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 3jwk_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMRVSFMV AMDENRVIGK DNNLPWRLPS ELQYVKKTTM GHPLIMGRKN DATA SEQUENCE YEAIGRPLPG RRNIIVTRNE GYHVEGCEVA HSVEEVFELC KNEEEIFIFG DATA SEQUENCE GAQIFDLFLP YVDKLYITKI HHAFEGDTFF PEMDMTNWKE VFVEKGLTDE DATA SEQUENCE KNPYTYYYHV YEKQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.069 175.328 -0.432 0.000 0.993 -2 H CA 0.000 55.932 56.048 -0.193 0.000 1.023 -2 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 -1 H N 0.785 119.667 119.070 -0.314 0.000 2.511 -1 H HA 0.268 4.832 4.556 0.013 0.000 0.346 -1 H C -0.316 174.772 175.328 -0.400 0.000 1.128 -1 H CA 0.096 55.833 56.048 -0.519 0.000 1.342 -1 H CB 1.265 30.503 29.762 -0.874 0.000 1.470 -1 H HN 0.499 nan 8.280 nan 0.000 0.546 0 H N 1.535 120.565 119.070 -0.066 0.000 2.827 0 H HA 0.064 4.627 4.556 0.011 0.000 0.269 0 H C 1.028 176.343 175.328 -0.021 0.000 1.031 0 H CA -0.466 55.541 56.048 -0.069 0.000 1.202 0 H CB 0.573 30.314 29.762 -0.036 0.000 1.511 0 H HN 0.507 nan 8.280 nan 0.000 0.517 1 M N 1.245 120.907 119.600 0.104 0.000 2.242 1 M HA 0.191 4.677 4.480 0.010 0.000 0.344 1 M C 0.173 176.524 176.300 0.086 0.000 1.140 1 M CA -0.235 55.114 55.300 0.081 0.000 1.160 1 M CB 0.697 33.334 32.600 0.062 0.000 1.491 1 M HN 0.072 nan 8.290 nan 0.000 0.459 2 R N 2.041 122.566 120.500 0.041 0.000 2.401 2 R HA 0.425 4.772 4.340 0.010 0.000 0.299 2 R C -1.459 174.860 176.300 0.032 0.000 1.064 2 R CA -0.346 55.773 56.100 0.031 0.000 1.000 2 R CB 0.425 30.713 30.300 -0.020 0.000 0.973 2 R HN 0.680 nan 8.270 nan 0.000 0.438 3 V N 4.606 124.592 119.914 0.120 0.000 2.318 3 V HA 0.207 4.333 4.120 0.010 0.000 0.271 3 V C -0.299 175.929 176.094 0.225 0.000 1.030 3 V CA -0.331 62.080 62.300 0.185 0.000 0.844 3 V CB 1.132 33.152 31.823 0.327 0.000 1.015 3 V HN 0.781 nan 8.190 nan 0.000 0.460 4 S N 4.789 120.564 115.700 0.126 0.000 2.509 4 S HA 0.725 5.201 4.470 0.010 0.000 0.297 4 S C -0.618 174.355 174.600 0.623 0.000 1.118 4 S CA -0.367 57.988 58.200 0.258 0.000 1.074 4 S CB 1.055 64.171 63.200 -0.139 0.000 1.038 4 S HN 0.421 nan 8.310 nan 0.000 0.498 5 F N 2.299 122.526 119.950 0.462 0.000 2.399 5 F HA 0.608 5.145 4.527 0.017 0.000 0.334 5 F C 0.157 176.328 175.800 0.618 0.000 1.097 5 F CA -1.419 56.903 58.000 0.537 0.000 1.076 5 F CB 1.472 40.739 39.000 0.444 0.000 1.162 5 F HN 0.374 nan 8.300 nan 0.000 0.495 6 M N 5.144 125.184 119.600 0.733 0.000 2.142 6 M HA 0.661 5.147 4.480 0.010 0.000 0.299 6 M C -2.074 174.460 176.300 0.390 0.000 0.960 6 M CA -0.482 55.163 55.300 0.576 0.000 0.920 6 M CB 1.333 34.265 32.600 0.553 0.000 1.541 6 M HN 0.315 nan 8.290 nan 0.000 0.429 7 V N 3.961 123.999 119.914 0.206 0.000 3.012 7 V HA 0.980 5.106 4.120 0.010 0.000 0.307 7 V C -1.731 174.387 176.094 0.040 0.000 1.166 7 V CA -0.226 62.074 62.300 -0.000 0.000 0.974 7 V CB 2.244 33.701 31.823 -0.610 0.000 1.040 7 V HN 1.062 nan 8.190 nan 0.000 0.428 8 A N 7.744 130.625 122.820 0.101 0.000 2.318 8 A HA 0.963 5.290 4.320 0.010 0.000 0.317 8 A C -0.555 177.136 177.584 0.178 0.000 1.159 8 A CA -0.460 51.664 52.037 0.145 0.000 0.799 8 A CB 1.258 20.419 19.000 0.268 0.000 1.194 8 A HN 1.530 nan 8.150 nan 0.000 0.479 9 M N 1.729 121.340 119.600 0.019 0.000 2.593 9 M HA 0.690 5.176 4.480 0.010 0.000 0.290 9 M C -1.250 175.018 176.300 -0.053 0.000 1.244 9 M CA -0.793 54.552 55.300 0.075 0.000 0.857 9 M CB 2.004 34.639 32.600 0.058 0.000 1.738 9 M HN 0.633 nan 8.290 nan 0.000 0.461 10 D N 0.947 121.378 120.400 0.052 0.000 2.511 10 D HA 0.212 4.859 4.640 0.010 0.000 0.276 10 D C 0.341 176.694 176.300 0.089 0.000 1.220 10 D CA -0.062 53.989 54.000 0.084 0.000 1.077 10 D CB 0.390 41.402 40.800 0.354 0.000 1.126 10 D HN 0.834 nan 8.370 nan 0.000 0.583 11 E N -1.299 118.941 120.200 0.066 0.000 2.265 11 E HA -0.131 4.225 4.350 0.010 0.000 0.196 11 E C 0.449 177.076 176.600 0.045 0.000 0.996 11 E CA 0.976 57.378 56.400 0.002 0.000 0.832 11 E CB -0.272 29.401 29.700 -0.046 0.000 0.756 11 E HN 0.437 nan 8.360 nan 0.000 0.491 12 N N -0.240 118.533 118.700 0.121 0.000 2.275 12 N HA 0.200 4.946 4.740 0.010 0.000 0.236 12 N C -0.684 175.003 175.510 0.296 0.000 1.154 12 N CA -0.163 52.994 53.050 0.178 0.000 0.866 12 N CB 0.628 39.240 38.487 0.209 0.000 1.093 12 N HN -0.030 nan 8.380 nan 0.000 0.515 13 R N -1.232 119.417 120.500 0.248 0.000 3.989 13 R HA -0.134 4.212 4.340 0.010 0.000 0.377 13 R C -0.631 175.866 176.300 0.328 0.000 1.158 13 R CA 0.217 56.506 56.100 0.315 0.000 1.035 13 R CB -2.432 28.081 30.300 0.355 0.000 1.557 13 R HN 0.030 nan 8.270 nan 0.000 0.551 14 V N 2.528 122.560 119.914 0.196 0.000 2.599 14 V HA -0.016 4.110 4.120 0.010 0.000 0.300 14 V C 1.886 178.043 176.094 0.106 0.000 1.034 14 V CA 1.284 63.530 62.300 -0.089 0.000 1.115 14 V CB 0.708 32.498 31.823 -0.055 0.000 0.934 14 V HN 0.376 nan 8.190 nan 0.000 0.485 15 I N 1.680 122.238 120.570 -0.019 0.000 4.288 15 I HA 0.663 4.840 4.170 0.010 0.000 0.331 15 I C 0.733 176.693 176.117 -0.262 0.000 1.322 15 I CA 0.214 61.529 61.300 0.023 0.000 1.149 15 I CB 0.783 38.874 38.000 0.152 0.000 1.112 15 I HN 0.609 nan 8.210 nan 0.000 0.403 16 G N 1.526 110.149 108.800 -0.295 0.000 2.720 16 G HA2 0.496 4.462 3.960 0.010 0.000 0.295 16 G HA3 0.496 4.462 3.960 0.010 0.000 0.295 16 G C -2.112 172.622 174.900 -0.276 0.000 1.437 16 G CA -0.557 44.350 45.100 -0.323 0.000 0.886 16 G HN 0.043 nan 8.290 nan 0.000 0.509 17 K N 1.444 121.697 120.400 -0.245 0.000 2.535 17 K HA 0.380 4.707 4.320 0.010 0.000 0.250 17 K C -0.913 175.611 176.600 -0.126 0.000 0.948 17 K CA -0.457 55.736 56.287 -0.157 0.000 0.796 17 K CB 1.553 33.978 32.500 -0.124 0.000 1.216 17 K HN 0.524 nan 8.250 nan 0.000 0.432 18 D N 2.837 123.188 120.400 -0.082 0.000 2.686 18 D HA -0.220 4.426 4.640 0.010 0.000 0.235 18 D C 0.021 176.274 176.300 -0.078 0.000 1.160 18 D CA 1.382 55.345 54.000 -0.063 0.000 0.645 18 D CB -0.988 39.782 40.800 -0.049 0.000 1.039 18 D HN 0.904 nan 8.370 nan 0.000 0.423 19 N N -0.421 118.226 118.700 -0.088 0.000 2.714 19 N HA -0.239 4.508 4.740 0.010 0.000 0.250 19 N C -0.820 174.616 175.510 -0.123 0.000 1.117 19 N CA 1.406 54.401 53.050 -0.093 0.000 0.719 19 N CB -0.366 38.083 38.487 -0.064 0.000 1.081 19 N HN 0.580 nan 8.380 nan 0.000 0.557 20 N N -0.887 117.714 118.700 -0.164 0.000 2.774 20 N HA 0.449 5.195 4.740 0.010 0.000 0.264 20 N C -1.489 173.825 175.510 -0.326 0.000 1.415 20 N CA -0.616 52.307 53.050 -0.211 0.000 0.815 20 N CB 0.589 38.971 38.487 -0.175 0.000 1.514 20 N HN 0.047 nan 8.380 nan 0.000 0.523 21 L N 2.448 123.420 121.223 -0.420 0.000 2.367 21 L HA 0.432 4.778 4.340 0.010 0.000 0.275 21 L C -1.470 174.932 176.870 -0.779 0.000 1.129 21 L CA -1.330 53.069 54.840 -0.734 0.000 0.839 21 L CB 0.745 42.370 42.059 -0.723 0.000 1.133 21 L HN 0.524 nan 8.230 nan 0.000 0.453 22 P HA 0.009 nan 4.420 nan 0.000 0.237 22 P C -1.472 175.526 177.300 -0.504 0.000 1.178 22 P CA 0.532 63.230 63.100 -0.671 0.000 0.766 22 P CB -0.007 31.311 31.700 -0.638 0.000 0.876 23 W N -1.628 119.404 121.300 -0.447 0.000 3.029 23 W HA 0.616 5.287 4.660 0.018 0.000 0.339 23 W C -0.852 175.600 176.519 -0.112 0.000 1.198 23 W CA -1.365 55.811 57.345 -0.280 0.000 1.148 23 W CB 0.932 30.054 29.460 -0.563 0.000 1.451 23 W HN -0.491 nan 8.180 nan 0.000 0.564 24 R N 2.404 123.083 120.500 0.299 0.000 2.337 24 R HA 0.534 4.880 4.340 0.010 0.000 0.319 24 R C -1.800 174.632 176.300 0.219 0.000 0.954 24 R CA -0.760 55.451 56.100 0.184 0.000 0.840 24 R CB 0.949 31.312 30.300 0.106 0.000 1.164 24 R HN 0.651 nan 8.270 nan 0.000 0.472 25 L N 8.317 129.651 121.223 0.185 0.000 2.481 25 L HA 0.355 4.701 4.340 0.010 0.000 0.255 25 L C -1.766 175.155 176.870 0.085 0.000 1.192 25 L CA -2.228 52.656 54.840 0.073 0.000 0.924 25 L CB 1.672 43.656 42.059 -0.124 0.000 1.179 25 L HN 0.501 nan 8.230 nan 0.000 0.491 26 P HA -0.160 nan 4.420 nan 0.000 0.218 26 P C 1.646 179.021 177.300 0.126 0.000 1.148 26 P CA 1.055 64.210 63.100 0.093 0.000 0.822 26 P CB 0.537 32.280 31.700 0.073 0.000 0.784 27 S N -0.636 115.158 115.700 0.156 0.000 2.383 27 S HA -0.166 4.311 4.470 0.010 0.000 0.227 27 S C 2.083 176.877 174.600 0.323 0.000 1.026 27 S CA 0.971 59.307 58.200 0.227 0.000 0.981 27 S CB -0.770 62.592 63.200 0.271 0.000 0.818 27 S HN 0.037 nan 8.310 nan 0.000 0.472 28 E N 0.526 120.906 120.200 0.299 0.000 2.077 28 E HA -0.116 4.240 4.350 0.010 0.000 0.193 28 E C 1.986 178.790 176.600 0.339 0.000 0.989 28 E CA 0.958 57.586 56.400 0.381 0.000 0.800 28 E CB -0.283 29.474 29.700 0.094 0.000 0.746 28 E HN 0.408 nan 8.360 nan 0.000 0.452 29 L N 1.254 122.609 121.223 0.221 0.000 2.083 29 L HA -0.197 4.149 4.340 0.010 0.000 0.209 29 L C 2.515 179.477 176.870 0.153 0.000 1.083 29 L CA 1.514 56.459 54.840 0.176 0.000 0.752 29 L CB -0.628 41.504 42.059 0.122 0.000 0.899 29 L HN 0.141 nan 8.230 nan 0.000 0.433 30 Q N -2.034 117.860 119.800 0.156 0.000 2.084 30 Q HA -0.265 4.082 4.340 0.010 0.000 0.202 30 Q C 2.218 178.274 176.000 0.093 0.000 0.978 30 Q CA 1.922 57.790 55.803 0.109 0.000 0.844 30 Q CB -0.407 28.400 28.738 0.114 0.000 0.898 30 Q HN 0.549 nan 8.270 nan 0.000 0.426 31 Y N 0.994 121.301 120.300 0.010 0.000 2.165 31 Y HA -0.277 4.278 4.550 0.008 0.000 0.286 31 Y C 2.078 177.925 175.900 -0.088 0.000 1.155 31 Y CA 1.340 59.372 58.100 -0.114 0.000 1.164 31 Y CB -0.177 38.095 38.460 -0.312 0.000 0.978 31 Y HN -0.154 nan 8.280 nan 0.000 0.513 32 V N 1.207 121.160 119.914 0.065 0.000 2.287 32 V HA -0.358 3.768 4.120 0.010 0.000 0.248 32 V C 2.459 178.457 176.094 -0.159 0.000 1.053 32 V CA 2.434 64.723 62.300 -0.019 0.000 1.027 32 V CB -0.826 31.114 31.823 0.195 0.000 0.646 32 V HN 0.427 nan 8.190 nan 0.000 0.447 33 K N 0.729 121.079 120.400 -0.084 0.000 2.009 33 K HA -0.278 4.048 4.320 0.010 0.000 0.210 33 K C 2.328 178.817 176.600 -0.185 0.000 1.049 33 K CA 2.246 58.464 56.287 -0.115 0.000 0.929 33 K CB -0.310 32.161 32.500 -0.049 0.000 0.714 33 K HN 0.441 nan 8.250 nan 0.000 0.440 34 K N -0.139 120.147 120.400 -0.190 0.000 2.057 34 K HA -0.122 4.204 4.320 0.010 0.000 0.207 34 K C 1.692 178.117 176.600 -0.292 0.000 1.049 34 K CA 1.987 58.152 56.287 -0.203 0.000 0.931 34 K CB -0.154 32.243 32.500 -0.172 0.000 0.714 34 K HN 0.177 nan 8.250 nan 0.000 0.440 35 T N 0.246 114.516 114.554 -0.475 0.000 2.857 35 T HA -0.097 4.259 4.350 0.010 0.000 0.266 35 T C 1.830 176.168 174.700 -0.604 0.000 1.048 35 T CA 1.838 63.591 62.100 -0.579 0.000 1.139 35 T CB -0.259 68.079 68.868 -0.884 0.000 0.874 35 T HN 0.586 nan 8.240 nan 0.000 0.455 36 T N -1.000 113.156 114.554 -0.664 0.000 3.057 36 T HA 0.291 4.647 4.350 0.010 0.000 0.254 36 T C 0.774 175.326 174.700 -0.246 0.000 1.094 36 T CA -0.254 61.382 62.100 -0.774 0.000 1.088 36 T CB -0.364 68.022 68.868 -0.804 0.000 0.934 36 T HN 0.057 nan 8.240 nan 0.000 0.497 37 M N 2.620 122.107 119.600 -0.187 0.000 2.261 37 M HA 0.404 4.890 4.480 0.010 0.000 0.350 37 M C 1.384 177.622 176.300 -0.103 0.000 1.343 37 M CA 0.722 55.948 55.300 -0.123 0.000 1.003 37 M CB -0.621 31.910 32.600 -0.114 0.000 1.848 37 M HN 0.605 nan 8.290 nan 0.000 0.456 38 G N 2.764 111.475 108.800 -0.150 0.000 2.157 38 G HA2 -0.189 3.777 3.960 0.010 0.000 0.248 38 G HA3 -0.189 3.777 3.960 0.010 0.000 0.248 38 G C -0.098 174.546 174.900 -0.426 0.000 0.979 38 G CA 0.087 45.024 45.100 -0.271 0.000 0.650 38 G HN 0.866 nan 8.290 nan 0.000 0.529 39 H N -0.209 118.868 119.070 0.012 0.000 2.768 39 H HA 0.407 4.969 4.556 0.010 0.000 0.371 39 H C -2.667 172.694 175.328 0.055 0.000 1.151 39 H CA -1.782 54.318 56.048 0.087 0.000 1.165 39 H CB 2.143 32.072 29.762 0.278 0.000 1.722 39 H HN 0.019 nan 8.280 nan 0.000 0.543 40 P HA -0.009 nan 4.420 nan 0.000 0.268 40 P C -0.505 176.834 177.300 0.064 0.000 1.205 40 P CA -0.290 62.855 63.100 0.074 0.000 0.771 40 P CB 0.581 32.316 31.700 0.059 0.000 0.858 41 L N 4.858 126.047 121.223 -0.057 0.000 2.296 41 L HA 0.353 4.699 4.340 0.010 0.000 0.286 41 L C -0.167 176.653 176.870 -0.082 0.000 1.023 41 L CA -0.225 54.529 54.840 -0.144 0.000 0.812 41 L CB 0.639 42.465 42.059 -0.388 0.000 1.223 41 L HN 0.253 nan 8.230 nan 0.000 0.421 42 I N 4.984 125.519 120.570 -0.058 0.000 2.330 42 I HA 0.448 4.624 4.170 0.010 0.000 0.289 42 I C -0.091 175.985 176.117 -0.069 0.000 1.001 42 I CA -0.365 60.864 61.300 -0.118 0.000 1.193 42 I CB 0.964 38.779 38.000 -0.308 0.000 1.345 42 I HN 0.553 nan 8.210 nan 0.000 0.461 43 M N 4.075 123.653 119.600 -0.036 0.000 2.464 43 M HA 0.541 5.027 4.480 0.010 0.000 0.308 43 M C 0.508 176.786 176.300 -0.037 0.000 1.127 43 M CA -0.520 54.785 55.300 0.007 0.000 0.913 43 M CB 2.542 35.228 32.600 0.144 0.000 1.689 43 M HN 0.645 nan 8.290 nan 0.000 0.445 44 G N 0.970 109.727 108.800 -0.071 0.000 2.544 44 G HA2 0.108 4.075 3.960 0.010 0.000 0.242 44 G HA3 0.108 4.075 3.960 0.010 0.000 0.242 44 G C 0.693 175.565 174.900 -0.046 0.000 1.247 44 G CA -0.311 44.746 45.100 -0.071 0.000 0.840 44 G HN 0.861 nan 8.290 nan 0.000 0.578 45 R N 0.861 121.302 120.500 -0.099 0.000 2.105 45 R HA -0.096 4.250 4.340 0.010 0.000 0.239 45 R C 2.228 178.528 176.300 0.001 0.000 1.135 45 R CA 1.665 57.697 56.100 -0.114 0.000 0.967 45 R CB -0.273 29.849 30.300 -0.297 0.000 0.861 45 R HN 0.644 nan 8.270 nan 0.000 0.442 46 K N 0.086 120.471 120.400 -0.026 0.000 2.025 46 K HA -0.134 4.192 4.320 0.010 0.000 0.207 46 K C 1.921 178.509 176.600 -0.020 0.000 1.049 46 K CA 1.343 57.620 56.287 -0.017 0.000 0.933 46 K CB -0.325 32.155 32.500 -0.033 0.000 0.714 46 K HN 0.127 nan 8.250 nan 0.000 0.438 47 N N 1.172 119.855 118.700 -0.029 0.000 2.036 47 N HA -0.261 4.485 4.740 0.010 0.000 0.195 47 N C 1.732 177.250 175.510 0.014 0.000 1.037 47 N CA 1.674 54.703 53.050 -0.035 0.000 0.855 47 N CB -0.529 37.925 38.487 -0.056 0.000 1.033 47 N HN 0.224 nan 8.380 nan 0.000 0.423 48 Y N 1.140 121.434 120.300 -0.010 0.000 2.181 48 Y HA -0.087 4.465 4.550 0.003 0.000 0.288 48 Y C 2.064 177.984 175.900 0.033 0.000 1.146 48 Y CA 1.954 60.070 58.100 0.027 0.000 1.164 48 Y CB -0.321 38.162 38.460 0.038 0.000 0.982 48 Y HN 0.255 nan 8.280 nan 0.000 0.515 49 E N -0.273 119.907 120.200 -0.034 0.000 2.204 49 E HA -0.148 4.208 4.350 0.010 0.000 0.194 49 E C 2.277 178.779 176.600 -0.163 0.000 0.989 49 E CA 0.698 57.048 56.400 -0.083 0.000 0.824 49 E CB -0.228 29.524 29.700 0.088 0.000 0.756 49 E HN 0.587 nan 8.360 nan 0.000 0.477 50 A N 0.992 123.729 122.820 -0.139 0.000 1.969 50 A HA -0.125 4.202 4.320 0.010 0.000 0.218 50 A C 2.081 179.562 177.584 -0.171 0.000 1.169 50 A CA 0.815 52.773 52.037 -0.133 0.000 0.635 50 A CB -0.362 18.570 19.000 -0.113 0.000 0.810 50 A HN 0.117 nan 8.150 nan 0.000 0.445 51 I N -1.404 119.019 120.570 -0.245 0.000 2.233 51 I HA -0.006 4.171 4.170 0.010 0.000 0.243 51 I C 2.152 178.081 176.117 -0.315 0.000 1.093 51 I CA 1.181 62.330 61.300 -0.251 0.000 1.380 51 I CB -0.415 37.448 38.000 -0.229 0.000 1.067 51 I HN 0.472 nan 8.210 nan 0.000 0.413 52 G N 1.584 110.052 108.800 -0.552 0.000 2.205 52 G HA2 -0.291 3.675 3.960 0.010 0.000 0.261 52 G HA3 -0.291 3.675 3.960 0.010 0.000 0.261 52 G C 0.445 175.201 174.900 -0.240 0.000 0.980 52 G CA 0.474 45.350 45.100 -0.374 0.000 0.632 52 G HN 0.586 nan 8.290 nan 0.000 0.533 53 R N -0.989 119.370 120.500 -0.235 0.000 2.680 53 R HA 0.633 4.979 4.340 0.010 0.000 0.269 53 R C -3.441 172.955 176.300 0.160 0.000 1.026 53 R CA -2.039 54.080 56.100 0.031 0.000 0.889 53 R CB 0.997 31.304 30.300 0.012 0.000 1.241 53 R HN 0.040 nan 8.270 nan 0.000 0.463 54 P HA 0.066 nan 4.420 nan 0.000 0.268 54 P C -0.529 176.830 177.300 0.097 0.000 1.205 54 P CA -0.185 63.039 63.100 0.206 0.000 0.771 54 P CB 0.501 32.265 31.700 0.107 0.000 0.858 55 L N 5.451 126.716 121.223 0.069 0.000 2.319 55 L HA 0.285 4.631 4.340 0.010 0.000 0.280 55 L C -1.669 175.188 176.870 -0.021 0.000 1.099 55 L CA -1.904 52.940 54.840 0.006 0.000 0.828 55 L CB 0.392 42.428 42.059 -0.039 0.000 1.150 55 L HN 0.245 nan 8.230 nan 0.000 0.442 56 P HA 0.095 nan 4.420 nan 0.000 0.272 56 P C 0.651 177.921 177.300 -0.049 0.000 1.223 56 P CA 0.183 63.266 63.100 -0.028 0.000 0.784 56 P CB 1.146 32.832 31.700 -0.022 0.000 0.923 57 G N 1.351 110.122 108.800 -0.047 0.000 2.162 57 G HA2 -0.248 3.718 3.960 0.010 0.000 0.260 57 G HA3 -0.248 3.718 3.960 0.010 0.000 0.260 57 G C 0.133 174.989 174.900 -0.073 0.000 0.976 57 G CA 0.002 45.067 45.100 -0.059 0.000 0.655 57 G HN 0.675 nan 8.290 nan 0.000 0.533 58 R N -0.883 119.574 120.500 -0.071 0.000 2.725 58 R HA 0.562 4.908 4.340 0.010 0.000 0.277 58 R C 0.041 176.307 176.300 -0.057 0.000 0.987 58 R CA -1.045 55.010 56.100 -0.074 0.000 0.901 58 R CB 1.245 31.478 30.300 -0.112 0.000 1.207 58 R HN 0.171 nan 8.270 nan 0.000 0.463 59 R N 1.621 122.095 120.500 -0.043 0.000 2.404 59 R HA 0.087 4.434 4.340 0.010 0.000 0.315 59 R C -0.629 175.639 176.300 -0.053 0.000 1.032 59 R CA 0.005 56.083 56.100 -0.037 0.000 0.992 59 R CB 0.120 30.409 30.300 -0.019 0.000 0.959 59 R HN 0.375 nan 8.270 nan 0.000 0.428 60 N N 3.396 122.060 118.700 -0.060 0.000 2.420 60 N HA 0.254 5.000 4.740 0.010 0.000 0.249 60 N C -0.799 174.648 175.510 -0.104 0.000 1.033 60 N CA -0.094 52.909 53.050 -0.078 0.000 0.944 60 N CB 0.981 39.431 38.487 -0.061 0.000 1.113 60 N HN 0.380 nan 8.380 nan 0.000 0.502 61 I N 3.314 123.825 120.570 -0.098 0.000 2.382 61 I HA 0.389 4.565 4.170 0.010 0.000 0.286 61 I C -0.383 175.660 176.117 -0.123 0.000 1.002 61 I CA -0.613 60.624 61.300 -0.105 0.000 1.135 61 I CB 1.179 39.134 38.000 -0.075 0.000 1.288 61 I HN 0.266 nan 8.210 nan 0.000 0.448 62 I N 6.755 127.227 120.570 -0.162 0.000 2.336 62 I HA 0.345 4.521 4.170 0.010 0.000 0.292 62 I C -0.341 175.659 176.117 -0.196 0.000 0.991 62 I CA -0.891 60.303 61.300 -0.176 0.000 1.227 62 I CB 1.749 39.614 38.000 -0.225 0.000 1.366 62 I HN 0.170 nan 8.210 nan 0.000 0.466 63 V N 4.982 124.798 119.914 -0.164 0.000 2.370 63 V HA 0.531 4.657 4.120 0.010 0.000 0.279 63 V C 0.096 176.067 176.094 -0.206 0.000 1.029 63 V CA -0.191 62.013 62.300 -0.160 0.000 0.870 63 V CB 1.346 33.150 31.823 -0.033 0.000 0.984 63 V HN 0.850 nan 8.190 nan 0.000 0.451 64 T N 4.079 118.492 114.554 -0.235 0.000 2.894 64 T HA 0.398 4.754 4.350 0.010 0.000 0.309 64 T C 0.517 175.212 174.700 -0.008 0.000 1.208 64 T CA -0.646 61.333 62.100 -0.202 0.000 1.016 64 T CB 1.823 70.438 68.868 -0.421 0.000 1.192 64 T HN 0.613 nan 8.240 nan 0.000 0.491 65 R N 1.461 121.962 120.500 0.002 0.000 2.297 65 R HA 0.161 4.507 4.340 0.010 0.000 0.197 65 R C 0.704 177.038 176.300 0.058 0.000 0.943 65 R CA 0.024 56.153 56.100 0.047 0.000 1.038 65 R CB -0.073 30.226 30.300 -0.002 0.000 0.957 65 R HN 0.542 nan 8.270 nan 0.000 0.484 66 N N 1.899 120.641 118.700 0.070 0.000 2.399 66 N HA -0.047 4.699 4.740 0.010 0.000 0.259 66 N C 0.558 176.117 175.510 0.082 0.000 1.160 66 N CA -0.166 52.923 53.050 0.065 0.000 0.946 66 N CB 0.627 39.168 38.487 0.090 0.000 1.156 66 N HN 0.019 nan 8.380 nan 0.000 0.489 67 E N 2.411 122.555 120.200 -0.093 0.000 2.478 67 E HA -0.051 4.306 4.350 0.010 0.000 0.198 67 E C 1.196 177.729 176.600 -0.111 0.000 1.046 67 E CA 0.257 56.492 56.400 -0.275 0.000 0.870 67 E CB 0.310 29.833 29.700 -0.295 0.000 0.818 67 E HN 0.757 nan 8.360 nan 0.000 0.527 68 G N -0.102 108.673 108.800 -0.042 0.000 3.393 68 G HA2 -0.041 3.925 3.960 0.010 0.000 0.255 68 G HA3 -0.041 3.925 3.960 0.010 0.000 0.255 68 G C -0.015 174.766 174.900 -0.199 0.000 1.097 68 G CA -0.427 44.635 45.100 -0.064 0.000 0.780 68 G HN 0.116 nan 8.290 nan 0.000 0.540 69 Y N 1.833 121.968 120.300 -0.276 0.000 2.377 69 Y HA 0.471 5.035 4.550 0.022 0.000 0.330 69 Y C -0.105 175.493 175.900 -0.503 0.000 1.108 69 Y CA -0.147 57.808 58.100 -0.243 0.000 1.308 69 Y CB 0.431 38.837 38.460 -0.091 0.000 1.216 69 Y HN 0.277 nan 8.280 nan 0.000 0.518 70 H N 2.672 121.521 119.070 -0.368 0.000 2.974 70 H HA 0.666 5.230 4.556 0.014 0.000 0.366 70 H C -1.434 173.668 175.328 -0.377 0.000 1.155 70 H CA -0.980 54.925 56.048 -0.238 0.000 1.186 70 H CB 1.844 31.534 29.762 -0.121 0.000 1.799 70 H HN 0.431 nan 8.280 nan 0.000 0.541 71 V N 1.755 121.615 119.914 -0.091 0.000 2.686 71 V HA 0.127 4.254 4.120 0.010 0.000 0.306 71 V C -0.213 175.861 176.094 -0.033 0.000 1.065 71 V CA -0.909 61.337 62.300 -0.089 0.000 0.894 71 V CB 1.991 33.749 31.823 -0.107 0.000 1.004 71 V HN 0.798 nan 8.190 nan 0.000 0.424 72 E N 2.879 123.072 120.200 -0.012 0.000 2.376 72 E HA 0.368 4.724 4.350 0.010 0.000 0.266 72 E C 1.154 177.755 176.600 0.002 0.000 1.009 72 E CA 1.033 57.429 56.400 -0.006 0.000 0.902 72 E CB 0.686 30.385 29.700 -0.002 0.000 0.972 72 E HN 1.179 nan 8.360 nan 0.000 0.439 73 G N 2.997 111.793 108.800 -0.007 0.000 2.162 73 G HA2 -0.266 3.700 3.960 0.010 0.000 0.260 73 G HA3 -0.266 3.700 3.960 0.010 0.000 0.260 73 G C -0.148 174.736 174.900 -0.026 0.000 0.976 73 G CA 0.072 45.169 45.100 -0.006 0.000 0.655 73 G HN 0.607 nan 8.290 nan 0.000 0.533 74 C N -0.180 119.087 119.300 -0.054 0.000 2.898 74 C HA 0.725 5.192 4.460 0.010 0.000 0.304 74 C C 0.159 175.105 174.990 -0.074 0.000 1.237 74 C CA -1.015 57.938 59.018 -0.107 0.000 1.529 74 C CB 1.977 29.567 27.740 -0.251 0.000 2.021 74 C HN 0.527 nan 8.230 nan 0.000 0.474 75 E N 0.483 120.636 120.200 -0.078 0.000 2.222 75 E HA 0.654 5.010 4.350 0.010 0.000 0.272 75 E C -1.254 175.301 176.600 -0.075 0.000 0.982 75 E CA -0.480 55.891 56.400 -0.049 0.000 0.842 75 E CB 1.758 31.437 29.700 -0.036 0.000 1.144 75 E HN 0.396 nan 8.360 nan 0.000 0.397 76 V N 1.516 121.392 119.914 -0.063 0.000 2.540 76 V HA 0.683 4.810 4.120 0.010 0.000 0.302 76 V C -0.454 175.479 176.094 -0.267 0.000 1.035 76 V CA -0.603 61.608 62.300 -0.148 0.000 0.873 76 V CB 1.420 33.203 31.823 -0.066 0.000 0.992 76 V HN 0.780 nan 8.190 nan 0.000 0.428 77 A N 2.457 125.049 122.820 -0.380 0.000 2.413 77 A HA 0.828 5.155 4.320 0.010 0.000 0.307 77 A C -0.410 176.829 177.584 -0.575 0.000 1.087 77 A CA -0.470 51.345 52.037 -0.371 0.000 0.750 77 A CB 1.119 20.034 19.000 -0.141 0.000 1.296 77 A HN 1.003 nan 8.150 nan 0.000 0.423 78 H N -0.041 119.000 119.070 -0.047 0.000 3.058 78 H HA 0.399 4.959 4.556 0.008 0.000 0.266 78 H C 0.209 175.490 175.328 -0.078 0.000 1.135 78 H CA 0.650 56.660 56.048 -0.063 0.000 1.174 78 H CB 0.658 30.388 29.762 -0.054 0.000 1.581 78 H HN 0.730 nan 8.280 nan 0.000 0.553 79 S N -1.680 114.002 115.700 -0.029 0.000 2.611 79 S HA 0.190 4.666 4.470 0.010 0.000 0.268 79 S C 0.583 175.051 174.600 -0.221 0.000 1.156 79 S CA -0.588 57.545 58.200 -0.111 0.000 0.817 79 S CB 1.038 64.190 63.200 -0.080 0.000 1.122 79 S HN -0.132 nan 8.310 nan 0.000 0.466 80 V N 1.670 121.328 119.914 -0.426 0.000 2.282 80 V HA -0.158 3.968 4.120 0.010 0.000 0.249 80 V C 2.648 178.302 176.094 -0.734 0.000 1.057 80 V CA 2.363 64.187 62.300 -0.794 0.000 1.032 80 V CB -0.924 30.319 31.823 -0.968 0.000 0.645 80 V HN 0.902 nan 8.190 nan 0.000 0.447 81 E N -0.315 119.641 120.200 -0.406 0.000 2.110 81 E HA -0.251 4.105 4.350 0.010 0.000 0.193 81 E C 2.194 178.757 176.600 -0.062 0.000 0.988 81 E CA 1.276 57.573 56.400 -0.172 0.000 0.804 81 E CB -0.193 29.474 29.700 -0.055 0.000 0.745 81 E HN 0.738 nan 8.360 nan 0.000 0.458 82 E N 0.702 120.860 120.200 -0.070 0.000 2.106 82 E HA -0.123 4.233 4.350 0.010 0.000 0.192 82 E C 2.158 178.761 176.600 0.005 0.000 0.984 82 E CA 0.783 57.179 56.400 -0.007 0.000 0.806 82 E CB 0.257 29.965 29.700 0.014 0.000 0.750 82 E HN -0.010 nan 8.360 nan 0.000 0.458 83 V N 0.783 120.677 119.914 -0.033 0.000 2.287 83 V HA -0.264 3.862 4.120 0.010 0.000 0.248 83 V C 2.097 178.286 176.094 0.158 0.000 1.053 83 V CA 1.845 64.162 62.300 0.030 0.000 1.027 83 V CB -0.668 31.198 31.823 0.071 0.000 0.646 83 V HN 0.362 nan 8.190 nan 0.000 0.447 84 F N 0.087 120.047 119.950 0.017 0.000 2.171 84 F HA -0.211 4.326 4.527 0.015 0.000 0.300 84 F C 2.610 178.413 175.800 0.005 0.000 1.090 84 F CA 1.292 59.285 58.000 -0.011 0.000 1.293 84 F CB -0.101 38.862 39.000 -0.061 0.000 1.013 84 F HN 0.234 nan 8.300 nan 0.000 0.486 85 E N 1.351 121.666 120.200 0.193 0.000 2.047 85 E HA -0.179 4.177 4.350 0.010 0.000 0.191 85 E C 2.036 178.691 176.600 0.091 0.000 0.987 85 E CA 1.231 57.698 56.400 0.112 0.000 0.799 85 E CB -0.505 29.241 29.700 0.076 0.000 0.752 85 E HN 0.363 nan 8.360 nan 0.000 0.449 86 L N -0.517 120.755 121.223 0.082 0.000 2.131 86 L HA -0.161 4.185 4.340 0.010 0.000 0.210 86 L C 1.641 178.552 176.870 0.069 0.000 1.092 86 L CA 0.902 55.779 54.840 0.061 0.000 0.759 86 L CB -0.075 42.008 42.059 0.040 0.000 0.903 86 L HN 0.301 nan 8.230 nan 0.000 0.435 87 C N -0.658 118.701 119.300 0.099 0.000 2.778 87 C HA 0.066 4.532 4.460 0.010 0.000 0.294 87 C C 2.225 177.271 174.990 0.094 0.000 1.331 87 C CA -0.771 58.305 59.018 0.096 0.000 1.741 87 C CB -0.948 26.861 27.740 0.114 0.000 2.106 87 C HN 0.482 nan 8.230 nan 0.000 0.603 88 K N 1.291 121.744 120.400 0.088 0.000 2.211 88 K HA -0.135 4.191 4.320 0.010 0.000 0.204 88 K C 0.837 177.488 176.600 0.085 0.000 1.047 88 K CA 1.872 58.204 56.287 0.075 0.000 0.935 88 K CB -0.363 32.178 32.500 0.068 0.000 0.728 88 K HN 0.552 nan 8.250 nan 0.000 0.452 89 N N 0.598 119.345 118.700 0.077 0.000 2.230 89 N HA 0.040 4.786 4.740 0.010 0.000 0.202 89 N C -0.724 174.829 175.510 0.071 0.000 1.119 89 N CA -0.295 52.799 53.050 0.074 0.000 0.851 89 N CB 0.476 38.996 38.487 0.056 0.000 0.990 89 N HN 0.174 nan 8.380 nan 0.000 0.497 90 E N 0.983 121.230 120.200 0.078 0.000 2.366 90 E HA 0.050 4.407 4.350 0.010 0.000 0.266 90 E C 0.496 177.153 176.600 0.095 0.000 1.051 90 E CA 0.141 56.594 56.400 0.089 0.000 0.884 90 E CB 1.187 30.945 29.700 0.097 0.000 1.006 90 E HN 0.298 nan 8.360 nan 0.000 0.417 91 E N 1.152 121.422 120.200 0.117 0.000 2.046 91 E HA -0.098 4.258 4.350 0.010 0.000 0.190 91 E C 0.352 176.987 176.600 0.060 0.000 0.982 91 E CA 0.859 57.320 56.400 0.102 0.000 0.800 91 E CB 0.418 30.203 29.700 0.141 0.000 0.756 91 E HN 0.431 nan 8.360 nan 0.000 0.449 92 E N 0.414 120.648 120.200 0.056 0.000 2.335 92 E HA 0.319 4.675 4.350 0.010 0.000 0.280 92 E C -1.422 175.104 176.600 -0.122 0.000 0.918 92 E CA -0.433 55.886 56.400 -0.136 0.000 0.765 92 E CB 1.532 31.002 29.700 -0.383 0.000 1.218 92 E HN 0.121 nan 8.360 nan 0.000 0.425 93 I N -0.105 120.359 120.570 -0.177 0.000 2.740 93 I HA 0.602 4.778 4.170 0.010 0.000 0.303 93 I C -1.349 174.610 176.117 -0.263 0.000 1.044 93 I CA -1.046 60.199 61.300 -0.092 0.000 1.064 93 I CB 1.491 39.496 38.000 0.008 0.000 1.249 93 I HN 0.351 nan 8.210 nan 0.000 0.433 94 F N 5.370 125.331 119.950 0.018 0.000 2.402 94 F HA 0.474 5.005 4.527 0.007 0.000 0.355 94 F C 0.137 175.969 175.800 0.055 0.000 1.123 94 F CA -0.841 57.202 58.000 0.072 0.000 1.021 94 F CB 1.425 40.437 39.000 0.020 0.000 1.160 94 F HN 0.215 nan 8.300 nan 0.000 0.451 95 I N 4.485 125.181 120.570 0.210 0.000 2.517 95 I HA -0.066 4.110 4.170 0.010 0.000 0.285 95 I C 0.395 176.638 176.117 0.209 0.000 1.106 95 I CA 0.303 61.593 61.300 -0.016 0.000 1.402 95 I CB -0.143 37.693 38.000 -0.274 0.000 1.399 95 I HN 0.622 nan 8.210 nan 0.000 0.535 96 F N 4.583 124.449 119.950 -0.141 0.000 2.682 96 F HA 0.462 4.996 4.527 0.013 0.000 0.308 96 F C 1.098 176.723 175.800 -0.292 0.000 1.093 96 F CA 0.227 58.199 58.000 -0.047 0.000 1.244 96 F CB 0.368 39.353 39.000 -0.025 0.000 1.052 96 F HN 0.697 nan 8.300 nan 0.000 0.573 97 G N 0.182 108.452 108.800 -0.883 0.000 2.631 97 G HA2 0.137 4.104 3.960 0.010 0.000 0.504 97 G HA3 0.137 4.104 3.960 0.010 0.000 0.504 97 G C 0.314 174.895 174.900 -0.531 0.000 1.306 97 G CA -0.643 43.690 45.100 -1.278 0.000 0.897 97 G HN 0.614 nan 8.290 nan 0.000 0.520 98 G N -1.210 107.374 108.800 -0.361 0.000 2.783 98 G HA2 0.673 4.639 3.960 0.010 0.000 0.182 98 G HA3 0.673 4.639 3.960 0.010 0.000 0.182 98 G C 1.712 176.479 174.900 -0.223 0.000 1.516 98 G CA 1.549 46.472 45.100 -0.296 0.000 1.079 98 G HN 2.022 nan 8.290 nan 0.000 0.573 99 A N -1.078 121.789 122.820 0.079 0.000 1.902 99 A HA -0.088 4.238 4.320 0.010 0.000 0.217 99 A C 2.320 179.992 177.584 0.147 0.000 1.181 99 A CA 2.129 54.312 52.037 0.243 0.000 0.623 99 A CB -0.667 18.464 19.000 0.218 0.000 0.818 99 A HN 0.625 nan 8.150 nan 0.000 0.443 100 Q N -1.231 118.603 119.800 0.056 0.000 2.084 100 Q HA -0.157 4.189 4.340 0.010 0.000 0.202 100 Q C 1.918 177.944 176.000 0.044 0.000 0.978 100 Q CA 1.404 57.232 55.803 0.041 0.000 0.844 100 Q CB -0.281 28.462 28.738 0.008 0.000 0.898 100 Q HN 0.611 nan 8.270 nan 0.000 0.426 101 I N -0.356 120.203 120.570 -0.018 0.000 2.353 101 I HA -0.173 4.003 4.170 0.010 0.000 0.248 101 I C 1.700 177.878 176.117 0.102 0.000 1.119 101 I CA 1.142 62.454 61.300 0.020 0.000 1.417 101 I CB -0.266 37.679 38.000 -0.092 0.000 1.078 101 I HN 0.118 nan 8.210 nan 0.000 0.421 102 F N 0.559 120.547 119.950 0.063 0.000 2.134 102 F HA -0.256 4.277 4.527 0.010 0.000 0.299 102 F C 2.315 178.250 175.800 0.225 0.000 1.097 102 F CA 0.926 58.944 58.000 0.029 0.000 1.264 102 F CB -0.398 38.656 39.000 0.090 0.000 1.001 102 F HN 0.092 nan 8.300 nan 0.000 0.479 103 D N 0.382 120.967 120.400 0.308 0.000 2.104 103 D HA -0.178 4.468 4.640 0.010 0.000 0.194 103 D C 2.175 178.586 176.300 0.185 0.000 0.994 103 D CA 0.979 55.093 54.000 0.190 0.000 0.830 103 D CB -0.666 40.196 40.800 0.104 0.000 0.959 103 D HN 0.116 nan 8.370 nan 0.000 0.452 104 L N -0.219 121.098 121.223 0.157 0.000 2.012 104 L HA -0.146 4.200 4.340 0.010 0.000 0.210 104 L C 1.762 178.655 176.870 0.038 0.000 1.073 104 L CA 1.668 56.518 54.840 0.017 0.000 0.748 104 L CB -0.679 41.324 42.059 -0.094 0.000 0.891 104 L HN -0.041 nan 8.230 nan 0.000 0.431 105 F N -2.250 117.907 119.950 0.345 0.000 2.765 105 F HA 0.067 4.594 4.527 0.001 0.000 0.302 105 F C 1.869 178.065 175.800 0.660 0.000 1.111 105 F CA -0.204 58.133 58.000 0.561 0.000 1.359 105 F CB -0.185 39.124 39.000 0.516 0.000 1.097 105 F HN 0.027 nan 8.300 nan 0.000 0.577 106 L N 1.806 123.406 121.223 0.627 0.000 2.043 106 L HA -0.138 4.208 4.340 0.010 0.000 0.212 106 L C -0.636 176.287 176.870 0.090 0.000 1.075 106 L CA 2.213 57.249 54.840 0.327 0.000 0.752 106 L CB -1.568 40.597 42.059 0.178 0.000 0.891 106 L HN -0.068 nan 8.230 nan 0.000 0.432 107 P HA -0.137 nan 4.420 nan 0.000 0.228 107 P C 0.257 177.354 177.300 -0.338 0.000 1.151 107 P CA 1.426 64.337 63.100 -0.315 0.000 0.770 107 P CB -0.083 31.247 31.700 -0.617 0.000 0.786 108 Y N -2.952 117.511 120.300 0.273 0.000 2.481 108 Y HA 0.211 4.764 4.550 0.006 0.000 0.247 108 Y C 1.039 177.118 175.900 0.298 0.000 1.151 108 Y CA -0.613 57.685 58.100 0.330 0.000 1.238 108 Y CB -0.190 38.539 38.460 0.449 0.000 1.179 108 Y HN -0.292 nan 8.280 nan 0.000 0.524 109 V N 2.581 122.676 119.914 0.301 0.000 2.529 109 V HA -0.027 4.099 4.120 0.010 0.000 0.292 109 V C 0.389 176.656 176.094 0.289 0.000 1.028 109 V CA 0.786 63.194 62.300 0.180 0.000 1.074 109 V CB 0.782 32.349 31.823 -0.426 0.000 0.958 109 V HN 0.342 nan 8.190 nan 0.000 0.481 110 D N 4.800 125.335 120.400 0.225 0.000 2.380 110 D HA 0.168 4.814 4.640 0.010 0.000 0.212 110 D C 0.434 176.716 176.300 -0.029 0.000 1.021 110 D CA 0.498 54.511 54.000 0.022 0.000 0.884 110 D CB 0.689 41.507 40.800 0.030 0.000 1.001 110 D HN 0.550 nan 8.370 nan 0.000 0.506 111 K N 0.634 121.190 120.400 0.259 0.000 2.535 111 K HA 0.361 4.687 4.320 0.010 0.000 0.251 111 K C -2.014 174.859 176.600 0.455 0.000 0.942 111 K CA -0.696 55.778 56.287 0.311 0.000 0.798 111 K CB 2.095 34.682 32.500 0.145 0.000 1.267 111 K HN -0.161 nan 8.250 nan 0.000 0.434 112 L N 4.908 126.417 121.223 0.477 0.000 2.319 112 L HA 0.457 4.803 4.340 0.010 0.000 0.281 112 L C -1.866 175.214 176.870 0.349 0.000 1.005 112 L CA -0.279 54.815 54.840 0.424 0.000 0.828 112 L CB 0.775 42.993 42.059 0.264 0.000 1.227 112 L HN 0.536 nan 8.230 nan 0.000 0.415 113 Y N 6.390 126.961 120.300 0.451 0.000 2.504 113 Y HA 0.519 5.074 4.550 0.009 0.000 0.339 113 Y C -0.000 176.129 175.900 0.383 0.000 0.974 113 Y CA -0.453 57.921 58.100 0.456 0.000 1.232 113 Y CB 0.977 39.730 38.460 0.489 0.000 1.108 113 Y HN 0.505 nan 8.280 nan 0.000 0.509 114 I N 2.737 123.587 120.570 0.466 0.000 2.436 114 I HA 0.436 4.612 4.170 0.010 0.000 0.289 114 I C -0.635 175.697 176.117 0.358 0.000 1.010 114 I CA -0.283 61.187 61.300 0.283 0.000 1.098 114 I CB 1.188 39.249 38.000 0.102 0.000 1.266 114 I HN 0.414 nan 8.210 nan 0.000 0.434 115 T N 7.195 121.916 114.554 0.278 0.000 2.771 115 T HA 0.343 4.699 4.350 0.010 0.000 0.291 115 T C -0.474 174.316 174.700 0.150 0.000 0.954 115 T CA -0.500 61.743 62.100 0.240 0.000 1.045 115 T CB 0.623 69.606 68.868 0.192 0.000 0.917 115 T HN 0.454 nan 8.240 nan 0.000 0.484 116 K N 3.545 124.091 120.400 0.244 0.000 2.339 116 K HA 0.474 4.801 4.320 0.010 0.000 0.264 116 K C -0.587 176.178 176.600 0.274 0.000 0.986 116 K CA -0.488 55.924 56.287 0.209 0.000 0.866 116 K CB 1.486 34.133 32.500 0.245 0.000 1.103 116 K HN 0.520 nan 8.250 nan 0.000 0.441 117 I N 3.047 123.672 120.570 0.091 0.000 2.331 117 I HA 0.117 4.293 4.170 0.010 0.000 0.292 117 I C 0.501 176.775 176.117 0.262 0.000 0.998 117 I CA -0.554 60.795 61.300 0.082 0.000 1.267 117 I CB 0.744 38.510 38.000 -0.391 0.000 1.386 117 I HN 0.510 nan 8.210 nan 0.000 0.476 118 H N 6.289 125.426 119.070 0.111 0.000 2.799 118 H HA 0.246 4.808 4.556 0.010 0.000 0.225 118 H C -0.517 174.883 175.328 0.119 0.000 1.904 118 H CA -0.082 56.032 56.048 0.110 0.000 1.344 118 H CB -0.160 29.685 29.762 0.140 0.000 1.744 118 H HN 0.495 nan 8.280 nan 0.000 0.542 119 H N 0.586 119.652 119.070 -0.006 0.000 3.068 119 H HA 0.341 4.902 4.556 0.008 0.000 0.342 119 H C -1.589 173.601 175.328 -0.231 0.000 1.284 119 H CA -0.641 55.279 56.048 -0.213 0.000 1.181 119 H CB 2.077 31.500 29.762 -0.566 0.000 1.898 119 H HN 0.427 nan 8.280 nan 0.000 0.540 120 A N 4.747 127.200 122.820 -0.612 0.000 2.412 120 A HA 0.466 4.792 4.320 0.010 0.000 0.334 120 A C -1.040 176.368 177.584 -0.293 0.000 1.419 120 A CA -0.471 51.394 52.037 -0.286 0.000 0.930 120 A CB -0.684 18.195 19.000 -0.202 0.000 1.149 120 A HN 0.340 nan 8.150 nan 0.000 0.515 121 F N 1.176 121.202 119.950 0.128 0.000 2.382 121 F HA 0.267 4.802 4.527 0.013 0.000 0.331 121 F C 1.075 176.930 175.800 0.092 0.000 1.121 121 F CA -0.092 58.019 58.000 0.185 0.000 1.183 121 F CB 0.829 39.972 39.000 0.238 0.000 1.207 121 F HN 0.464 nan 8.300 nan 0.000 0.555 122 E N 1.306 121.663 120.200 0.262 0.000 2.360 122 E HA 0.449 4.805 4.350 0.010 0.000 0.269 122 E C 0.255 176.926 176.600 0.118 0.000 1.022 122 E CA 0.013 56.507 56.400 0.157 0.000 0.887 122 E CB 1.018 30.789 29.700 0.119 0.000 0.990 122 E HN 0.819 nan 8.360 nan 0.000 0.426 123 G N 1.348 110.170 108.800 0.037 0.000 2.608 123 G HA2 0.334 4.300 3.960 0.010 0.000 0.291 123 G HA3 0.334 4.300 3.960 0.010 0.000 0.291 123 G C -0.736 174.076 174.900 -0.148 0.000 1.425 123 G CA -0.594 44.443 45.100 -0.106 0.000 0.787 123 G HN 0.444 nan 8.290 nan 0.000 0.484 124 D N -2.093 118.179 120.400 -0.214 0.000 2.510 124 D HA 0.212 4.858 4.640 0.010 0.000 0.234 124 D C 0.491 176.746 176.300 -0.075 0.000 1.178 124 D CA 0.198 54.167 54.000 -0.051 0.000 0.816 124 D CB 0.921 41.727 40.800 0.011 0.000 1.143 124 D HN 0.367 nan 8.370 nan 0.000 0.526 125 T N 0.273 114.623 114.554 -0.341 0.000 2.824 125 T HA 0.598 4.954 4.350 0.010 0.000 0.282 125 T C -1.138 173.356 174.700 -0.344 0.000 0.993 125 T CA -0.457 61.549 62.100 -0.156 0.000 0.967 125 T CB 1.230 70.052 68.868 -0.077 0.000 0.960 125 T HN -0.077 nan 8.240 nan 0.000 0.441 126 F N 1.487 121.508 119.950 0.118 0.000 2.563 126 F HA 0.590 5.112 4.527 -0.009 0.000 0.316 126 F C -0.269 175.658 175.800 0.211 0.000 1.076 126 F CA -1.519 56.572 58.000 0.152 0.000 0.921 126 F CB 1.305 40.364 39.000 0.100 0.000 1.209 126 F HN 0.508 nan 8.300 nan 0.000 0.462 127 F N 5.812 125.909 119.950 0.246 0.000 2.456 127 F HA 0.444 4.974 4.527 0.005 0.000 0.358 127 F C -2.075 173.805 175.800 0.134 0.000 1.095 127 F CA -2.747 55.336 58.000 0.139 0.000 1.216 127 F CB 0.397 39.402 39.000 0.008 0.000 1.125 127 F HN 0.179 nan 8.300 nan 0.000 0.549 128 P HA -0.018 nan 4.420 nan 0.000 0.269 128 P C -0.797 176.275 177.300 -0.381 0.000 1.215 128 P CA -0.035 62.843 63.100 -0.370 0.000 0.780 128 P CB 0.448 31.951 31.700 -0.329 0.000 0.898 129 E N 1.943 122.032 120.200 -0.186 0.000 2.442 129 E HA 0.111 4.467 4.350 0.010 0.000 0.262 129 E C 0.059 176.542 176.600 -0.195 0.000 1.004 129 E CA 0.696 57.009 56.400 -0.145 0.000 0.928 129 E CB 0.194 29.830 29.700 -0.106 0.000 0.937 129 E HN 0.448 nan 8.360 nan 0.000 0.446 130 M N 1.926 121.412 119.600 -0.191 0.000 2.326 130 M HA 0.125 4.611 4.480 0.010 0.000 0.292 130 M C -0.656 175.503 176.300 -0.234 0.000 1.081 130 M CA -0.993 54.159 55.300 -0.247 0.000 0.919 130 M CB 2.151 34.544 32.600 -0.344 0.000 1.634 130 M HN 0.218 nan 8.290 nan 0.000 0.451 131 D N 3.726 124.008 120.400 -0.196 0.000 2.336 131 D HA 0.179 4.825 4.640 0.010 0.000 0.249 131 D C 0.303 176.484 176.300 -0.198 0.000 1.213 131 D CA -0.073 53.839 54.000 -0.147 0.000 0.870 131 D CB 0.897 41.652 40.800 -0.075 0.000 1.076 131 D HN 0.467 nan 8.370 nan 0.000 0.483 132 M N 2.376 121.851 119.600 -0.209 0.000 2.494 132 M HA 0.047 4.533 4.480 0.010 0.000 0.232 132 M C 0.283 176.621 176.300 0.064 0.000 1.137 132 M CA 0.088 55.244 55.300 -0.239 0.000 1.012 132 M CB -1.068 31.338 32.600 -0.324 0.000 1.567 132 M HN 0.241 nan 8.290 nan 0.000 0.486 133 T N 2.842 117.443 114.554 0.080 0.000 2.933 133 T HA 0.006 4.362 4.350 0.010 0.000 0.306 133 T C 1.057 175.904 174.700 0.244 0.000 1.045 133 T CA 0.219 62.395 62.100 0.127 0.000 1.143 133 T CB 0.086 68.998 68.868 0.073 0.000 1.003 133 T HN 0.420 nan 8.240 nan 0.000 0.540 134 N N 0.125 118.929 118.700 0.174 0.000 2.741 134 N HA -0.145 4.602 4.740 0.010 0.000 0.251 134 N C -1.125 174.435 175.510 0.084 0.000 1.112 134 N CA 0.930 54.046 53.050 0.110 0.000 0.750 134 N CB -1.019 37.492 38.487 0.040 0.000 1.119 134 N HN 0.677 nan 8.380 nan 0.000 0.561 135 W N 1.155 122.467 121.300 0.021 0.000 2.736 135 W HA 0.506 5.174 4.660 0.013 0.000 0.335 135 W C 0.327 176.914 176.519 0.113 0.000 1.059 135 W CA -0.447 56.933 57.345 0.058 0.000 1.226 135 W CB 1.125 30.602 29.460 0.029 0.000 1.416 135 W HN -0.252 nan 8.180 nan 0.000 0.505 136 K N 1.548 122.156 120.400 0.347 0.000 2.324 136 K HA 0.241 4.568 4.320 0.010 0.000 0.253 136 K C -0.732 176.053 176.600 0.309 0.000 0.932 136 K CA -1.154 55.301 56.287 0.280 0.000 0.799 136 K CB 2.607 35.188 32.500 0.136 0.000 1.154 136 K HN 0.457 nan 8.250 nan 0.000 0.425 137 E N 2.268 122.607 120.200 0.231 0.000 2.351 137 E HA 0.001 4.357 4.350 0.010 0.000 0.266 137 E C 0.547 177.140 176.600 -0.011 0.000 1.031 137 E CA -0.187 56.161 56.400 -0.087 0.000 0.911 137 E CB 0.619 30.218 29.700 -0.169 0.000 0.986 137 E HN 0.487 nan 8.360 nan 0.000 0.446 138 V N 2.887 122.800 119.914 -0.002 0.000 3.605 138 V HA 0.390 4.517 4.120 0.010 0.000 0.284 138 V C -0.136 176.055 176.094 0.163 0.000 1.386 138 V CA -0.228 62.114 62.300 0.070 0.000 1.053 138 V CB -0.207 31.659 31.823 0.071 0.000 0.857 138 V HN 0.493 nan 8.190 nan 0.000 0.436 139 F N -0.210 119.700 119.950 -0.067 0.000 2.635 139 F HA 0.769 5.301 4.527 0.009 0.000 0.314 139 F C -1.555 174.208 175.800 -0.061 0.000 1.119 139 F CA -0.820 57.163 58.000 -0.028 0.000 1.000 139 F CB 2.047 41.064 39.000 0.028 0.000 1.278 139 F HN -0.120 nan 8.300 nan 0.000 0.446 140 V N 5.233 124.602 119.914 -0.909 0.000 2.891 140 V HA 0.678 4.805 4.120 0.010 0.000 0.304 140 V C -1.814 173.761 176.094 -0.865 0.000 1.171 140 V CA -0.054 61.788 62.300 -0.762 0.000 0.943 140 V CB 2.026 33.599 31.823 -0.417 0.000 1.037 140 V HN 0.946 nan 8.190 nan 0.000 0.427 141 E N 4.048 123.900 120.200 -0.580 0.000 2.352 141 E HA 0.378 4.734 4.350 0.010 0.000 0.280 141 E C -1.411 175.023 176.600 -0.277 0.000 0.930 141 E CA -0.813 55.389 56.400 -0.330 0.000 0.765 141 E CB 2.071 31.648 29.700 -0.205 0.000 1.219 141 E HN 0.732 nan 8.360 nan 0.000 0.434 142 K N 1.920 122.070 120.400 -0.417 0.000 2.368 142 K HA 0.293 4.619 4.320 0.010 0.000 0.282 142 K C 0.123 176.269 176.600 -0.757 0.000 1.035 142 K CA 0.164 55.871 56.287 -0.966 0.000 0.973 142 K CB 0.625 32.578 32.500 -0.912 0.000 0.957 142 K HN 0.594 nan 8.250 nan 0.000 0.474 143 G N 2.762 110.849 108.800 -1.187 0.000 2.606 143 G HA2 0.170 4.136 3.960 0.010 0.000 0.252 143 G HA3 0.170 4.136 3.960 0.010 0.000 0.252 143 G C -0.851 173.506 174.900 -0.905 0.000 1.206 143 G CA -0.718 43.616 45.100 -1.277 0.000 0.861 143 G HN 0.590 nan 8.290 nan 0.000 0.561 144 L N 0.725 121.697 121.223 -0.417 0.000 2.369 144 L HA 0.391 4.737 4.340 0.010 0.000 0.279 144 L C 0.360 177.181 176.870 -0.082 0.000 1.108 144 L CA 0.192 54.934 54.840 -0.163 0.000 0.852 144 L CB 0.508 42.582 42.059 0.024 0.000 1.169 144 L HN 0.319 nan 8.230 nan 0.000 0.452 145 T N 5.233 119.715 114.554 -0.121 0.000 2.756 145 T HA 0.616 4.972 4.350 0.010 0.000 0.290 145 T C -0.758 173.929 174.700 -0.022 0.000 0.985 145 T CA -0.426 61.658 62.100 -0.027 0.000 0.955 145 T CB 0.764 69.583 68.868 -0.081 0.000 0.930 145 T HN 0.806 nan 8.240 nan 0.000 0.451 146 D N 1.093 121.495 120.400 0.004 0.000 2.921 146 D HA 0.209 4.855 4.640 0.010 0.000 0.329 146 D C 0.766 177.055 176.300 -0.018 0.000 1.293 146 D CA -0.795 53.200 54.000 -0.009 0.000 0.964 146 D CB 0.343 41.144 40.800 0.002 0.000 1.435 146 D HN 0.265 nan 8.370 nan 0.000 0.548 147 E N -0.563 119.627 120.200 -0.017 0.000 2.160 147 E HA -0.139 4.217 4.350 0.010 0.000 0.195 147 E C 1.220 177.807 176.600 -0.021 0.000 0.991 147 E CA 0.936 57.322 56.400 -0.024 0.000 0.810 147 E CB 0.026 29.717 29.700 -0.015 0.000 0.742 147 E HN 0.278 nan 8.360 nan 0.000 0.466 148 K N 0.244 120.643 120.400 -0.000 0.000 2.361 148 K HA 0.093 4.419 4.320 0.010 0.000 0.196 148 K C 0.344 176.958 176.600 0.023 0.000 1.039 148 K CA 0.279 56.574 56.287 0.013 0.000 1.001 148 K CB 0.367 32.884 32.500 0.029 0.000 0.795 148 K HN 0.080 nan 8.250 nan 0.000 0.495 149 N N 2.044 120.759 118.700 0.024 0.000 2.790 149 N HA 0.119 4.865 4.740 0.010 0.000 0.256 149 N C -2.471 173.038 175.510 -0.001 0.000 1.409 149 N CA -0.911 52.173 53.050 0.056 0.000 0.799 149 N CB 1.715 40.300 38.487 0.164 0.000 1.170 149 N HN -0.049 nan 8.380 nan 0.000 0.507 150 P HA 0.076 nan 4.420 nan 0.000 0.255 150 P C -0.795 176.154 177.300 -0.587 0.000 1.357 150 P CA 0.315 63.185 63.100 -0.383 0.000 0.839 150 P CB -0.089 31.314 31.700 -0.495 0.000 1.356 151 Y N -1.470 118.860 120.300 0.049 0.000 2.598 151 Y HA 0.449 5.007 4.550 0.014 0.000 0.340 151 Y C 0.988 176.974 175.900 0.144 0.000 1.038 151 Y CA -0.984 57.151 58.100 0.058 0.000 1.100 151 Y CB 0.680 39.149 38.460 0.015 0.000 1.281 151 Y HN -0.416 nan 8.280 nan 0.000 0.488 152 T N 2.611 117.322 114.554 0.262 0.000 2.806 152 T HA 0.490 4.847 4.350 0.010 0.000 0.290 152 T C -1.311 173.447 174.700 0.097 0.000 0.966 152 T CA -0.388 61.748 62.100 0.060 0.000 1.060 152 T CB -0.272 68.588 68.868 -0.014 0.000 0.927 152 T HN 0.548 nan 8.240 nan 0.000 0.485 153 Y N 0.497 120.593 120.300 -0.340 0.000 2.624 153 Y HA 0.707 5.264 4.550 0.013 0.000 0.334 153 Y C -2.117 173.461 175.900 -0.536 0.000 1.155 153 Y CA -1.773 56.139 58.100 -0.314 0.000 1.046 153 Y CB 1.145 39.429 38.460 -0.293 0.000 1.316 153 Y HN 0.466 nan 8.280 nan 0.000 0.457 154 Y N 0.831 120.936 120.300 -0.324 0.000 2.477 154 Y HA 0.496 5.052 4.550 0.009 0.000 0.347 154 Y C -1.208 174.451 175.900 -0.402 0.000 0.981 154 Y CA -1.492 56.327 58.100 -0.468 0.000 1.033 154 Y CB 1.802 40.061 38.460 -0.336 0.000 1.245 154 Y HN 0.615 nan 8.280 nan 0.000 0.455 155 Y N 3.136 123.342 120.300 -0.157 0.000 2.336 155 Y HA 0.341 4.896 4.550 0.009 0.000 0.335 155 Y C 0.289 176.078 175.900 -0.186 0.000 1.046 155 Y CA -0.137 57.892 58.100 -0.119 0.000 1.198 155 Y CB 0.515 38.809 38.460 -0.277 0.000 1.182 155 Y HN 0.464 nan 8.280 nan 0.000 0.502 156 H N 2.126 121.361 119.070 0.274 0.000 2.572 156 H HA 0.583 5.146 4.556 0.010 0.000 0.359 156 H C -1.204 174.226 175.328 0.171 0.000 1.134 156 H CA -0.904 55.209 56.048 0.108 0.000 1.187 156 H CB 2.309 32.092 29.762 0.035 0.000 1.597 156 H HN 0.361 nan 8.280 nan 0.000 0.524 157 V N 3.789 123.776 119.914 0.123 0.000 2.531 157 V HA 0.250 4.376 4.120 0.010 0.000 0.301 157 V C -1.067 174.950 176.094 -0.128 0.000 1.034 157 V CA -0.820 61.504 62.300 0.039 0.000 0.865 157 V CB 1.113 32.950 31.823 0.023 0.000 0.995 157 V HN 0.601 nan 8.190 nan 0.000 0.424 158 Y N 1.824 122.230 120.300 0.176 0.000 2.429 158 Y HA 0.625 5.181 4.550 0.011 0.000 0.342 158 Y C 0.392 176.486 175.900 0.324 0.000 1.004 158 Y CA -0.752 57.522 58.100 0.291 0.000 1.075 158 Y CB 1.886 40.574 38.460 0.380 0.000 1.214 158 Y HN 0.566 nan 8.280 nan 0.000 0.455 159 E N 2.108 122.506 120.200 0.330 0.000 2.187 159 E HA 0.250 4.606 4.350 0.010 0.000 0.268 159 E C -1.041 175.325 176.600 -0.390 0.000 0.896 159 E CA -1.213 55.181 56.400 -0.009 0.000 0.766 159 E CB 2.149 31.821 29.700 -0.046 0.000 1.142 159 E HN 0.386 nan 8.360 nan 0.000 0.408 160 K N 2.481 122.196 120.400 -1.141 0.000 2.401 160 K HA -0.013 4.313 4.320 0.010 0.000 0.278 160 K C 0.582 176.801 176.600 -0.636 0.000 1.018 160 K CA 0.118 55.487 56.287 -1.530 0.000 0.981 160 K CB 0.665 32.257 32.500 -1.514 0.000 0.933 160 K HN 0.487 nan 8.250 nan 0.000 0.477 161 Q N 2.012 121.537 119.800 -0.458 0.000 2.141 161 Q HA 0.023 4.369 4.340 0.010 0.000 0.194 161 Q C 0.290 176.177 176.000 -0.188 0.000 0.975 161 Q CA 1.162 56.829 55.803 -0.226 0.000 0.834 161 Q CB 0.151 28.817 28.738 -0.120 0.000 0.916 161 Q HN 0.555 nan 8.270 nan 0.000 0.484 162 Q N 0.000 119.701 119.800 -0.166 0.000 2.315 162 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 162 Q CA 0.000 55.739 55.803 -0.106 0.000 1.022 162 Q CB 0.000 28.703 28.738 -0.059 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481