816 177.574 175.800 -0.070 0.000 1.133 278 F CA 1.405 59.332 58.000 -0.122 0.000 1.188 278 F CB -0.432 38.376 39.000 -0.320 0.000 0.974 278 F HN -0.121 nan 8.300 nan 0.000 0.473 279 F N 0.499 120.499 119.950 0.083 0.000 2.408 279 F HA -0.120 4.413 4.527 0.009 0.000 0.300 279 F C 2.628 178.483 175.800 0.091 0.000 1.090 279 F CA 1.201 59.187 58.000 -0.023 0.000 1.427 279 F CB -1.361 37.731 39.000 0.153 0.000 1.070 279 F HN -0.062 nan 8.300 nan 0.000 0.549 280 S N 0.254 116.177 115.700 0.371 0.000 2.399 280 S HA -0.134 4.342 4.470 0.009 0.000 0.231 280 S C 2.112 177.035 174.600 0.537 0.000 1.022 280 S CA 0.892 59.402 58.200 0.517 0.000 0.983 280 S CB -0.386 63.033 63.200 0.365 0.000 0.803 280 S HN 0.359 nan 8.310 nan 0.000 0.480 281 L N 0.656 122.018 121.223 0.232 0.000 2.201 281 L HA 0.008 4.353 4.340 0.009 0.000 0.212 281 L C 2.182 179.168 176.870 0.192 0.000 1.105 281 L CA 0.908 55.864 54.840 0.193 0.000 0.775 281 L CB -0.513 41.565 42.059 0.032 0.000 0.913 281 L HN 0.182 nan 8.230 nan 0.000 0.440 282 R N -0.719 119.769 120.500 -0.021 0.000 2.339 282 R HA -0.077 4.269 4.340 0.009 0.000 0.199 282 R C 0.876 177.002 176.300 -0.289 0.000 1.018 282 R CA 0.703 56.680 56.100 -0.204 0.000 1.036 282 R CB -0.071 30.032 30.300 -0.328 0.000 0.899 282 R HN 0.374 nan 8.270 nan 0.000 0.473 283 Y N -1.785 118.606 120.300 0.152 0.000 2.485 283 Y HA 0.194 4.750 4.550 0.010 0.000 0.260 283 Y C -0.058 175.814 175.900 -0.047 0.000 1.173 283 Y CA -0.503 57.616 58.100 0.032 0.000 1.252 283 Y CB 0.235 38.681 38.460 -0.023 0.000 1.123 283 Y HN -0.107 nan 8.280 nan 0.000 0.524 284 Y N 0.270 120.639 120.300 0.114 0.000 2.453 284 Y HA 0.323 4.878 4.550 0.008 0.000 0.326 284 Y C 0.277 176.170 175.900 -0.011 0.000 1.186 284 Y CA -1.678 56.472 58.100 0.085 0.000 1.200 284 Y CB 0.780 39.329 38.460 0.147 0.000 1.247 284 Y HN -0.132 nan 8.280 nan 0.000 0.482 285 N N 0.862 119.651 118.700 0.149 0.000 2.438 285 N HA 0.173 4.919 4.740 0.009 0.000 0.282 285 N C 0.084 175.546 175.510 -0.081 0.000 1.037 285 N CA -0.306 52.750 53.050 0.010 0.000 0.942 285 N CB 1.023 39.523 38.487 0.021 0.000 1.136 285 N HN 0.553 nan 8.380 nan 0.000 0.481 286 K N 1.379 121.605 120.400 -0.291 0.000 2.365 286 K HA -0.027 4.299 4.320 0.009 0.000 0.199 286 K C 0.050 176.521 176.600 -0.215 0.000 1.045 286 K CA 0.542 56.452 56.287 -0.628 0.000 0.962 286 K CB 0.263 32.354 32.500 -0.682 0.000 0.759 286 K HN 0.589 nan 8.250 nan 0.000 0.469 287 D N 0.826 121.179 120.400 -0.077 0.000 2.354 287 D HA -0.138 4.507 4.640 0.009 0.000 0.216 287 D C 1.387 177.733 176.300 0.077 0.000 0.970 287 D CA 0.984 54.986 54.000 0.004 0.000 0.905 287 D CB 0.155 40.957 40.800 0.004 0.000 0.903 287 D HN 0.205 nan 8.370 nan 0.000 0.508 288 M N -0.643 119.044 119.600 0.145 0.000 2.502 288 M HA 0.081 4.566 4.480 0.009 0.000 0.243 288 M C 0.500 176.979 176.300 0.300 0.000 1.130 288 M CA -0.019 55.406 55.300 0.207 0.000 1.055 288 M CB -0.441 32.302 32.600 0.238 0.000 1.457 288 M HN -0.217 nan 8.290 nan 0.000 0.488 289 F N 0.000 119.950 119.950 -0.000 0.000 2.286 289 F HA 0.000 4.533 4.527 0.010 0.000 0.279 289 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 289 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574