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 3o5y_1_B DATA FIRST_RESID 7 DATA SEQUENCE AXSLDDIINN XIDKLKLLVH FDRISFLLLA NETLKLSHVY PKGSHSLDIG DATA SEQUENCE STIPKEQSLY WSALDQRQTI FRSLTDTQDN FYEKQYLAIL DLKSILVIPI DATA SEQUENCE YSKNKRVGVL SIGRKQQIDW SLDDLAFLEQ LTDHLAVSIE NVELYGQ 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.602 177.584 0.030 0.000 1.274 7 A CA 0.000 52.084 52.037 0.078 0.000 0.836 7 A CB 0.000 19.115 19.000 0.192 0.000 0.831 10 L N 4.031 125.272 121.223 0.030 0.000 2.051 10 L HA -0.031 4.308 4.340 -0.000 0.000 0.214 10 L C 1.825 178.648 176.870 -0.078 0.000 1.076 10 L CA 2.544 57.375 54.840 -0.015 0.000 0.758 10 L CB -0.632 41.474 42.059 0.078 0.000 0.890 10 L HN 0.846 nan 8.230 nan 0.000 0.433 11 D N -0.306 120.125 120.400 0.051 0.000 2.116 11 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 11 D C 1.864 178.145 176.300 -0.032 0.000 0.998 11 D CA 1.571 55.618 54.000 0.078 0.000 0.836 11 D CB -0.334 40.557 40.800 0.150 0.000 0.951 11 D HN 0.425 nan 8.370 nan 0.000 0.449 12 D N -0.080 120.307 120.400 -0.022 0.000 2.104 12 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 12 D C 2.307 178.560 176.300 -0.077 0.000 0.994 12 D CA 1.506 55.484 54.000 -0.036 0.000 0.830 12 D CB -0.522 40.263 40.800 -0.024 0.000 0.959 12 D HN 0.334 nan 8.370 nan 0.000 0.452 13 I N 0.221 120.726 120.570 -0.108 0.000 2.233 13 I HA -0.121 4.049 4.170 -0.000 0.000 0.243 13 I C 2.547 178.545 176.117 -0.199 0.000 1.093 13 I CA 0.948 62.174 61.300 -0.122 0.000 1.380 13 I CB -1.035 36.890 38.000 -0.125 0.000 1.067 13 I HN -0.109 nan 8.210 nan 0.000 0.413 14 I N 1.181 121.550 120.570 -0.333 0.000 2.142 14 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 14 I C 2.453 178.417 176.117 -0.254 0.000 1.078 14 I CA 1.803 62.843 61.300 -0.434 0.000 1.343 14 I CB -0.664 36.871 38.000 -0.775 0.000 1.046 14 I HN 0.433 nan 8.210 nan 0.000 0.405 15 N N 0.593 119.191 118.700 -0.169 0.000 2.104 15 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 15 N C 1.082 176.538 175.510 -0.091 0.000 1.024 15 N CA 0.683 53.682 53.050 -0.085 0.000 0.853 15 N CB -0.818 37.657 38.487 -0.020 0.000 1.008 15 N HN 0.362 nan 8.380 nan 0.000 0.424 19 D N 2.374 122.696 120.400 -0.130 0.000 2.182 19 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 19 D C 1.873 178.131 176.300 -0.069 0.000 0.986 19 D CA 1.418 55.359 54.000 -0.097 0.000 0.847 19 D CB 0.070 40.828 40.800 -0.071 0.000 0.942 19 D HN 0.379 nan 8.370 nan 0.000 0.467 20 K N -0.144 120.215 120.400 -0.067 0.000 2.044 20 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 20 K C 2.303 178.882 176.600 -0.035 0.000 1.049 20 K CA 0.160 56.409 56.287 -0.064 0.000 0.945 20 K CB -0.145 32.311 32.500 -0.073 0.000 0.724 20 K HN 0.096 nan 8.250 nan 0.000 0.440 21 L N 1.728 122.952 121.223 0.002 0.000 2.013 21 L HA -0.279 4.060 4.340 -0.000 0.000 0.212 21 L C 2.283 179.317 176.870 0.273 0.000 1.073 21 L CA 1.587 56.494 54.840 0.112 0.000 0.753 21 L CB -0.260 41.814 42.059 0.026 0.000 0.890 21 L HN 0.161 nan 8.230 nan 0.000 0.432 22 K N -0.380 120.158 120.400 0.230 0.000 2.160 22 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 22 K C 1.806 178.373 176.600 -0.054 0.000 1.047 22 K CA 1.290 57.624 56.287 0.078 0.000 0.930 22 K CB -0.134 32.346 32.500 -0.033 0.000 0.720 22 K HN 0.317 nan 8.250 nan 0.000 0.450 23 L N 0.011 121.202 121.223 -0.054 0.000 2.567 23 L HA 0.038 4.378 4.340 -0.000 0.000 0.225 23 L C 1.631 178.414 176.870 -0.145 0.000 1.119 23 L CA 0.190 54.968 54.840 -0.104 0.000 0.871 23 L CB 0.166 42.169 42.059 -0.095 0.000 1.036 23 L HN 0.120 nan 8.230 nan 0.000 0.459 24 L N -1.888 119.263 121.223 -0.121 0.000 2.547 24 L HA 0.249 4.589 4.340 -0.000 0.000 0.218 24 L C 0.050 176.902 176.870 -0.029 0.000 1.048 24 L CA 0.124 54.853 54.840 -0.186 0.000 0.859 24 L CB 1.079 42.983 42.059 -0.259 0.000 1.128 24 L HN -0.152 nan 8.230 nan 0.000 0.483 25 V N -0.269 119.680 119.914 0.059 0.000 2.668 25 V HA 0.302 4.422 4.120 -0.000 0.000 0.304 25 V C -0.764 175.407 176.094 0.129 0.000 1.071 25 V CA -0.814 61.603 62.300 0.194 0.000 0.894 25 V CB 1.873 33.955 31.823 0.431 0.000 1.008 25 V HN 0.112 nan 8.190 nan 0.000 0.425 26 H N 5.732 124.841 119.070 0.066 0.000 2.848 26 H HA 0.457 5.013 4.556 -0.001 0.000 0.317 26 H C -0.500 174.873 175.328 0.076 0.000 1.046 26 H CA 0.583 56.607 56.048 -0.040 0.000 1.470 26 H CB 0.667 30.363 29.762 -0.109 0.000 1.483 26 H HN 0.612 nan 8.280 nan 0.000 0.548 27 F N 0.175 120.221 119.950 0.161 0.000 2.741 27 F HA 0.283 4.810 4.527 -0.001 0.000 0.311 27 F C -0.476 175.450 175.800 0.210 0.000 1.149 27 F CA -0.937 57.193 58.000 0.216 0.000 0.930 27 F CB 1.254 40.451 39.000 0.328 0.000 1.312 27 F HN 0.214 nan 8.300 nan 0.000 0.450 28 D N -0.297 120.359 120.400 0.427 0.000 2.482 28 D HA 0.129 4.769 4.640 -0.000 0.000 0.251 28 D C -0.081 176.460 176.300 0.401 0.000 1.073 28 D CA 0.480 54.639 54.000 0.265 0.000 0.892 28 D CB 0.903 41.813 40.800 0.184 0.000 1.202 28 D HN 0.428 nan 8.370 nan 0.000 0.496 29 R N 0.648 121.473 120.500 0.540 0.000 2.626 29 R HA 0.549 4.889 4.340 -0.000 0.000 0.274 29 R C -1.808 174.737 176.300 0.409 0.000 1.031 29 R CA -0.414 55.958 56.100 0.453 0.000 0.898 29 R CB 1.962 32.436 30.300 0.290 0.000 1.222 29 R HN -0.118 nan 8.270 nan 0.000 0.455 30 I N 2.293 123.063 120.570 0.334 0.000 2.582 30 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 30 I C -0.396 175.832 176.117 0.185 0.000 1.066 30 I CA -0.663 60.725 61.300 0.147 0.000 1.053 30 I CB 2.408 40.368 38.000 -0.067 0.000 1.241 30 I HN 0.700 nan 8.210 nan 0.000 0.421 31 S N 5.134 120.915 115.700 0.135 0.000 2.568 31 S HA 0.725 5.195 4.470 -0.000 0.000 0.293 31 S C -1.088 173.587 174.600 0.125 0.000 1.089 31 S CA -0.659 57.629 58.200 0.147 0.000 0.945 31 S CB 2.465 65.747 63.200 0.137 0.000 1.077 31 S HN 0.442 nan 8.310 nan 0.000 0.485 32 F N 1.846 121.800 119.950 0.006 0.000 2.507 32 F HA 0.785 5.312 4.527 -0.001 0.000 0.325 32 F C -1.953 173.830 175.800 -0.029 0.000 1.116 32 F CA -1.106 56.865 58.000 -0.048 0.000 0.930 32 F CB 1.148 40.121 39.000 -0.044 0.000 1.146 32 F HN 0.594 nan 8.300 nan 0.000 0.447 33 L N 6.192 126.816 121.223 -0.998 0.000 2.362 33 L HA 0.563 4.903 4.340 -0.000 0.000 0.271 33 L C -1.150 175.139 176.870 -0.968 0.000 1.002 33 L CA -0.558 53.837 54.840 -0.741 0.000 0.818 33 L CB 2.015 43.802 42.059 -0.453 0.000 1.298 33 L HN 0.618 nan 8.230 nan 0.000 0.420 34 L N 3.258 124.154 121.223 -0.545 0.000 2.313 34 L HA 0.484 4.823 4.340 -0.000 0.000 0.283 34 L C -0.939 175.793 176.870 -0.230 0.000 1.013 34 L CA -0.670 53.951 54.840 -0.364 0.000 0.816 34 L CB 1.697 43.685 42.059 -0.119 0.000 1.236 34 L HN 0.488 nan 8.230 nan 0.000 0.419 35 L N 4.731 125.837 121.223 -0.195 0.000 2.261 35 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 35 L C -0.390 176.458 176.870 -0.037 0.000 1.059 35 L CA -0.143 54.617 54.840 -0.133 0.000 0.816 35 L CB 1.200 43.166 42.059 -0.155 0.000 1.191 35 L HN 0.752 nan 8.230 nan 0.000 0.431 36 A N 2.672 125.490 122.820 -0.003 0.000 2.408 36 A HA 0.543 4.862 4.320 -0.000 0.000 0.295 36 A C 0.456 178.067 177.584 0.045 0.000 1.040 36 A CA 0.243 52.295 52.037 0.024 0.000 0.707 36 A CB 1.154 20.167 19.000 0.021 0.000 1.235 36 A HN 1.064 nan 8.150 nan 0.000 0.418 37 N N 0.212 118.941 118.700 0.049 0.000 2.756 37 N HA 0.323 5.063 4.740 -0.000 0.000 0.248 37 N C 1.085 176.642 175.510 0.077 0.000 1.062 37 N CA 2.270 55.351 53.050 0.051 0.000 0.696 37 N CB -2.263 36.246 38.487 0.037 0.000 0.946 37 N HN 2.688 nan 8.380 nan 0.000 0.548 38 E N -3.225 117.044 120.200 0.116 0.000 2.586 38 E HA -0.071 4.279 4.350 -0.000 0.000 0.259 38 E C 0.579 177.356 176.600 0.296 0.000 1.107 38 E CA 1.893 58.411 56.400 0.197 0.000 0.754 38 E CB -2.484 27.274 29.700 0.096 0.000 1.335 38 E HN 2.284 nan 8.360 nan 0.000 0.411 39 T N -0.192 114.525 114.554 0.272 0.000 2.921 39 T HA 0.667 5.017 4.350 -0.000 0.000 0.297 39 T C -0.257 174.554 174.700 0.184 0.000 1.013 39 T CA -0.508 61.758 62.100 0.278 0.000 0.990 39 T CB 1.460 70.405 68.868 0.128 0.000 1.023 39 T HN 0.510 nan 8.240 nan 0.000 0.447 40 L N 3.707 125.060 121.223 0.217 0.000 2.265 40 L HA 0.569 4.909 4.340 -0.000 0.000 0.289 40 L C -0.522 176.332 176.870 -0.028 0.000 1.033 40 L CA -0.526 54.259 54.840 -0.091 0.000 0.814 40 L CB 0.955 42.764 42.059 -0.417 0.000 1.203 40 L HN 0.572 nan 8.230 nan 0.000 0.423 41 K N 4.574 124.924 120.400 -0.083 0.000 2.316 41 K HA 0.443 4.763 4.320 -0.000 0.000 0.251 41 K C -0.722 175.821 176.600 -0.094 0.000 0.934 41 K CA -0.642 55.612 56.287 -0.055 0.000 0.802 41 K CB 2.764 35.244 32.500 -0.034 0.000 1.171 41 K HN 0.513 nan 8.250 nan 0.000 0.426 42 L N 2.774 123.962 121.223 -0.058 0.000 2.462 42 L HA -0.002 4.337 4.340 -0.000 0.000 0.272 42 L C 0.846 177.672 176.870 -0.072 0.000 1.166 42 L CA 0.639 55.441 54.840 -0.063 0.000 0.880 42 L CB 0.804 42.838 42.059 -0.042 0.000 1.142 42 L HN 0.953 nan 8.230 nan 0.000 0.473 43 S N 3.062 118.740 115.700 -0.037 0.000 2.741 43 S HA 0.192 4.662 4.470 -0.000 0.000 0.245 43 S C 0.479 174.981 174.600 -0.163 0.000 1.083 43 S CA -0.356 57.833 58.200 -0.018 0.000 0.873 43 S CB 0.430 63.723 63.200 0.155 0.000 0.814 43 S HN 0.718 nan 8.310 nan 0.000 0.476 44 H N 0.483 119.627 119.070 0.125 0.000 2.771 44 H HA 0.683 5.239 4.556 0.000 0.000 0.361 44 H C -1.498 173.907 175.328 0.129 0.000 1.108 44 H CA -0.454 55.675 56.048 0.134 0.000 1.201 44 H CB 2.099 31.968 29.762 0.180 0.000 1.681 44 H HN 0.298 nan 8.280 nan 0.000 0.534 45 V N 3.164 123.213 119.914 0.226 0.000 2.789 45 V HA 0.540 4.660 4.120 -0.000 0.000 0.311 45 V C -2.046 174.236 176.094 0.314 0.000 1.073 45 V CA -0.619 61.831 62.300 0.251 0.000 0.921 45 V CB 2.429 34.387 31.823 0.226 0.000 1.009 45 V HN 0.726 nan 8.190 nan 0.000 0.426 46 Y N 6.806 127.226 120.300 0.200 0.000 2.391 46 Y HA 0.855 5.407 4.550 0.002 0.000 0.341 46 Y C -2.793 173.248 175.900 0.237 0.000 0.965 46 Y CA -2.384 55.841 58.100 0.208 0.000 1.067 46 Y CB 2.940 41.527 38.460 0.212 0.000 1.199 46 Y HN 0.596 nan 8.280 nan 0.000 0.450 47 P HA 0.205 nan 4.420 nan 0.000 0.274 47 P C 0.352 177.553 177.300 -0.164 0.000 1.237 47 P CA 0.387 63.043 63.100 -0.740 0.000 0.793 47 P CB 0.778 32.142 31.700 -0.559 0.000 0.977 48 K N 1.749 122.108 120.400 -0.068 0.000 2.144 48 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 48 K C 2.192 178.820 176.600 0.047 0.000 1.047 48 K CA 2.597 58.924 56.287 0.066 0.000 0.927 48 K CB -2.097 30.441 32.500 0.063 0.000 0.716 48 K HN 0.688 nan 8.250 nan 0.000 0.454 49 G N 1.067 109.835 108.800 -0.054 0.000 2.524 49 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 49 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 49 G C 1.281 176.038 174.900 -0.239 0.000 1.239 49 G CA 1.310 46.334 45.100 -0.127 0.000 0.798 49 G HN 1.065 nan 8.290 nan 0.000 0.557 50 S N 1.729 117.361 115.700 -0.114 0.000 2.465 50 S HA 0.330 4.800 4.470 -0.000 0.000 0.307 50 S C -0.187 174.418 174.600 0.008 0.000 1.187 50 S CA -0.342 57.814 58.200 -0.074 0.000 1.141 50 S CB -0.666 62.540 63.200 0.010 0.000 1.108 50 S HN 0.809 nan 8.310 nan 0.000 0.525 51 H N -0.727 118.373 119.070 0.050 0.000 3.129 51 H HA 0.528 5.085 4.556 0.002 0.000 0.342 51 H C 0.209 175.568 175.328 0.052 0.000 1.092 51 H CA -0.353 55.730 56.048 0.059 0.000 1.310 51 H CB 1.067 30.860 29.762 0.051 0.000 1.932 51 H HN 0.474 nan 8.280 nan 0.000 0.507 52 S N 3.457 119.271 115.700 0.190 0.000 2.503 52 S HA 0.248 4.718 4.470 -0.000 0.000 0.217 52 S C 0.846 175.494 174.600 0.080 0.000 0.999 52 S CA -0.071 58.222 58.200 0.155 0.000 0.914 52 S CB 0.387 63.733 63.200 0.244 0.000 0.782 52 S HN 0.427 nan 8.310 nan 0.000 0.520 53 L N 2.231 123.479 121.223 0.042 0.000 2.325 53 L HA 0.373 4.713 4.340 -0.000 0.000 0.279 53 L C -0.882 175.988 176.870 -0.001 0.000 1.054 53 L CA -1.063 53.734 54.840 -0.072 0.000 0.804 53 L CB 1.451 43.419 42.059 -0.152 0.000 1.200 53 L HN 0.138 nan 8.230 nan 0.000 0.436 54 D N 2.493 122.873 120.400 -0.033 0.000 2.302 54 D HA 0.205 4.845 4.640 -0.000 0.000 0.248 54 D C 0.305 176.527 176.300 -0.129 0.000 1.094 54 D CA -0.348 53.620 54.000 -0.053 0.000 0.897 54 D CB 1.481 42.271 40.800 -0.015 0.000 1.200 54 D HN 0.098 nan 8.370 nan 0.000 0.429 55 I N 1.380 121.826 120.570 -0.207 0.000 2.826 55 I HA 0.019 4.189 4.170 -0.000 0.000 0.295 55 I C 1.811 177.869 176.117 -0.099 0.000 1.213 55 I CA 0.940 62.132 61.300 -0.180 0.000 1.436 55 I CB -0.247 37.637 38.000 -0.193 0.000 1.348 55 I HN 0.789 nan 8.210 nan 0.000 0.570 56 G N 4.604 113.357 108.800 -0.079 0.000 2.213 56 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 56 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 56 G C 0.477 175.359 174.900 -0.030 0.000 0.991 56 G CA 0.172 45.244 45.100 -0.047 0.000 0.629 56 G HN 0.598 nan 8.290 nan 0.000 0.517 57 S N 1.478 117.157 115.700 -0.034 0.000 2.558 57 S HA 0.453 4.923 4.470 -0.000 0.000 0.288 57 S C 0.638 175.240 174.600 0.004 0.000 1.318 57 S CA 0.730 58.920 58.200 -0.016 0.000 1.056 57 S CB 1.136 64.320 63.200 -0.028 0.000 0.853 57 S HN 0.485 nan 8.310 nan 0.000 0.505 58 T N 4.015 118.578 114.554 0.015 0.000 2.889 58 T HA 0.344 4.694 4.350 -0.000 0.000 0.291 58 T C 0.140 174.862 174.700 0.036 0.000 0.995 58 T CA -0.490 61.631 62.100 0.035 0.000 1.092 58 T CB 0.280 69.167 68.868 0.031 0.000 0.954 58 T HN 0.311 nan 8.240 nan 0.000 0.506 59 I N 6.012 126.638 120.570 0.094 0.000 2.304 59 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 59 I C -1.862 174.320 176.117 0.108 0.000 1.018 59 I CA -3.253 58.091 61.300 0.073 0.000 1.260 59 I CB 0.677 38.803 38.000 0.210 0.000 1.390 59 I HN 0.355 nan 8.210 nan 0.000 0.475 60 P HA 0.220 nan 4.420 nan 0.000 0.274 60 P C 0.256 177.430 177.300 -0.211 0.000 1.237 60 P CA -0.423 62.539 63.100 -0.230 0.000 0.793 60 P CB 1.420 32.910 31.700 -0.350 0.000 0.977 61 K N -0.068 120.087 120.400 -0.408 0.000 2.155 61 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 61 K C 0.729 177.210 176.600 -0.198 0.000 1.052 61 K CA 0.856 56.823 56.287 -0.533 0.000 0.948 61 K CB -0.092 31.957 32.500 -0.752 0.000 0.728 61 K HN 0.481 nan 8.250 nan 0.000 0.448 62 E N 1.848 121.955 120.200 -0.154 0.000 2.415 62 E HA -0.102 4.248 4.350 -0.000 0.000 0.260 62 E C -0.652 175.967 176.600 0.032 0.000 1.016 62 E CA 0.582 56.947 56.400 -0.058 0.000 0.924 62 E CB 0.150 29.820 29.700 -0.049 0.000 0.961 62 E HN 0.090 nan 8.360 nan 0.000 0.459 63 Q N 1.279 121.120 119.800 0.068 0.000 2.489 63 Q HA -0.233 4.107 4.340 -0.000 0.000 0.259 63 Q C -0.760 175.371 176.000 0.218 0.000 0.934 63 Q CA 0.914 56.801 55.803 0.140 0.000 1.131 63 Q CB -1.894 26.936 28.738 0.154 0.000 1.472 63 Q HN 0.432 nan 8.270 nan 0.000 0.560 64 S N -0.050 115.760 115.700 0.184 0.000 2.438 64 S HA 0.387 4.857 4.470 -0.000 0.000 0.293 64 S C 0.833 175.532 174.600 0.164 0.000 1.141 64 S CA -0.662 57.680 58.200 0.237 0.000 1.080 64 S CB 1.062 64.449 63.200 0.313 0.000 0.978 64 S HN 0.438 nan 8.310 nan 0.000 0.479 65 L N 5.854 127.094 121.223 0.029 0.000 2.056 65 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 65 L C 1.472 178.402 176.870 0.100 0.000 1.078 65 L CA 1.512 56.274 54.840 -0.130 0.000 0.749 65 L CB -0.441 41.264 42.059 -0.590 0.000 0.901 65 L HN 0.890 nan 8.230 nan 0.000 0.433 66 Y N -1.493 118.802 120.300 -0.008 0.000 2.097 66 Y HA -0.355 4.195 4.550 -0.001 0.000 0.282 66 Y C 2.428 178.262 175.900 -0.109 0.000 1.152 66 Y CA 1.281 59.330 58.100 -0.087 0.000 1.136 66 Y CB -0.496 37.891 38.460 -0.121 0.000 0.975 66 Y HN 0.250 nan 8.280 nan 0.000 0.498 67 W N -0.250 121.126 121.300 0.128 0.000 2.363 67 W HA -0.206 4.453 4.660 -0.001 0.000 0.296 67 W C 2.945 179.469 176.519 0.009 0.000 1.212 67 W CA 1.484 58.853 57.345 0.040 0.000 1.260 67 W CB -0.599 28.869 29.460 0.014 0.000 1.131 67 W HN -0.085 nan 8.180 nan 0.000 0.530 68 S N 0.260 116.099 115.700 0.231 0.000 2.370 68 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 68 S C 1.983 176.619 174.600 0.061 0.000 1.033 68 S CA 1.782 60.049 58.200 0.112 0.000 1.011 68 S CB -0.571 62.661 63.200 0.053 0.000 0.852 68 S HN 0.172 nan 8.310 nan 0.000 0.457 69 A N 1.039 123.883 122.820 0.040 0.000 1.930 69 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 69 A C 2.245 179.812 177.584 -0.028 0.000 1.175 69 A CA 1.219 53.253 52.037 -0.004 0.000 0.627 69 A CB -0.661 18.327 19.000 -0.020 0.000 0.815 69 A HN 0.573 nan 8.150 nan 0.000 0.443 70 L N -0.571 120.637 121.223 -0.025 0.000 2.027 70 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 70 L C 2.046 178.905 176.870 -0.018 0.000 1.074 70 L CA 1.506 56.312 54.840 -0.056 0.000 0.745 70 L CB -0.542 41.443 42.059 -0.125 0.000 0.898 70 L HN 0.344 nan 8.230 nan 0.000 0.433 71 D N -0.385 120.055 120.400 0.067 0.000 2.144 71 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 71 D C 2.116 178.403 176.300 -0.021 0.000 0.984 71 D CA 1.203 55.234 54.000 0.051 0.000 0.834 71 D CB -0.064 40.788 40.800 0.087 0.000 0.955 71 D HN 0.436 nan 8.370 nan 0.000 0.465 72 Q N -0.283 119.499 119.800 -0.032 0.000 2.424 72 Q HA 0.145 4.485 4.340 -0.000 0.000 0.204 72 Q C 0.145 176.074 176.000 -0.118 0.000 0.933 72 Q CA -0.144 55.627 55.803 -0.054 0.000 0.929 72 Q CB 0.376 29.097 28.738 -0.028 0.000 1.037 72 Q HN 0.054 nan 8.270 nan 0.000 0.511 73 R N -0.401 119.988 120.500 -0.186 0.000 3.516 73 R HA -0.219 4.121 4.340 -0.000 0.000 0.271 73 R C -0.539 175.652 176.300 -0.182 0.000 1.098 73 R CA 1.033 56.905 56.100 -0.379 0.000 0.732 73 R CB -1.929 27.964 30.300 -0.679 0.000 1.152 73 R HN 0.350 nan 8.270 nan 0.000 0.455 74 Q N -0.702 119.060 119.800 -0.063 0.000 2.347 74 Q HA 0.467 4.807 4.340 -0.000 0.000 0.271 74 Q C -0.211 175.795 176.000 0.009 0.000 1.064 74 Q CA -0.279 55.523 55.803 -0.001 0.000 0.800 74 Q CB 1.404 30.137 28.738 -0.008 0.000 1.304 74 Q HN 0.205 nan 8.270 nan 0.000 0.438 75 T N 2.760 117.327 114.554 0.020 0.000 2.871 75 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 75 T C 0.290 174.993 174.700 0.005 0.000 0.998 75 T CA 0.643 62.739 62.100 -0.006 0.000 1.162 75 T CB -0.586 68.266 68.868 -0.025 0.000 0.947 75 T HN 0.538 nan 8.240 nan 0.000 0.536 76 I N 3.495 124.065 120.570 0.001 0.000 2.433 76 I HA 0.463 4.632 4.170 -0.000 0.000 0.292 76 I C -0.496 175.666 176.117 0.076 0.000 1.001 76 I CA -0.970 60.346 61.300 0.026 0.000 1.119 76 I CB 1.530 39.517 38.000 -0.021 0.000 1.289 76 I HN 0.494 nan 8.210 nan 0.000 0.438 77 F N 6.484 126.417 119.950 -0.029 0.000 2.443 77 F HA 0.727 5.254 4.527 -0.000 0.000 0.335 77 F C -0.362 175.461 175.800 0.037 0.000 1.104 77 F CA -0.510 57.496 58.000 0.010 0.000 1.013 77 F CB 1.198 40.230 39.000 0.052 0.000 1.136 77 F HN 0.365 nan 8.300 nan 0.000 0.470 78 R N 2.933 122.942 120.500 -0.820 0.000 2.604 78 R HA 0.380 4.719 4.340 -0.000 0.000 0.281 78 R C -1.067 174.852 176.300 -0.636 0.000 1.020 78 R CA -0.602 55.166 56.100 -0.553 0.000 0.899 78 R CB 2.030 32.171 30.300 -0.265 0.000 1.205 78 R HN 0.722 nan 8.270 nan 0.000 0.450 79 S N 2.062 117.564 115.700 -0.331 0.000 2.585 79 S HA 0.195 4.665 4.470 -0.000 0.000 0.273 79 S C 0.303 174.910 174.600 0.012 0.000 1.339 79 S CA -0.283 57.846 58.200 -0.119 0.000 1.028 79 S CB 0.463 63.665 63.200 0.002 0.000 0.906 79 S HN 0.480 nan 8.310 nan 0.000 0.528 80 L N 3.741 124.981 121.223 0.029 0.000 2.667 80 L HA 0.258 4.598 4.340 -0.000 0.000 0.232 80 L C 1.867 178.726 176.870 -0.018 0.000 1.138 80 L CA 0.747 55.602 54.840 0.024 0.000 0.921 80 L CB -0.003 42.078 42.059 0.037 0.000 1.180 80 L HN 0.939 nan 8.230 nan 0.000 0.487 81 T N -6.219 108.336 114.554 0.002 0.000 3.091 81 T HA 0.150 4.500 4.350 -0.000 0.000 0.277 81 T C 0.435 175.134 174.700 -0.002 0.000 0.996 81 T CA -0.394 61.704 62.100 -0.004 0.000 0.897 81 T CB -0.020 68.856 68.868 0.014 0.000 1.109 81 T HN -0.005 nan 8.240 nan 0.000 0.534 82 D N 3.015 123.418 120.400 0.005 0.000 2.393 82 D HA 0.162 4.802 4.640 -0.000 0.000 0.232 82 D C 1.630 177.924 176.300 -0.011 0.000 1.192 82 D CA 0.145 54.152 54.000 0.011 0.000 0.882 82 D CB 1.534 42.355 40.800 0.034 0.000 1.038 82 D HN 0.319 nan 8.370 nan 0.000 0.499 83 T N 0.011 114.555 114.554 -0.017 0.000 3.007 83 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 83 T C 1.487 176.171 174.700 -0.027 0.000 1.107 83 T CA 1.561 63.641 62.100 -0.033 0.000 1.118 83 T CB -0.218 68.633 68.868 -0.028 0.000 0.889 83 T HN 0.352 nan 8.240 nan 0.000 0.506 84 Q N 0.301 120.097 119.800 -0.007 0.000 2.246 84 Q HA 0.341 4.681 4.340 -0.000 0.000 0.202 84 Q C 0.393 176.403 176.000 0.016 0.000 0.883 84 Q CA 0.384 56.188 55.803 0.002 0.000 0.952 84 Q CB -0.187 28.558 28.738 0.010 0.000 1.078 84 Q HN 0.682 nan 8.270 nan 0.000 0.493 85 D N -0.023 120.385 120.400 0.014 0.000 2.389 85 D HA 0.303 4.943 4.640 -0.000 0.000 0.256 85 D C -1.505 174.796 176.300 0.001 0.000 1.239 85 D CA -0.457 53.578 54.000 0.058 0.000 0.925 85 D CB 0.545 41.412 40.800 0.112 0.000 1.145 85 D HN 0.253 nan 8.370 nan 0.000 0.542 86 N N 2.603 121.295 118.700 -0.013 0.000 2.417 86 N HA 0.699 5.439 4.740 -0.000 0.000 0.300 86 N C -1.333 174.178 175.510 0.001 0.000 1.102 86 N CA -0.405 52.552 53.050 -0.155 0.000 0.886 86 N CB 0.771 39.177 38.487 -0.136 0.000 1.203 86 N HN 0.288 nan 8.380 nan 0.000 0.496 87 F N 0.165 120.101 119.950 -0.023 0.000 2.685 87 F HA 0.356 4.883 4.527 0.000 0.000 0.315 87 F C 0.762 176.568 175.800 0.011 0.000 1.126 87 F CA -1.123 56.884 58.000 0.012 0.000 0.950 87 F CB 0.514 39.521 39.000 0.011 0.000 1.360 87 F HN 0.445 nan 8.300 nan 0.000 0.469 88 Y N 0.993 121.411 120.300 0.196 0.000 2.114 88 Y HA -0.183 4.367 4.550 0.000 0.000 0.282 88 Y C 1.874 177.842 175.900 0.114 0.000 1.165 88 Y CA 2.654 60.822 58.100 0.114 0.000 1.148 88 Y CB -0.058 38.478 38.460 0.126 0.000 0.972 88 Y HN 0.738 nan 8.280 nan 0.000 0.504 89 E N 0.371 120.640 120.200 0.116 0.000 2.268 89 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 89 E C 2.026 178.586 176.600 -0.067 0.000 0.995 89 E CA 1.031 57.434 56.400 0.004 0.000 0.836 89 E CB -0.199 29.395 29.700 -0.177 0.000 0.763 89 E HN 0.488 nan 8.360 nan 0.000 0.491 90 K N 1.231 121.416 120.400 -0.357 0.000 2.001 90 K HA -0.322 3.998 4.320 -0.000 0.000 0.214 90 K C 2.200 178.583 176.600 -0.362 0.000 1.050 90 K CA 2.034 57.985 56.287 -0.559 0.000 0.934 90 K CB -0.105 31.695 32.500 -1.166 0.000 0.718 90 K HN 0.255 nan 8.250 nan 0.000 0.443 91 Q N -0.999 118.512 119.800 -0.483 0.000 2.234 91 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 91 Q C 1.560 177.290 176.000 -0.450 0.000 0.980 91 Q CA 1.758 57.265 55.803 -0.494 0.000 0.869 91 Q CB -0.442 27.919 28.738 -0.629 0.000 0.912 91 Q HN 0.520 nan 8.270 nan 0.000 0.436 92 Y N 0.337 120.542 120.300 -0.158 0.000 2.475 92 Y HA 0.084 4.633 4.550 -0.002 0.000 0.289 92 Y C 1.830 177.723 175.900 -0.011 0.000 1.121 92 Y CA 0.340 58.392 58.100 -0.081 0.000 1.257 92 Y CB 0.281 38.686 38.460 -0.093 0.000 1.026 92 Y HN 0.040 nan 8.280 nan 0.000 0.555 93 L N -1.114 120.171 121.223 0.105 0.000 2.168 93 L HA -0.006 4.334 4.340 -0.000 0.000 0.203 93 L C 2.635 179.541 176.870 0.060 0.000 1.078 93 L CA 0.787 55.697 54.840 0.118 0.000 0.780 93 L CB -0.616 41.536 42.059 0.155 0.000 0.939 93 L HN 0.143 nan 8.230 nan 0.000 0.451 94 A N 0.140 122.951 122.820 -0.014 0.000 1.933 94 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 94 A C 2.152 179.725 177.584 -0.019 0.000 1.175 94 A CA 1.413 53.432 52.037 -0.029 0.000 0.628 94 A CB -0.615 18.332 19.000 -0.087 0.000 0.814 94 A HN 0.300 nan 8.150 nan 0.000 0.444 95 I N -0.351 120.203 120.570 -0.027 0.000 2.850 95 I HA -0.108 4.062 4.170 -0.000 0.000 0.266 95 I C 1.352 177.482 176.117 0.021 0.000 1.257 95 I CA 0.913 62.206 61.300 -0.011 0.000 1.465 95 I CB -0.112 37.880 38.000 -0.013 0.000 1.091 95 I HN 0.295 nan 8.210 nan 0.000 0.467 96 L N 0.169 121.418 121.223 0.044 0.000 2.653 96 L HA 0.171 4.511 4.340 -0.000 0.000 0.231 96 L C 0.237 177.140 176.870 0.055 0.000 1.153 96 L CA -0.000 54.874 54.840 0.057 0.000 0.933 96 L CB -0.361 41.752 42.059 0.089 0.000 1.175 96 L HN 0.144 nan 8.230 nan 0.000 0.473 97 D N -0.155 120.269 120.400 0.041 0.000 3.090 97 D HA -0.160 4.480 4.640 -0.000 0.000 0.215 97 D C 0.056 176.392 176.300 0.060 0.000 1.140 97 D CA 0.755 54.778 54.000 0.038 0.000 0.937 97 D CB -1.357 39.462 40.800 0.031 0.000 1.108 97 D HN 0.275 nan 8.370 nan 0.000 0.420 98 L N 0.221 121.492 121.223 0.079 0.000 2.349 98 L HA 0.213 4.553 4.340 -0.000 0.000 0.275 98 L C 1.778 178.702 176.870 0.091 0.000 1.115 98 L CA 0.068 54.974 54.840 0.109 0.000 0.820 98 L CB 0.806 42.953 42.059 0.145 0.000 1.135 98 L HN -0.196 nan 8.230 nan 0.000 0.445 99 K N 0.753 121.215 120.400 0.105 0.000 2.360 99 K HA 0.126 4.446 4.320 -0.000 0.000 0.196 99 K C 0.287 176.949 176.600 0.103 0.000 1.049 99 K CA 0.069 56.408 56.287 0.087 0.000 1.049 99 K CB 0.920 33.468 32.500 0.081 0.000 0.881 99 K HN 0.639 nan 8.250 nan 0.000 0.542 100 S N 0.246 116.037 115.700 0.152 0.000 2.564 100 S HA 0.560 5.030 4.470 -0.000 0.000 0.274 100 S C -1.586 173.133 174.600 0.198 0.000 1.124 100 S CA -0.807 57.483 58.200 0.150 0.000 0.869 100 S CB 1.655 65.081 63.200 0.376 0.000 1.105 100 S HN -0.013 nan 8.310 nan 0.000 0.472 101 I N 2.883 123.485 120.570 0.054 0.000 2.607 101 I HA 0.556 4.725 4.170 -0.000 0.000 0.290 101 I C -1.847 174.340 176.117 0.116 0.000 1.129 101 I CA -0.867 60.527 61.300 0.156 0.000 1.042 101 I CB 1.944 40.047 38.000 0.173 0.000 1.242 101 I HN 0.840 nan 8.210 nan 0.000 0.421 102 L N 8.573 129.906 121.223 0.183 0.000 2.325 102 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 102 L C -1.261 175.570 176.870 -0.065 0.000 1.004 102 L CA -0.345 54.512 54.840 0.029 0.000 0.823 102 L CB 1.637 43.456 42.059 -0.399 0.000 1.236 102 L HN 0.263 nan 8.230 nan 0.000 0.415 103 V N 7.093 126.972 119.914 -0.059 0.000 2.350 103 V HA 0.447 4.567 4.120 -0.000 0.000 0.285 103 V C -0.038 175.989 176.094 -0.112 0.000 1.014 103 V CA -0.293 61.952 62.300 -0.091 0.000 0.831 103 V CB 1.195 33.011 31.823 -0.012 0.000 1.000 103 V HN 0.591 nan 8.190 nan 0.000 0.433 104 I N 8.066 128.549 120.570 -0.145 0.000 2.359 104 I HA 0.362 4.532 4.170 -0.000 0.000 0.284 104 I C -2.226 173.844 176.117 -0.079 0.000 1.018 104 I CA -1.986 59.251 61.300 -0.106 0.000 1.173 104 I CB 2.095 40.017 38.000 -0.130 0.000 1.326 104 I HN 0.400 nan 8.210 nan 0.000 0.462 105 P HA 0.230 nan 4.420 nan 0.000 0.271 105 P C -0.583 176.790 177.300 0.121 0.000 1.218 105 P CA 0.027 63.141 63.100 0.023 0.000 0.780 105 P CB 1.224 32.956 31.700 0.053 0.000 0.901 106 I N 4.429 125.050 120.570 0.084 0.000 2.382 106 I HA 0.366 4.535 4.170 -0.000 0.000 0.285 106 I C -0.438 175.739 176.117 0.100 0.000 1.007 106 I CA -0.665 60.657 61.300 0.036 0.000 1.142 106 I CB 0.692 38.712 38.000 0.033 0.000 1.289 106 I HN 0.390 nan 8.210 nan 0.000 0.453 107 Y N 3.867 124.138 120.300 -0.048 0.000 2.581 107 Y HA 0.792 5.342 4.550 -0.000 0.000 0.337 107 Y C -0.657 175.224 175.900 -0.032 0.000 1.108 107 Y CA -1.116 56.961 58.100 -0.038 0.000 1.033 107 Y CB 1.046 39.484 38.460 -0.036 0.000 1.318 107 Y HN 0.447 nan 8.280 nan 0.000 0.459 108 S N 0.398 116.157 115.700 0.100 0.000 2.726 108 S HA 0.688 5.158 4.470 -0.000 0.000 0.308 108 S C 0.995 175.693 174.600 0.163 0.000 1.115 108 S CA -0.327 57.900 58.200 0.043 0.000 0.965 108 S CB 1.413 64.618 63.200 0.008 0.000 1.145 108 S HN 1.287 nan 8.310 nan 0.000 0.532 109 K N 1.650 122.113 120.400 0.105 0.000 2.052 109 K HA -0.240 4.080 4.320 -0.000 0.000 0.215 109 K C 1.671 178.319 176.600 0.081 0.000 1.053 109 K CA 2.613 58.960 56.287 0.101 0.000 0.934 109 K CB -2.141 30.393 32.500 0.057 0.000 0.717 109 K HN 0.786 nan 8.250 nan 0.000 0.450 110 N N 1.293 120.029 118.700 0.060 0.000 2.018 110 N HA -0.138 4.602 4.740 -0.000 0.000 0.196 110 N C 0.853 176.393 175.510 0.051 0.000 1.043 110 N CA 1.917 54.994 53.050 0.046 0.000 0.856 110 N CB -0.198 38.309 38.487 0.034 0.000 1.042 110 N HN 0.820 nan 8.380 nan 0.000 0.423 111 K N -0.510 119.930 120.400 0.066 0.000 2.555 111 K HA 0.484 4.804 4.320 -0.000 0.000 0.279 111 K C -1.235 175.417 176.600 0.087 0.000 0.986 111 K CA -0.882 55.442 56.287 0.061 0.000 0.880 111 K CB 1.831 34.358 32.500 0.044 0.000 1.474 111 K HN -0.196 nan 8.250 nan 0.000 0.433 112 R N 0.756 121.293 120.500 0.063 0.000 2.390 112 R HA 0.262 4.602 4.340 -0.000 0.000 0.291 112 R C 0.165 176.483 176.300 0.030 0.000 1.070 112 R CA -0.530 55.606 56.100 0.060 0.000 1.014 112 R CB 1.184 31.487 30.300 0.006 0.000 1.007 112 R HN 0.447 nan 8.270 nan 0.000 0.466 113 V N 0.869 120.799 119.914 0.028 0.000 3.219 113 V HA 0.331 4.451 4.120 -0.000 0.000 0.240 113 V C 0.778 176.846 176.094 -0.043 0.000 1.222 113 V CA 1.186 63.494 62.300 0.014 0.000 1.181 113 V CB 0.941 32.790 31.823 0.044 0.000 0.941 113 V HN 1.052 nan 8.190 nan 0.000 0.471 114 G N -0.659 108.085 108.800 -0.094 0.000 2.356 114 G HA2 0.459 4.419 3.960 -0.000 0.000 0.281 114 G HA3 0.459 4.419 3.960 -0.000 0.000 0.281 114 G C -2.094 172.638 174.900 -0.280 0.000 1.246 114 G CA 0.081 45.009 45.100 -0.286 0.000 0.889 114 G HN 0.013 nan 8.290 nan 0.000 0.486 115 V N 0.144 119.786 119.914 -0.454 0.000 2.808 115 V HA 0.689 4.809 4.120 -0.000 0.000 0.308 115 V C -1.189 174.711 176.094 -0.323 0.000 1.099 115 V CA -0.641 61.431 62.300 -0.380 0.000 0.920 115 V CB 1.829 33.333 31.823 -0.533 0.000 1.014 115 V HN 0.831 nan 8.190 nan 0.000 0.425 116 L N 3.553 124.671 121.223 -0.174 0.000 2.313 116 L HA 0.788 5.128 4.340 -0.000 0.000 0.283 116 L C -0.091 176.661 176.870 -0.198 0.000 1.013 116 L CA 0.400 55.192 54.840 -0.079 0.000 0.816 116 L CB 1.848 43.894 42.059 -0.022 0.000 1.236 116 L HN 0.699 nan 8.230 nan 0.000 0.419 117 S N 6.084 121.676 115.700 -0.179 0.000 2.552 117 S HA 0.753 5.223 4.470 -0.000 0.000 0.314 117 S C -0.874 173.725 174.600 -0.001 0.000 1.099 117 S CA -0.564 57.547 58.200 -0.148 0.000 1.070 117 S CB 0.414 63.472 63.200 -0.237 0.000 0.998 117 S HN 0.492 nan 8.310 nan 0.000 0.474 118 I N 4.008 124.603 120.570 0.042 0.000 2.447 118 I HA 0.542 4.712 4.170 -0.000 0.000 0.287 118 I C 0.490 176.809 176.117 0.336 0.000 1.023 118 I CA -0.857 60.528 61.300 0.143 0.000 1.083 118 I CB 2.071 40.102 38.000 0.052 0.000 1.245 118 I HN 0.718 nan 8.210 nan 0.000 0.434 119 G N 5.376 114.410 108.800 0.390 0.000 2.452 119 G HA2 0.759 4.719 3.960 -0.000 0.000 0.324 119 G HA3 0.759 4.719 3.960 -0.000 0.000 0.324 119 G C -0.915 174.235 174.900 0.417 0.000 1.214 119 G CA -0.670 44.664 45.100 0.391 0.000 0.947 119 G HN 0.535 nan 8.290 nan 0.000 0.478 120 R N 1.025 121.742 120.500 0.361 0.000 2.599 120 R HA 0.314 4.654 4.340 -0.000 0.000 0.295 120 R C 0.582 176.991 176.300 0.182 0.000 0.963 120 R CA -0.837 55.419 56.100 0.260 0.000 0.883 120 R CB 2.741 33.171 30.300 0.216 0.000 1.171 120 R HN 0.495 nan 8.270 nan 0.000 0.450 121 K N 1.010 121.487 120.400 0.129 0.000 2.217 121 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 121 K C 0.251 176.893 176.600 0.070 0.000 1.051 121 K CA 1.101 57.442 56.287 0.090 0.000 0.952 121 K CB 0.292 32.831 32.500 0.065 0.000 0.736 121 K HN 0.446 nan 8.250 nan 0.000 0.453 122 Q N 0.561 120.395 119.800 0.057 0.000 2.222 122 Q HA 0.146 4.486 4.340 -0.000 0.000 0.252 122 Q C -0.439 175.599 176.000 0.062 0.000 0.926 122 Q CA -0.188 55.636 55.803 0.034 0.000 0.899 122 Q CB 1.527 30.258 28.738 -0.012 0.000 1.250 122 Q HN 0.058 nan 8.270 nan 0.000 0.441 123 Q N 1.645 121.483 119.800 0.063 0.000 2.620 123 Q HA 0.218 4.558 4.340 -0.000 0.000 0.333 123 Q C -0.730 175.315 176.000 0.074 0.000 1.017 123 Q CA -0.122 55.745 55.803 0.107 0.000 0.962 123 Q CB -0.039 28.762 28.738 0.105 0.000 1.297 123 Q HN 0.443 nan 8.270 nan 0.000 0.419 124 I N 0.868 121.447 120.570 0.015 0.000 2.371 124 I HA 0.071 4.241 4.170 -0.000 0.000 0.290 124 I C 0.188 176.254 176.117 -0.084 0.000 1.028 124 I CA -0.575 60.695 61.300 -0.050 0.000 1.345 124 I CB 0.905 38.834 38.000 -0.119 0.000 1.407 124 I HN 0.106 nan 8.210 nan 0.000 0.501 125 D N 4.570 124.914 120.400 -0.092 0.000 2.368 125 D HA 0.020 4.660 4.640 -0.000 0.000 0.240 125 D C -0.751 175.402 176.300 -0.246 0.000 1.169 125 D CA 0.185 54.058 54.000 -0.211 0.000 0.906 125 D CB 0.438 41.129 40.800 -0.182 0.000 1.187 125 D HN 0.229 nan 8.370 nan 0.000 0.435 126 W N 1.379 122.460 121.300 -0.365 0.000 2.368 126 W HA 0.173 4.832 4.660 -0.001 0.000 0.316 126 W C 0.920 177.352 176.519 -0.146 0.000 1.375 126 W CA -0.364 56.866 57.345 -0.192 0.000 1.261 126 W CB 0.188 29.530 29.460 -0.197 0.000 1.298 126 W HN 0.179 nan 8.180 nan 0.000 0.539 127 S N 3.035 118.767 115.700 0.054 0.000 2.624 127 S HA 0.114 4.584 4.470 -0.000 0.000 0.263 127 S C 0.716 175.332 174.600 0.027 0.000 1.287 127 S CA -0.713 57.493 58.200 0.009 0.000 0.990 127 S CB 1.068 64.249 63.200 -0.031 0.000 0.950 127 S HN 0.562 nan 8.310 nan 0.000 0.561 128 L N 0.754 121.963 121.223 -0.024 0.000 2.093 128 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 128 L C 1.798 178.598 176.870 -0.116 0.000 1.085 128 L CA 1.937 56.749 54.840 -0.047 0.000 0.755 128 L CB -0.999 41.029 42.059 -0.051 0.000 0.904 128 L HN 0.760 nan 8.230 nan 0.000 0.435 129 D N -0.193 120.099 120.400 -0.180 0.000 2.123 129 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 129 D C 1.734 177.709 176.300 -0.542 0.000 0.992 129 D CA 1.461 55.202 54.000 -0.432 0.000 0.833 129 D CB -0.126 40.446 40.800 -0.380 0.000 0.954 129 D HN 0.420 nan 8.370 nan 0.000 0.455 130 D N -0.102 120.227 120.400 -0.118 0.000 2.123 130 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 130 D C 2.124 178.560 176.300 0.226 0.000 0.976 130 D CA 0.267 54.381 54.000 0.190 0.000 0.831 130 D CB -0.171 40.858 40.800 0.383 0.000 0.974 130 D HN 0.102 nan 8.370 nan 0.000 0.469 131 L N 1.027 122.339 121.223 0.147 0.000 2.131 131 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 131 L C 2.336 179.210 176.870 0.006 0.000 1.092 131 L CA 0.831 55.709 54.840 0.064 0.000 0.759 131 L CB -1.305 40.771 42.059 0.029 0.000 0.903 131 L HN -0.074 nan 8.230 nan 0.000 0.435 132 A N -0.807 121.967 122.820 -0.076 0.000 1.841 132 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 132 A C 2.303 179.906 177.584 0.031 0.000 1.195 132 A CA 1.409 53.390 52.037 -0.092 0.000 0.611 132 A CB -0.984 17.884 19.000 -0.220 0.000 0.835 132 A HN 0.331 nan 8.150 nan 0.000 0.443 133 F N -0.832 119.150 119.950 0.054 0.000 2.091 133 F HA -0.229 4.297 4.527 -0.000 0.000 0.299 133 F C 2.243 178.067 175.800 0.040 0.000 1.103 133 F CA 0.940 58.968 58.000 0.048 0.000 1.228 133 F CB -0.310 38.732 39.000 0.070 0.000 0.984 133 F HN 0.239 nan 8.300 nan 0.000 0.477 134 L N 0.713 122.089 121.223 0.254 0.000 2.083 134 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 134 L C 2.175 179.077 176.870 0.052 0.000 1.083 134 L CA 1.795 56.711 54.840 0.127 0.000 0.752 134 L CB -0.881 41.223 42.059 0.075 0.000 0.899 134 L HN -0.010 nan 8.230 nan 0.000 0.433 135 E N -1.048 119.179 120.200 0.044 0.000 2.106 135 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 135 E C 2.163 178.782 176.600 0.032 0.000 0.984 135 E CA 0.892 57.300 56.400 0.012 0.000 0.806 135 E CB -0.125 29.575 29.700 0.000 0.000 0.750 135 E HN 0.405 nan 8.360 nan 0.000 0.458 136 Q N -0.430 119.413 119.800 0.071 0.000 2.124 136 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 136 Q C 1.928 177.964 176.000 0.060 0.000 0.977 136 Q CA 0.817 56.661 55.803 0.068 0.000 0.850 136 Q CB -0.228 28.573 28.738 0.106 0.000 0.901 136 Q HN 0.268 nan 8.270 nan 0.000 0.429 137 L N 0.012 121.277 121.223 0.071 0.000 2.179 137 L HA -0.075 4.264 4.340 -0.000 0.000 0.208 137 L C 2.144 179.095 176.870 0.135 0.000 1.096 137 L CA 2.013 56.896 54.840 0.072 0.000 0.779 137 L CB -0.793 41.293 42.059 0.046 0.000 0.922 137 L HN 0.337 nan 8.230 nan 0.000 0.443 138 T N -5.085 109.498 114.554 0.048 0.000 3.010 138 T HA 0.005 4.355 4.350 -0.000 0.000 0.257 138 T C 1.352 175.989 174.700 -0.106 0.000 1.020 138 T CA 0.305 62.371 62.100 -0.056 0.000 0.938 138 T CB -0.122 68.686 68.868 -0.099 0.000 1.049 138 T HN 0.300 nan 8.240 nan 0.000 0.522 139 D N 2.416 122.797 120.400 -0.031 0.000 2.178 139 D HA -0.271 4.369 4.640 -0.000 0.000 0.201 139 D C 1.877 178.133 176.300 -0.072 0.000 0.980 139 D CA 1.621 55.577 54.000 -0.073 0.000 0.842 139 D CB -0.894 39.882 40.800 -0.040 0.000 0.948 139 D HN 0.717 nan 8.370 nan 0.000 0.472 140 H N 0.712 119.723 119.070 -0.099 0.000 2.470 140 H HA 0.072 4.628 4.556 -0.000 0.000 0.289 140 H C 2.330 177.595 175.328 -0.104 0.000 1.033 140 H CA 0.280 56.271 56.048 -0.094 0.000 1.331 140 H CB -0.715 28.996 29.762 -0.085 0.000 1.414 140 H HN 0.169 nan 8.280 nan 0.000 0.545 141 L N 0.960 121.666 121.223 -0.862 0.000 2.043 141 L HA -0.192 4.147 4.340 -0.000 0.000 0.212 141 L C 3.134 179.799 176.870 -0.342 0.000 1.075 141 L CA 1.350 55.749 54.840 -0.734 0.000 0.752 141 L CB -0.600 41.118 42.059 -0.567 0.000 0.891 141 L HN 0.409 nan 8.230 nan 0.000 0.432 142 A N -0.701 121.976 122.820 -0.239 0.000 1.908 142 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 142 A C 2.251 179.779 177.584 -0.093 0.000 1.181 142 A CA 2.087 54.044 52.037 -0.133 0.000 0.627 142 A CB -0.824 18.092 19.000 -0.139 0.000 0.818 142 A HN 0.250 nan 8.150 nan 0.000 0.445 143 V N -0.620 119.236 119.914 -0.098 0.000 2.379 143 V HA -0.175 3.944 4.120 -0.000 0.000 0.245 143 V C 2.752 178.815 176.094 -0.051 0.000 1.044 143 V CA 2.122 64.389 62.300 -0.055 0.000 1.036 143 V CB -0.810 30.990 31.823 -0.038 0.000 0.664 143 V HN 0.545 nan 8.190 nan 0.000 0.453 144 S N 0.021 115.676 115.700 -0.075 0.000 2.374 144 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 144 S C 1.852 176.414 174.600 -0.063 0.000 1.037 144 S CA 1.889 60.054 58.200 -0.060 0.000 1.024 144 S CB -0.334 62.826 63.200 -0.066 0.000 0.861 144 S HN 0.508 nan 8.310 nan 0.000 0.456 145 I N 1.050 121.571 120.570 -0.082 0.000 2.233 145 I HA -0.116 4.054 4.170 -0.000 0.000 0.243 145 I C 2.526 178.646 176.117 0.004 0.000 1.093 145 I CA 0.983 62.258 61.300 -0.040 0.000 1.380 145 I CB -0.409 37.576 38.000 -0.025 0.000 1.067 145 I HN 0.277 nan 8.210 nan 0.000 0.413 146 E N 1.036 121.236 120.200 0.000 0.000 2.114 146 E HA -0.266 4.083 4.350 -0.000 0.000 0.199 146 E C 1.852 178.467 176.600 0.024 0.000 1.008 146 E CA 1.497 57.907 56.400 0.016 0.000 0.810 146 E CB -0.162 29.543 29.700 0.008 0.000 0.739 146 E HN 0.459 nan 8.360 nan 0.000 0.456 147 N N 0.118 118.825 118.700 0.012 0.000 2.166 147 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 147 N C 1.900 177.446 175.510 0.061 0.000 1.019 147 N CA 0.720 53.783 53.050 0.021 0.000 0.856 147 N CB -0.382 38.096 38.487 -0.014 0.000 0.993 147 N HN 0.003 nan 8.380 nan 0.000 0.426 148 V N 1.655 121.601 119.914 0.053 0.000 2.261 148 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 148 V C 2.666 178.840 176.094 0.133 0.000 1.047 148 V CA 2.546 64.909 62.300 0.105 0.000 1.015 148 V CB -1.182 30.681 31.823 0.067 0.000 0.642 148 V HN 0.519 nan 8.190 nan 0.000 0.446 149 E N -0.596 119.657 120.200 0.087 0.000 2.268 149 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 149 E C 2.040 178.682 176.600 0.070 0.000 0.995 149 E CA 1.440 57.883 56.400 0.071 0.000 0.836 149 E CB -0.500 29.233 29.700 0.056 0.000 0.763 149 E HN 0.600 nan 8.360 nan 0.000 0.491 150 L N -1.364 119.909 121.223 0.085 0.000 2.179 150 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 150 L C 2.571 179.517 176.870 0.127 0.000 1.096 150 L CA 1.058 55.948 54.840 0.083 0.000 0.779 150 L CB -0.010 42.091 42.059 0.071 0.000 0.922 150 L HN 0.500 nan 8.230 nan 0.000 0.443 151 Y N 0.504 120.808 120.300 0.006 0.000 2.220 151 Y HA 0.002 4.551 4.550 -0.000 0.000 0.291 151 Y C 1.890 177.795 175.900 0.007 0.000 1.129 151 Y CA 0.966 59.069 58.100 0.005 0.000 1.161 151 Y CB -0.670 37.792 38.460 0.004 0.000 0.997 151 Y HN 0.065 nan 8.280 nan 0.000 0.522 152 G N 0.730 109.516 108.800 -0.024 0.000 3.263 152 G HA2 0.375 4.335 3.960 -0.000 0.000 0.246 152 G HA3 0.375 4.335 3.960 -0.000 0.000 0.246 152 G C -0.018 174.834 174.900 -0.080 0.000 0.982 152 G CA 0.720 45.756 45.100 -0.107 0.000 1.897 152 G HN 0.662 nan 8.290 nan 0.000 0.624 153 Q N 0.000 119.740 119.800 -0.100 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 153 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481