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 3n59_1_P DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.003 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 4 I N 3.513 124.082 120.570 -0.002 0.000 2.325 4 I HA 0.626 4.796 4.170 0.000 0.000 0.291 4 I C 0.230 176.345 176.117 -0.003 0.000 1.019 4 I CA -0.793 60.503 61.300 -0.007 0.000 1.302 4 I CB 1.305 39.300 38.000 -0.009 0.000 1.401 4 I HN 0.463 nan 8.210 nan 0.000 0.485 5 V N 7.152 127.062 119.914 -0.006 0.000 2.417 5 V HA 0.345 4.465 4.120 0.000 0.000 0.291 5 V C 0.180 176.263 176.094 -0.019 0.000 1.024 5 V CA -0.895 61.405 62.300 0.000 0.000 0.861 5 V CB 1.792 33.624 31.823 0.015 0.000 0.985 5 V HN 0.626 nan 8.190 nan 0.000 0.436 6 N N 3.520 122.208 118.700 -0.020 0.000 2.426 6 N HA 0.359 5.099 4.740 0.000 0.000 0.257 6 N C -0.717 174.772 175.510 -0.035 0.000 1.002 6 N CA -0.211 52.808 53.050 -0.053 0.000 0.942 6 N CB 2.193 40.645 38.487 -0.057 0.000 1.112 6 N HN 0.381 nan 8.380 nan 0.000 0.499 7 V N 4.481 124.362 119.914 -0.055 0.000 2.350 7 V HA 0.400 4.520 4.120 0.000 0.000 0.276 7 V C 0.420 176.486 176.094 -0.047 0.000 1.028 7 V CA -0.518 61.779 62.300 -0.006 0.000 0.860 7 V CB 0.602 32.429 31.823 0.006 0.000 0.990 7 V HN 0.475 nan 8.190 nan 0.000 0.453 8 I N 5.319 125.897 120.570 0.014 0.000 2.382 8 I HA 0.442 4.612 4.170 0.000 0.000 0.286 8 I C -0.310 175.876 176.117 0.115 0.000 1.002 8 I CA -0.347 60.969 61.300 0.027 0.000 1.135 8 I CB 1.511 39.555 38.000 0.074 0.000 1.288 8 I HN 0.492 nan 8.210 nan 0.000 0.448 9 N N 4.508 123.294 118.700 0.143 0.000 2.400 9 N HA 0.465 5.205 4.740 0.000 0.000 0.288 9 N C 0.143 175.747 175.510 0.157 0.000 1.024 9 N CA -0.204 52.952 53.050 0.176 0.000 0.894 9 N CB 2.300 40.935 38.487 0.246 0.000 1.173 9 N HN 0.739 nan 8.380 nan 0.000 0.487 10 G N 1.514 110.384 108.800 0.118 0.000 2.531 10 G HA2 0.357 4.317 3.960 0.000 0.000 0.253 10 G HA3 0.357 4.317 3.960 0.000 0.000 0.253 10 G C -2.548 172.392 174.900 0.067 0.000 1.439 10 G CA -1.062 44.093 45.100 0.091 0.000 1.056 10 G HN 0.296 nan 8.290 nan 0.000 0.555 11 P HA 0.079 nan 4.420 nan 0.000 0.264 11 P C -0.078 177.250 177.300 0.048 0.000 1.183 11 P CA 0.385 63.508 63.100 0.038 0.000 0.763 11 P CB 0.415 32.137 31.700 0.036 0.000 0.807 12 N N 0.585 119.304 118.700 0.033 0.000 2.972 12 N HA -0.176 4.564 4.740 0.000 0.000 0.225 12 N C 0.677 176.215 175.510 0.047 0.000 0.883 12 N CA 0.858 53.931 53.050 0.039 0.000 1.010 12 N CB -1.738 36.782 38.487 0.056 0.000 1.052 12 N HN 0.348 nan 8.380 nan 0.000 0.598 13 L N 0.456 121.708 121.223 0.049 0.000 2.395 13 L HA 0.097 4.437 4.340 0.000 0.000 0.218 13 L C 2.298 179.191 176.870 0.038 0.000 1.130 13 L CA 1.284 56.176 54.840 0.086 0.000 0.826 13 L CB -0.130 42.012 42.059 0.138 0.000 0.941 13 L HN 0.302 nan 8.230 nan 0.000 0.451 14 G N -0.722 108.020 108.800 -0.096 0.000 2.848 14 G HA2 -0.104 3.856 3.960 0.000 0.000 0.208 14 G HA3 -0.104 3.856 3.960 0.000 0.000 0.208 14 G C 1.417 176.301 174.900 -0.026 0.000 1.152 14 G CA -0.098 44.897 45.100 -0.175 0.000 0.789 14 G HN 0.136 nan 8.290 nan 0.000 0.531 15 R N -0.153 120.357 120.500 0.017 0.000 2.427 15 R HA 0.267 4.607 4.340 0.000 0.000 0.262 15 R C 0.384 176.715 176.300 0.052 0.000 0.943 15 R CA -0.425 55.694 56.100 0.033 0.000 1.081 15 R CB -0.160 30.158 30.300 0.030 0.000 1.166 15 R HN 0.297 nan 8.270 nan 0.000 0.534 16 L N 0.345 121.614 121.223 0.077 0.000 2.525 16 L HA 0.044 4.384 4.340 0.000 0.000 0.278 16 L C 1.488 178.392 176.870 0.057 0.000 1.218 16 L CA 1.107 55.993 54.840 0.077 0.000 0.878 16 L CB 0.394 42.511 42.059 0.097 0.000 1.127 16 L HN 0.462 nan 8.230 nan 0.000 0.492 17 G N 3.160 111.987 108.800 0.044 0.000 2.992 17 G HA2 -0.161 3.799 3.960 0.000 0.000 0.229 17 G HA3 -0.161 3.799 3.960 0.000 0.000 0.229 17 G C 0.249 175.167 174.900 0.030 0.000 1.969 17 G CA -0.523 44.597 45.100 0.033 0.000 1.603 17 G HN 0.491 nan 8.290 nan 0.000 0.573 26 G N -0.699 108.114 108.800 0.022 0.000 2.448 26 G HA2 0.201 4.161 3.960 0.000 0.000 0.218 26 G HA3 0.201 4.161 3.960 0.000 0.000 0.218 26 G C 0.861 175.770 174.900 0.015 0.000 1.135 26 G CA 1.414 46.525 45.100 0.018 0.000 0.784 26 G HN 0.839 nan 8.290 nan 0.000 0.543 27 T N 1.943 116.505 114.554 0.014 0.000 2.853 27 T HA 0.370 4.720 4.350 0.000 0.000 0.298 27 T C 0.867 175.572 174.700 0.009 0.000 0.978 27 T CA 0.326 62.428 62.100 0.003 0.000 1.152 27 T CB 0.949 69.813 68.868 -0.006 0.000 0.914 27 T HN 0.353 nan 8.240 nan 0.000 0.539 28 T N 0.344 114.901 114.554 0.005 0.000 2.847 28 T HA 0.182 4.532 4.350 0.000 0.000 0.279 28 T C 1.277 175.988 174.700 0.018 0.000 0.984 28 T CA -0.752 61.364 62.100 0.027 0.000 0.988 28 T CB 0.839 69.724 68.868 0.028 0.000 1.040 28 T HN 0.673 nan 8.240 nan 0.000 0.528 29 H N 0.495 119.547 119.070 -0.030 0.000 2.387 29 H HA -0.095 4.461 4.556 0.000 0.000 0.299 29 H C 1.198 176.488 175.328 -0.063 0.000 1.090 29 H CA 2.128 58.145 56.048 -0.052 0.000 1.332 29 H CB -0.101 29.640 29.762 -0.035 0.000 1.386 29 H HN 0.679 nan 8.280 nan 0.000 0.516 30 D N 0.669 121.098 120.400 0.049 0.000 2.123 30 D HA -0.143 4.497 4.640 0.000 0.000 0.196 30 D C 2.125 178.383 176.300 -0.071 0.000 0.992 30 D CA 1.072 55.071 54.000 -0.002 0.000 0.833 30 D CB -0.301 40.512 40.800 0.021 0.000 0.954 30 D HN 0.583 nan 8.370 nan 0.000 0.455 31 E N -0.110 120.051 120.200 -0.065 0.000 2.106 31 E HA -0.133 4.217 4.350 0.000 0.000 0.192 31 E C 2.044 178.568 176.600 -0.128 0.000 0.984 31 E CA 0.202 56.557 56.400 -0.075 0.000 0.806 31 E CB -0.047 29.625 29.700 -0.047 0.000 0.750 31 E HN 0.104 nan 8.360 nan 0.000 0.458 32 L N 0.667 121.770 121.223 -0.200 0.000 2.046 32 L HA -0.151 4.189 4.340 0.000 0.000 0.208 32 L C 2.168 178.833 176.870 -0.342 0.000 1.077 32 L CA 1.392 56.050 54.840 -0.303 0.000 0.747 32 L CB -0.406 41.389 42.059 -0.440 0.000 0.896 32 L HN -0.059 nan 8.230 nan 0.000 0.432 33 V N 0.369 120.063 119.914 -0.367 0.000 2.287 33 V HA -0.344 3.776 4.120 0.000 0.000 0.248 33 V C 2.839 178.831 176.094 -0.169 0.000 1.053 33 V CA 1.853 63.987 62.300 -0.276 0.000 1.027 33 V CB -1.508 30.197 31.823 -0.196 0.000 0.646 33 V HN 0.636 nan 8.190 nan 0.000 0.447 34 A N -0.588 122.154 122.820 -0.129 0.000 1.902 34 A HA -0.156 4.164 4.320 0.000 0.000 0.217 34 A C 2.233 179.767 177.584 -0.082 0.000 1.181 34 A CA 1.807 53.792 52.037 -0.086 0.000 0.623 34 A CB -0.548 18.414 19.000 -0.064 0.000 0.818 34 A HN 0.494 nan 8.150 nan 0.000 0.443 35 L N -0.608 120.557 121.223 -0.097 0.000 2.046 35 L HA -0.190 4.150 4.340 0.000 0.000 0.208 35 L C 2.480 179.307 176.870 -0.072 0.000 1.077 35 L CA 1.314 56.108 54.840 -0.076 0.000 0.747 35 L CB -0.400 41.612 42.059 -0.079 0.000 0.896 35 L HN 0.405 nan 8.230 nan 0.000 0.432 36 I N -0.596 119.909 120.570 -0.109 0.000 2.202 36 I HA -0.271 3.899 4.170 0.000 0.000 0.242 36 I C 2.406 178.487 176.117 -0.058 0.000 1.091 36 I CA 1.285 62.533 61.300 -0.086 0.000 1.368 36 I CB -0.285 37.630 38.000 -0.142 0.000 1.058 36 I HN 0.255 nan 8.210 nan 0.000 0.410 37 E N 0.447 120.604 120.200 -0.071 0.000 2.085 37 E HA -0.265 4.085 4.350 0.000 0.000 0.194 37 E C 2.317 178.895 176.600 -0.036 0.000 0.994 37 E CA 1.071 57.440 56.400 -0.052 0.000 0.801 37 E CB -0.128 29.538 29.700 -0.057 0.000 0.743 37 E HN 0.324 nan 8.360 nan 0.000 0.453 38 R N 0.714 121.192 120.500 -0.036 0.000 2.073 38 R HA -0.188 4.152 4.340 0.000 0.000 0.234 38 R C 2.216 178.506 176.300 -0.017 0.000 1.134 38 R CA 1.578 57.663 56.100 -0.025 0.000 0.952 38 R CB 0.007 30.292 30.300 -0.026 0.000 0.850 38 R HN 0.002 nan 8.270 nan 0.000 0.433 39 E N 0.045 120.237 120.200 -0.015 0.000 2.152 39 E HA -0.077 4.273 4.350 0.000 0.000 0.192 39 E C 1.589 178.189 176.600 -0.001 0.000 0.983 39 E CA 1.293 57.691 56.400 -0.003 0.000 0.818 39 E CB -0.044 29.659 29.700 0.005 0.000 0.758 39 E HN 0.406 nan 8.360 nan 0.000 0.467 40 A N 0.809 123.625 122.820 -0.006 0.000 1.877 40 A HA -0.078 4.242 4.320 0.000 0.000 0.216 40 A C 2.439 180.019 177.584 -0.006 0.000 1.186 40 A CA 2.001 54.036 52.037 -0.004 0.000 0.620 40 A CB -1.041 17.953 19.000 -0.011 0.000 0.822 40 A HN 0.378 nan 8.150 nan 0.000 0.443 41 A N -0.853 121.960 122.820 -0.011 0.000 1.933 41 A HA -0.093 4.227 4.320 0.000 0.000 0.218 41 A C 2.043 179.622 177.584 -0.008 0.000 1.175 41 A CA 2.005 54.036 52.037 -0.011 0.000 0.628 41 A CB -0.737 18.255 19.000 -0.013 0.000 0.814 41 A HN 0.487 nan 8.150 nan 0.000 0.444 42 E N -0.452 119.744 120.200 -0.007 0.000 2.204 42 E HA -0.058 4.292 4.350 0.000 0.000 0.195 42 E C 1.638 178.236 176.600 -0.004 0.000 0.990 42 E CA 1.172 57.569 56.400 -0.005 0.000 0.821 42 E CB -0.418 29.281 29.700 -0.003 0.000 0.750 42 E HN 0.682 nan 8.360 nan 0.000 0.477 43 L N -1.104 120.118 121.223 -0.002 0.000 2.592 43 L HA 0.352 4.692 4.340 0.000 0.000 0.227 43 L C 1.795 178.661 176.870 -0.006 0.000 1.127 43 L CA 0.518 55.357 54.840 -0.002 0.000 0.884 43 L CB 0.286 42.349 42.059 0.005 0.000 1.065 43 L HN 0.488 nan 8.230 nan 0.000 0.457 44 G N 0.473 109.268 108.800 -0.007 0.000 2.137 44 G HA2 -0.249 3.711 3.960 0.000 0.000 0.237 44 G HA3 -0.249 3.711 3.960 0.000 0.000 0.237 44 G C -0.032 174.863 174.900 -0.008 0.000 1.002 44 G CA 0.060 45.155 45.100 -0.009 0.000 0.702 44 G HN 0.230 nan 8.290 nan 0.000 0.515 45 L N -1.092 120.127 121.223 -0.006 0.000 2.271 45 L HA 0.771 5.111 4.340 0.000 0.000 0.265 45 L C 0.409 177.273 176.870 -0.009 0.000 1.013 45 L CA -1.193 53.644 54.840 -0.005 0.000 0.820 45 L CB 1.775 43.835 42.059 0.001 0.000 1.352 45 L HN -0.020 nan 8.230 nan 0.000 0.443 46 K N 0.911 121.305 120.400 -0.010 0.000 2.376 46 K HA 0.706 5.026 4.320 0.000 0.000 0.257 46 K C -1.448 175.139 176.600 -0.022 0.000 0.939 46 K CA -0.509 55.768 56.287 -0.017 0.000 0.809 46 K CB 2.016 34.505 32.500 -0.018 0.000 1.121 46 K HN 0.696 nan 8.250 nan 0.000 0.425 47 A N 3.463 126.265 122.820 -0.031 0.000 2.288 47 A HA 0.473 4.793 4.320 0.000 0.000 0.320 47 A C -0.726 176.820 177.584 -0.063 0.000 1.217 47 A CA -0.642 51.370 52.037 -0.042 0.000 0.840 47 A CB 1.062 20.038 19.000 -0.040 0.000 1.179 47 A HN 0.402 nan 8.150 nan 0.000 0.504 48 V N 4.275 124.141 119.914 -0.081 0.000 2.294 48 V HA 0.255 4.376 4.120 0.000 0.000 0.272 48 V C -0.201 175.797 176.094 -0.160 0.000 1.027 48 V CA -0.388 61.841 62.300 -0.117 0.000 0.823 48 V CB 0.934 32.681 31.823 -0.128 0.000 1.030 48 V HN 0.604 nan 8.190 nan 0.000 0.457 49 V N 6.455 126.277 119.914 -0.153 0.000 2.383 49 V HA 0.562 4.682 4.120 0.000 0.000 0.275 49 V C 0.215 176.199 176.094 -0.183 0.000 1.036 49 V CA -0.549 61.654 62.300 -0.161 0.000 0.889 49 V CB 1.070 32.796 31.823 -0.162 0.000 0.985 49 V HN 0.813 nan 8.190 nan 0.000 0.459 50 R N 3.279 123.619 120.500 -0.266 0.000 2.621 50 R HA 0.551 4.891 4.340 0.000 0.000 0.284 50 R C -1.144 175.046 176.300 -0.182 0.000 0.998 50 R CA -0.733 55.121 56.100 -0.409 0.000 0.895 50 R CB 2.488 32.068 30.300 -1.199 0.000 1.195 50 R HN 0.625 nan 8.270 nan 0.000 0.450 51 Q N 1.674 121.485 119.800 0.018 0.000 2.353 51 Q HA 0.520 4.860 4.340 0.000 0.000 0.268 51 Q C -1.544 174.634 176.000 0.297 0.000 1.045 51 Q CA -0.232 55.633 55.803 0.103 0.000 0.811 51 Q CB 2.500 31.068 28.738 -0.284 0.000 1.305 51 Q HN 0.606 nan 8.270 nan 0.000 0.447 52 S N 2.271 118.140 115.700 0.282 0.000 2.536 52 S HA 0.343 4.813 4.470 0.000 0.000 0.271 52 S C -0.762 173.864 174.600 0.044 0.000 1.134 52 S CA -0.486 57.794 58.200 0.133 0.000 0.897 52 S CB 1.081 64.273 63.200 -0.015 0.000 1.094 52 S HN 0.581 nan 8.310 nan 0.000 0.473 53 D N 1.619 122.018 120.400 -0.001 0.000 2.349 53 D HA 0.145 4.785 4.640 0.000 0.000 0.215 53 D C 0.332 176.614 176.300 -0.029 0.000 1.016 53 D CA 0.514 54.509 54.000 -0.008 0.000 0.870 53 D CB 0.458 41.252 40.800 -0.010 0.000 0.917 53 D HN 0.319 nan 8.370 nan 0.000 0.524 54 S N 0.494 116.155 115.700 -0.065 0.000 2.452 54 S HA 0.066 4.536 4.470 0.000 0.000 0.284 54 S C 1.151 175.688 174.600 -0.106 0.000 1.171 54 S CA -0.589 57.556 58.200 -0.093 0.000 1.064 54 S CB 1.514 64.634 63.200 -0.133 0.000 0.967 54 S HN 0.053 nan 8.310 nan 0.000 0.484 55 E N 4.400 124.555 120.200 -0.076 0.000 2.085 55 E HA -0.184 4.166 4.350 0.000 0.000 0.194 55 E C 1.981 178.516 176.600 -0.110 0.000 0.994 55 E CA 1.415 57.771 56.400 -0.073 0.000 0.801 55 E CB -0.253 29.416 29.700 -0.051 0.000 0.743 55 E HN 0.870 nan 8.360 nan 0.000 0.453 56 A N 0.691 123.442 122.820 -0.115 0.000 1.940 56 A HA -0.264 4.056 4.320 0.000 0.000 0.219 56 A C 2.106 179.561 177.584 -0.216 0.000 1.176 56 A CA 1.859 53.819 52.037 -0.128 0.000 0.631 56 A CB -0.601 18.338 19.000 -0.102 0.000 0.814 56 A HN 0.278 nan 8.150 nan 0.000 0.446 57 Q N -0.024 119.589 119.800 -0.311 0.000 2.079 57 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 57 Q C 1.885 177.482 176.000 -0.671 0.000 0.974 57 Q CA 1.523 56.972 55.803 -0.590 0.000 0.840 57 Q CB -0.478 27.820 28.738 -0.733 0.000 0.898 57 Q HN 0.675 nan 8.270 nan 0.000 0.430 58 L N -0.379 120.636 121.223 -0.347 0.000 2.046 58 L HA -0.186 4.154 4.340 0.000 0.000 0.208 58 L C 2.331 179.128 176.870 -0.121 0.000 1.077 58 L CA 1.007 55.799 54.840 -0.080 0.000 0.747 58 L CB -0.647 41.416 42.059 0.006 0.000 0.896 58 L HN 0.267 nan 8.230 nan 0.000 0.432 59 L N -0.147 120.945 121.223 -0.217 0.000 2.042 59 L HA -0.269 4.071 4.340 0.000 0.000 0.210 59 L C 2.343 178.823 176.870 -0.650 0.000 1.076 59 L CA 1.541 56.150 54.840 -0.385 0.000 0.749 59 L CB -0.585 41.334 42.059 -0.234 0.000 0.893 59 L HN 0.313 nan 8.230 nan 0.000 0.432 60 D N -0.661 119.540 120.400 -0.331 0.000 2.097 60 D HA -0.225 4.415 4.640 0.000 0.000 0.195 60 D C 2.012 178.300 176.300 -0.020 0.000 0.989 60 D CA 1.258 55.174 54.000 -0.141 0.000 0.827 60 D CB -0.064 40.631 40.800 -0.174 0.000 0.966 60 D HN 0.190 nan 8.370 nan 0.000 0.456 61 W N 0.672 121.921 121.300 -0.084 0.000 2.342 61 W HA -0.088 4.573 4.660 0.000 0.000 0.297 61 W C 2.168 178.651 176.519 -0.061 0.000 1.213 61 W CA 0.224 57.539 57.345 -0.049 0.000 1.251 61 W CB -0.808 28.630 29.460 -0.037 0.000 1.136 61 W HN 0.125 nan 8.180 nan 0.000 0.526 62 I N -0.664 119.956 120.570 0.083 0.000 2.315 62 I HA -0.252 3.918 4.170 0.000 0.000 0.248 62 I C 2.013 178.156 176.117 0.044 0.000 1.117 62 I CA 1.516 62.821 61.300 0.008 0.000 1.404 62 I CB -1.619 36.335 38.000 -0.077 0.000 1.071 62 I HN 0.152 nan 8.210 nan 0.000 0.419 63 H N 0.350 119.467 119.070 0.079 0.000 2.353 63 H HA -0.151 4.405 4.556 0.000 0.000 0.300 63 H C 2.278 177.644 175.328 0.064 0.000 1.090 63 H CA 1.103 57.184 56.048 0.055 0.000 1.327 63 H CB 0.042 29.825 29.762 0.035 0.000 1.383 63 H HN 0.411 nan 8.280 nan 0.000 0.508 64 Q N 0.314 120.236 119.800 0.203 0.000 2.124 64 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 64 Q C 2.608 178.673 176.000 0.108 0.000 0.977 64 Q CA 1.041 56.934 55.803 0.149 0.000 0.850 64 Q CB -0.011 28.829 28.738 0.170 0.000 0.901 64 Q HN 0.493 nan 8.270 nan 0.000 0.429 65 A N 0.815 123.696 122.820 0.103 0.000 1.968 65 A HA -0.013 4.307 4.320 0.000 0.000 0.217 65 A C 2.225 179.849 177.584 0.067 0.000 1.169 65 A CA 1.300 53.379 52.037 0.070 0.000 0.638 65 A CB -0.517 18.517 19.000 0.058 0.000 0.812 65 A HN 0.377 nan 8.150 nan 0.000 0.446 66 A N 0.164 123.035 122.820 0.084 0.000 1.898 66 A HA -0.139 4.181 4.320 0.000 0.000 0.216 66 A C 1.761 179.382 177.584 0.062 0.000 1.181 66 A CA 1.742 53.824 52.037 0.076 0.000 0.620 66 A CB -0.470 18.589 19.000 0.098 0.000 0.819 66 A HN 0.422 nan 8.150 nan 0.000 0.442 67 D N 0.115 120.556 120.400 0.068 0.000 2.144 67 D HA -0.015 4.625 4.640 0.000 0.000 0.200 67 D C 1.926 178.251 176.300 0.042 0.000 0.978 67 D CA 1.549 55.580 54.000 0.051 0.000 0.833 67 D CB -0.290 40.542 40.800 0.054 0.000 0.961 67 D HN 0.423 nan 8.370 nan 0.000 0.470 68 A N 0.059 122.906 122.820 0.045 0.000 2.251 68 A HA 0.461 4.781 4.320 0.000 0.000 0.209 68 A C 1.215 178.817 177.584 0.030 0.000 1.187 68 A CA 0.900 52.958 52.037 0.035 0.000 0.823 68 A CB -0.175 18.846 19.000 0.035 0.000 0.846 68 A HN 0.205 nan 8.150 nan 0.000 0.486 69 A N -0.117 122.723 122.820 0.034 0.000 2.687 69 A HA -0.188 4.132 4.320 0.000 0.000 0.299 69 A C -0.053 177.548 177.584 0.029 0.000 1.497 69 A CA 1.292 53.347 52.037 0.031 0.000 0.751 69 A CB -2.231 16.785 19.000 0.026 0.000 1.048 69 A HN 0.673 nan 8.150 nan 0.000 0.464 70 E N 0.691 120.909 120.200 0.031 0.000 2.191 70 E HA 0.508 4.858 4.350 0.000 0.000 0.278 70 E C -2.272 174.345 176.600 0.029 0.000 0.972 70 E CA -2.223 54.193 56.400 0.026 0.000 0.804 70 E CB 1.362 31.073 29.700 0.019 0.000 1.110 70 E HN 0.437 nan 8.360 nan 0.000 0.394 71 P HA 0.031 nan 4.420 nan 0.000 0.272 71 P C -0.708 176.609 177.300 0.029 0.000 1.223 71 P CA -0.145 62.978 63.100 0.037 0.000 0.784 71 P CB 0.778 32.507 31.700 0.048 0.000 0.923 72 V N 3.730 123.661 119.914 0.029 0.000 2.531 72 V HA 0.342 4.462 4.120 0.000 0.000 0.301 72 V C 0.343 176.446 176.094 0.015 0.000 1.034 72 V CA -0.588 61.724 62.300 0.020 0.000 0.865 72 V CB 1.739 33.574 31.823 0.020 0.000 0.995 72 V HN 0.372 nan 8.190 nan 0.000 0.424 73 I N 5.778 126.360 120.570 0.020 0.000 2.312 73 I HA 0.398 4.568 4.170 0.000 0.000 0.290 73 I C -0.732 175.394 176.117 0.015 0.000 1.008 73 I CA -0.417 60.890 61.300 0.013 0.000 1.226 73 I CB 1.384 39.419 38.000 0.058 0.000 1.371 73 I HN 0.378 nan 8.210 nan 0.000 0.468 74 L N 8.031 129.233 121.223 -0.035 0.000 2.319 74 L HA 0.502 4.842 4.340 0.000 0.000 0.281 74 L C -0.678 176.127 176.870 -0.108 0.000 1.005 74 L CA -0.129 54.692 54.840 -0.032 0.000 0.828 74 L CB 1.245 43.287 42.059 -0.029 0.000 1.227 74 L HN 0.443 nan 8.230 nan 0.000 0.415 75 N N 3.898 122.569 118.700 -0.048 0.000 2.558 75 N HA 0.434 5.174 4.740 0.000 0.000 0.242 75 N C 0.208 175.696 175.510 -0.036 0.000 0.979 75 N CA 0.220 53.201 53.050 -0.115 0.000 0.931 75 N CB 1.839 40.320 38.487 -0.011 0.000 1.122 75 N HN 0.752 nan 8.380 nan 0.000 0.508 76 A N 2.343 125.112 122.820 -0.085 0.000 2.251 76 A HA 0.417 4.737 4.320 0.000 0.000 0.209 76 A C 1.349 178.938 177.584 0.009 0.000 1.187 76 A CA 0.671 52.695 52.037 -0.021 0.000 0.823 76 A CB -0.739 18.238 19.000 -0.038 0.000 0.846 76 A HN 0.915 nan 8.150 nan 0.000 0.486 77 G N -0.604 108.212 108.800 0.026 0.000 2.583 77 G HA2 -0.193 3.767 3.960 0.000 0.000 0.292 77 G HA3 -0.193 3.767 3.960 0.000 0.000 0.292 77 G C 1.323 176.275 174.900 0.087 0.000 1.203 77 G CA 0.331 45.483 45.100 0.087 0.000 0.987 77 G HN 1.263 nan 8.290 nan 0.000 0.554 78 G N -0.262 108.610 108.800 0.120 0.000 2.471 78 G HA2 0.161 4.121 3.960 0.000 0.000 0.219 78 G HA3 0.161 4.121 3.960 0.000 0.000 0.219 78 G C 1.892 176.857 174.900 0.109 0.000 1.125 78 G CA 1.259 46.468 45.100 0.182 0.000 0.775 78 G HN 0.745 nan 8.290 nan 0.000 0.548 79 L N 0.732 121.981 121.223 0.044 0.000 2.265 79 L HA -0.082 4.258 4.340 0.000 0.000 0.215 79 L C 3.035 179.901 176.870 -0.005 0.000 1.117 79 L CA 1.111 55.967 54.840 0.026 0.000 0.782 79 L CB -0.831 41.234 42.059 0.011 0.000 0.914 79 L HN 0.151 nan 8.230 nan 0.000 0.441 80 T N -1.324 113.159 114.554 -0.119 0.000 2.653 80 T HA -0.233 4.117 4.350 0.000 0.000 0.268 80 T C 1.577 176.183 174.700 -0.156 0.000 1.035 80 T CA 1.617 63.585 62.100 -0.220 0.000 1.154 80 T CB -0.338 68.284 68.868 -0.411 0.000 0.862 80 T HN 0.467 nan 8.240 nan 0.000 0.441 81 H N 0.070 119.257 119.070 0.195 0.000 2.553 81 H HA 0.217 4.773 4.556 0.000 0.000 0.265 81 H C 2.293 177.865 175.328 0.406 0.000 0.964 81 H CA 1.467 57.659 56.048 0.240 0.000 1.156 81 H CB 0.017 29.912 29.762 0.221 0.000 1.411 81 H HN 0.578 nan 8.280 nan 0.000 0.558 82 T N -3.337 111.442 114.554 0.375 0.000 2.964 82 T HA 0.100 4.450 4.350 0.000 0.000 0.250 82 T C 0.990 175.711 174.700 0.036 0.000 0.982 82 T CA -0.207 62.045 62.100 0.253 0.000 0.959 82 T CB 0.122 69.077 68.868 0.145 0.000 1.141 82 T HN 0.032 nan 8.240 nan 0.000 0.494 83 S N 1.274 116.968 115.700 -0.010 0.000 2.404 83 S HA 0.479 4.949 4.470 0.000 0.000 0.309 83 S C 1.065 175.496 174.600 -0.282 0.000 1.076 83 S CA -0.640 57.483 58.200 -0.128 0.000 1.095 83 S CB 0.732 63.900 63.200 -0.052 0.000 0.972 83 S HN 0.230 nan 8.310 nan 0.000 0.484 84 V N 5.697 125.364 119.914 -0.412 0.000 2.488 84 V HA -0.044 4.076 4.120 0.000 0.000 0.246 84 V C 2.650 178.652 176.094 -0.154 0.000 1.046 84 V CA 1.877 63.951 62.300 -0.378 0.000 1.053 84 V CB -1.103 30.504 31.823 -0.360 0.000 0.679 84 V HN 0.911 nan 8.190 nan 0.000 0.458 85 A N 0.152 122.903 122.820 -0.115 0.000 1.908 85 A HA -0.227 4.093 4.320 0.000 0.000 0.218 85 A C 2.171 179.734 177.584 -0.035 0.000 1.181 85 A CA 2.194 54.199 52.037 -0.054 0.000 0.627 85 A CB -0.573 18.401 19.000 -0.044 0.000 0.818 85 A HN 0.445 nan 8.150 nan 0.000 0.445 86 L N -0.128 121.066 121.223 -0.048 0.000 2.056 86 L HA -0.110 4.231 4.340 0.000 0.000 0.207 86 L C 2.499 179.361 176.870 -0.014 0.000 1.078 86 L CA 2.328 57.148 54.840 -0.034 0.000 0.749 86 L CB -0.587 41.454 42.059 -0.030 0.000 0.901 86 L HN 0.496 nan 8.230 nan 0.000 0.433 87 R N -0.554 119.939 120.500 -0.011 0.000 2.091 87 R HA -0.194 4.146 4.340 0.000 0.000 0.238 87 R C 1.814 178.129 176.300 0.025 0.000 1.136 87 R CA 2.022 58.135 56.100 0.022 0.000 0.959 87 R CB -0.444 29.886 30.300 0.050 0.000 0.856 87 R HN 0.414 nan 8.270 nan 0.000 0.437 88 D N 0.282 120.691 120.400 0.014 0.000 2.144 88 D HA -0.114 4.526 4.640 0.000 0.000 0.199 88 D C 1.746 178.079 176.300 0.055 0.000 0.984 88 D CA 1.490 55.508 54.000 0.030 0.000 0.834 88 D CB -0.237 40.575 40.800 0.021 0.000 0.955 88 D HN 0.411 nan 8.370 nan 0.000 0.465 89 A N 0.298 123.155 122.820 0.061 0.000 1.902 89 A HA -0.170 4.150 4.320 0.000 0.000 0.217 89 A C 2.458 180.083 177.584 0.068 0.000 1.181 89 A CA 1.153 53.248 52.037 0.097 0.000 0.623 89 A CB -0.859 18.145 19.000 0.005 0.000 0.818 89 A HN 0.347 nan 8.150 nan 0.000 0.443 90 C N -0.822 118.499 119.300 0.035 0.000 2.432 90 C HA 0.157 4.617 4.460 0.000 0.000 0.282 90 C C 3.116 178.130 174.990 0.040 0.000 1.388 90 C CA 0.431 59.469 59.018 0.032 0.000 1.777 90 C CB -1.367 26.385 27.740 0.020 0.000 1.882 90 C HN 0.687 nan 8.230 nan 0.000 0.520 91 A N 0.300 123.147 122.820 0.044 0.000 2.067 91 A HA -0.140 4.180 4.320 0.000 0.000 0.219 91 A C 2.024 179.635 177.584 0.044 0.000 1.158 91 A CA 1.120 53.182 52.037 0.041 0.000 0.661 91 A CB -0.439 18.585 19.000 0.041 0.000 0.801 91 A HN 0.697 nan 8.150 nan 0.000 0.452 92 E N -0.397 119.837 120.200 0.056 0.000 2.347 92 E HA 0.022 4.372 4.350 0.000 0.000 0.196 92 E C -0.290 176.342 176.600 0.052 0.000 1.008 92 E CA -0.166 56.269 56.400 0.057 0.000 0.852 92 E CB -0.153 29.595 29.700 0.081 0.000 0.783 92 E HN 0.589 nan 8.360 nan 0.000 0.505 93 L N 1.638 122.892 121.223 0.050 0.000 2.462 93 L HA -0.023 4.317 4.340 0.000 0.000 0.272 93 L C 1.581 178.474 176.870 0.038 0.000 1.166 93 L CA -0.283 54.584 54.840 0.045 0.000 0.880 93 L CB 0.863 42.947 42.059 0.040 0.000 1.142 93 L HN 0.077 nan 8.230 nan 0.000 0.473 94 S N 1.636 117.358 115.700 0.037 0.000 2.439 94 S HA 0.141 4.611 4.470 0.000 0.000 0.224 94 S C 0.924 175.545 174.600 0.034 0.000 1.029 94 S CA 0.106 58.326 58.200 0.033 0.000 0.946 94 S CB 0.154 63.372 63.200 0.030 0.000 0.797 94 S HN 0.649 nan 8.310 nan 0.000 0.504 95 A N 2.951 125.793 122.820 0.036 0.000 2.313 95 A HA 0.651 4.971 4.320 0.000 0.000 0.261 95 A C -2.548 175.061 177.584 0.043 0.000 1.090 95 A CA -1.606 50.454 52.037 0.040 0.000 0.807 95 A CB -0.585 18.438 19.000 0.038 0.000 1.055 95 A HN 0.288 nan 8.150 nan 0.000 0.492 96 P HA 0.318 nan 4.420 nan 0.000 0.269 96 P C -0.953 176.373 177.300 0.043 0.000 1.209 96 P CA -0.034 63.102 63.100 0.060 0.000 0.776 96 P CB 0.388 32.159 31.700 0.118 0.000 0.876 97 L N 3.855 125.088 121.223 0.017 0.000 2.349 97 L HA 0.491 4.832 4.340 0.000 0.000 0.278 97 L C -1.342 175.504 176.870 -0.040 0.000 0.996 97 L CA -0.327 54.512 54.840 -0.003 0.000 0.825 97 L CB 0.875 42.933 42.059 -0.003 0.000 1.243 97 L HN 0.129 nan 8.230 nan 0.000 0.412 98 I N 4.136 124.676 120.570 -0.051 0.000 2.355 98 I HA 0.384 4.555 4.170 0.000 0.000 0.288 98 I C 0.120 176.167 176.117 -0.117 0.000 0.999 98 I CA -0.381 60.858 61.300 -0.102 0.000 1.163 98 I CB 1.263 39.199 38.000 -0.107 0.000 1.316 98 I HN 0.731 nan 8.210 nan 0.000 0.454 99 E N 5.543 125.666 120.200 -0.128 0.000 2.289 99 E HA 0.466 4.816 4.350 0.000 0.000 0.278 99 E C -1.387 175.071 176.600 -0.235 0.000 1.032 99 E CA -0.321 55.978 56.400 -0.167 0.000 0.854 99 E CB 1.398 31.032 29.700 -0.108 0.000 1.046 99 E HN 0.407 nan 8.360 nan 0.000 0.409 100 V N 5.604 125.290 119.914 -0.380 0.000 2.588 100 V HA 0.295 4.415 4.120 0.000 0.000 0.304 100 V C -0.770 174.972 176.094 -0.588 0.000 1.042 100 V CA -0.790 61.244 62.300 -0.443 0.000 0.877 100 V CB 1.813 33.259 31.823 -0.629 0.000 0.996 100 V HN 0.695 nan 8.190 nan 0.000 0.425 101 H N 4.728 123.704 119.070 -0.156 0.000 2.609 101 H HA 0.478 5.034 4.556 0.000 0.000 0.344 101 H C 0.680 175.965 175.328 -0.071 0.000 1.040 101 H CA -0.474 55.523 56.048 -0.086 0.000 1.216 101 H CB 2.528 32.261 29.762 -0.048 0.000 1.529 101 H HN 0.501 nan 8.280 nan 0.000 0.519 102 I N 1.362 121.978 120.570 0.077 0.000 2.179 102 I HA -0.204 3.966 4.170 0.000 0.000 0.242 102 I C 1.431 177.592 176.117 0.073 0.000 1.088 102 I CA 1.073 62.419 61.300 0.077 0.000 1.357 102 I CB 0.047 38.122 38.000 0.124 0.000 1.051 102 I HN 0.415 nan 8.210 nan 0.000 0.409 103 S N 0.713 116.462 115.700 0.080 0.000 2.669 103 S HA 0.173 4.643 4.470 0.000 0.000 0.270 103 S C 0.130 174.748 174.600 0.030 0.000 1.225 103 S CA -0.759 57.469 58.200 0.047 0.000 0.991 103 S CB 1.136 64.356 63.200 0.033 0.000 0.987 103 S HN 0.195 nan 8.310 nan 0.000 0.552 104 N N 0.790 119.495 118.700 0.009 0.000 2.448 104 N HA 0.207 4.947 4.740 0.000 0.000 0.250 104 N C 1.083 176.552 175.510 -0.068 0.000 1.136 104 N CA 0.194 53.245 53.050 0.002 0.000 0.953 104 N CB 0.262 38.763 38.487 0.023 0.000 1.251 104 N HN 0.743 nan 8.380 nan 0.000 0.502 105 V N 3.876 123.685 119.914 -0.174 0.000 2.688 105 V HA -0.204 3.916 4.120 0.000 0.000 0.256 105 V C 1.742 177.597 176.094 -0.398 0.000 1.084 105 V CA 1.751 63.843 62.300 -0.347 0.000 1.103 105 V CB -0.609 30.880 31.823 -0.556 0.000 0.688 105 V HN 0.718 nan 8.190 nan 0.000 0.480 106 H N -0.262 118.734 119.070 -0.124 0.000 2.551 106 H HA 0.401 4.957 4.556 0.000 0.000 0.266 106 H C 2.130 177.399 175.328 -0.098 0.000 0.964 106 H CA 1.020 57.003 56.048 -0.109 0.000 1.180 106 H CB 0.333 30.047 29.762 -0.079 0.000 1.408 106 H HN 0.650 nan 8.280 nan 0.000 0.563 107 A N 0.850 123.666 122.820 -0.006 0.000 2.308 107 A HA 0.148 4.468 4.320 0.000 0.000 0.217 107 A C 1.401 178.943 177.584 -0.070 0.000 1.216 107 A CA -0.164 51.857 52.037 -0.026 0.000 0.864 107 A CB 0.194 19.186 19.000 -0.013 0.000 0.902 107 A HN 0.170 nan 8.150 nan 0.000 0.499 108 R N -0.277 120.147 120.500 -0.127 0.000 3.149 108 R HA 0.460 4.800 4.340 0.000 0.000 0.213 108 R C -0.692 175.462 176.300 -0.243 0.000 1.639 108 R CA -0.896 55.099 56.100 -0.174 0.000 0.930 108 R CB -0.049 30.128 30.300 -0.206 0.000 2.313 108 R HN 0.207 nan 8.270 nan 0.000 0.533 109 E N 1.319 121.287 120.200 -0.387 0.000 2.398 109 E HA -0.067 4.283 4.350 0.000 0.000 0.263 109 E C 0.403 176.674 176.600 -0.548 0.000 1.046 109 E CA 0.109 56.205 56.400 -0.507 0.000 0.908 109 E CB 0.650 29.834 29.700 -0.859 0.000 0.963 109 E HN 0.392 nan 8.360 nan 0.000 0.431 110 E N 1.581 121.588 120.200 -0.323 0.000 2.153 110 E HA -0.194 4.156 4.350 0.000 0.000 0.194 110 E C 1.259 177.749 176.600 -0.184 0.000 0.988 110 E CA 1.184 57.473 56.400 -0.186 0.000 0.811 110 E CB -0.179 29.486 29.700 -0.058 0.000 0.746 110 E HN 0.665 nan 8.360 nan 0.000 0.466 111 F N -0.801 119.079 119.950 -0.115 0.000 2.451 111 F HA 0.125 4.652 4.527 0.000 0.000 0.299 111 F C 1.601 177.223 175.800 -0.298 0.000 1.101 111 F CA 0.538 58.455 58.000 -0.138 0.000 1.436 111 F CB -0.348 38.591 39.000 -0.102 0.000 1.074 111 F HN -0.124 nan 8.300 nan 0.000 0.553 112 R N 0.506 120.596 120.500 -0.682 0.000 2.297 112 R HA 0.172 4.512 4.340 0.000 0.000 0.197 112 R C 1.609 177.622 176.300 -0.478 0.000 0.943 112 R CA 0.145 55.734 56.100 -0.852 0.000 1.038 112 R CB -0.161 29.676 30.300 -0.771 0.000 0.957 112 R HN 0.337 nan 8.270 nan 0.000 0.484 113 R N -0.212 120.104 120.500 -0.308 0.000 2.310 113 R HA 0.018 4.358 4.340 0.000 0.000 0.202 113 R C 0.060 176.351 176.300 -0.013 0.000 0.933 113 R CA 0.225 56.197 56.100 -0.214 0.000 1.054 113 R CB -0.008 30.258 30.300 -0.056 0.000 0.985 113 R HN 0.161 nan 8.270 nan 0.000 0.489 114 H N -0.263 118.771 119.070 -0.060 0.000 2.457 114 H HA 0.361 4.917 4.556 0.000 0.000 0.335 114 H C -1.199 174.169 175.328 0.067 0.000 1.115 114 H CA -0.573 55.460 56.048 -0.025 0.000 1.219 114 H CB 1.671 31.387 29.762 -0.076 0.000 1.471 114 H HN -0.161 nan 8.280 nan 0.000 0.491 115 S N 4.010 119.248 115.700 -0.771 0.000 2.557 115 S HA 0.197 4.667 4.470 0.000 0.000 0.291 115 S C -0.306 173.885 174.600 -0.682 0.000 1.116 115 S CA -0.621 57.275 58.200 -0.506 0.000 0.992 115 S CB 0.454 63.554 63.200 -0.166 0.000 1.028 115 S HN 0.679 nan 8.310 nan 0.000 0.484 116 Y N 3.494 123.614 120.300 -0.301 0.000 2.516 116 Y HA 0.214 4.764 4.550 0.000 0.000 0.291 116 Y C 1.689 177.548 175.900 -0.068 0.000 1.131 116 Y CA 0.809 58.844 58.100 -0.109 0.000 1.281 116 Y CB 0.024 38.488 38.460 0.006 0.000 1.013 116 Y HN 0.591 nan 8.280 nan 0.000 0.554 117 L N -1.993 119.261 121.223 0.051 0.000 2.249 117 L HA -0.096 4.244 4.340 0.000 0.000 0.207 117 L C 2.309 179.179 176.870 0.001 0.000 1.090 117 L CA 0.524 55.380 54.840 0.027 0.000 0.802 117 L CB -0.439 41.621 42.059 0.002 0.000 0.947 117 L HN 0.010 nan 8.230 nan 0.000 0.453 118 S N 0.609 116.296 115.700 -0.022 0.000 2.359 118 S HA -0.117 4.353 4.470 0.000 0.000 0.224 118 S C -0.392 174.201 174.600 -0.011 0.000 1.035 118 S CA 1.643 59.832 58.200 -0.019 0.000 1.018 118 S CB -1.122 62.063 63.200 -0.025 0.000 0.876 118 S HN 0.304 nan 8.310 nan 0.000 0.448 119 P HA -0.011 nan 4.420 nan 0.000 0.220 119 P C 1.249 178.559 177.300 0.017 0.000 1.148 119 P CA 0.841 63.949 63.100 0.013 0.000 0.803 119 P CB -0.235 31.485 31.700 0.033 0.000 0.782 120 I N -5.502 115.080 120.570 0.020 0.000 3.941 120 I HA 0.344 4.514 4.170 0.000 0.000 0.321 120 I C 0.964 177.085 176.117 0.006 0.000 1.284 120 I CA -0.395 60.917 61.300 0.020 0.000 1.226 120 I CB -0.488 37.531 38.000 0.033 0.000 1.045 120 I HN -0.271 nan 8.210 nan 0.000 0.420 121 A N 1.283 124.099 122.820 -0.007 0.000 2.366 121 A HA 0.396 4.716 4.320 0.000 0.000 0.249 121 A C 1.343 178.905 177.584 -0.038 0.000 1.084 121 A CA 0.238 52.260 52.037 -0.025 0.000 0.794 121 A CB 0.177 19.153 19.000 -0.040 0.000 1.034 121 A HN 0.292 nan 8.150 nan 0.000 0.491 122 T N 0.700 115.223 114.554 -0.052 0.000 2.701 122 T HA 0.244 4.594 4.350 0.000 0.000 0.263 122 T C 1.001 175.619 174.700 -0.136 0.000 1.040 122 T CA 1.643 63.698 62.100 -0.075 0.000 1.147 122 T CB -0.227 68.603 68.868 -0.065 0.000 0.865 122 T HN 1.181 nan 8.240 nan 0.000 0.426 123 G N -0.455 108.236 108.800 -0.182 0.000 2.684 123 G HA2 0.562 4.522 3.960 0.000 0.000 0.290 123 G HA3 0.562 4.522 3.960 0.000 0.000 0.290 123 G C -2.026 172.782 174.900 -0.154 0.000 1.425 123 G CA -0.586 44.392 45.100 -0.204 0.000 0.822 123 G HN 0.154 nan 8.290 nan 0.000 0.482 124 V N 0.562 120.405 119.914 -0.119 0.000 2.577 124 V HA 0.523 4.643 4.120 0.000 0.000 0.303 124 V C -0.537 175.519 176.094 -0.064 0.000 1.042 124 V CA -0.527 61.730 62.300 -0.070 0.000 0.872 124 V CB 1.607 33.428 31.823 -0.002 0.000 0.998 124 V HN 0.647 nan 8.190 nan 0.000 0.423 125 I N 4.508 125.034 120.570 -0.073 0.000 2.378 125 I HA 0.642 4.812 4.170 0.000 0.000 0.291 125 I C -0.789 175.323 176.117 -0.009 0.000 0.992 125 I CA -0.744 60.521 61.300 -0.059 0.000 1.154 125 I CB 2.005 39.944 38.000 -0.101 0.000 1.315 125 I HN 0.301 nan 8.210 nan 0.000 0.448 126 V N 4.642 124.575 119.914 0.032 0.000 2.709 126 V HA 0.611 4.731 4.120 0.000 0.000 0.308 126 V C 0.694 176.819 176.094 0.051 0.000 1.062 126 V CA -0.028 62.320 62.300 0.081 0.000 0.901 126 V CB 1.649 33.547 31.823 0.125 0.000 1.003 126 V HN 1.007 nan 8.190 nan 0.000 0.425 127 G N 3.802 112.632 108.800 0.051 0.000 2.184 127 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 127 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 127 G C 0.407 175.322 174.900 0.026 0.000 0.975 127 G CA 0.482 45.604 45.100 0.037 0.000 0.642 127 G HN 0.675 nan 8.290 nan 0.000 0.536 128 L N 0.730 121.965 121.223 0.019 0.000 2.685 128 L HA 0.450 4.790 4.340 0.000 0.000 0.233 128 L C 1.889 178.776 176.870 0.028 0.000 1.173 128 L CA 0.292 55.142 54.840 0.017 0.000 0.961 128 L CB -0.564 41.499 42.059 0.006 0.000 1.217 128 L HN 0.901 nan 8.230 nan 0.000 0.478 129 G N 0.968 109.790 108.800 0.038 0.000 2.569 129 G HA2 -0.375 3.585 3.960 0.000 0.000 0.259 129 G HA3 -0.375 3.585 3.960 0.000 0.000 0.259 129 G C 0.500 175.456 174.900 0.093 0.000 1.263 129 G CA 0.220 45.355 45.100 0.059 0.000 0.928 129 G HN 0.096 nan 8.290 nan 0.000 0.572 130 I N 0.998 121.638 120.570 0.117 0.000 2.493 130 I HA -0.041 4.129 4.170 0.000 0.000 0.254 130 I C 2.773 179.013 176.117 0.205 0.000 1.160 130 I CA 2.374 63.787 61.300 0.189 0.000 1.445 130 I CB -0.161 37.897 38.000 0.096 0.000 1.086 130 I HN 0.609 nan 8.210 nan 0.000 0.433 131 Q N -0.128 119.738 119.800 0.110 0.000 2.291 131 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 131 Q C 2.182 178.226 176.000 0.074 0.000 0.970 131 Q CA 1.100 56.953 55.803 0.084 0.000 0.876 131 Q CB -0.271 28.496 28.738 0.049 0.000 0.935 131 Q HN 0.621 nan 8.270 nan 0.000 0.455 132 G N -0.275 108.547 108.800 0.037 0.000 2.475 132 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 132 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 132 G C 0.820 175.662 174.900 -0.096 0.000 1.125 132 G CA 0.820 45.883 45.100 -0.063 0.000 0.755 132 G HN 0.398 nan 8.290 nan 0.000 0.565 133 Y N 0.459 120.750 120.300 -0.015 0.000 2.163 133 Y HA 0.030 4.580 4.550 0.000 0.000 0.288 133 Y C 2.823 178.718 175.900 -0.009 0.000 1.136 133 Y CA 0.933 59.021 58.100 -0.021 0.000 1.147 133 Y CB -0.230 38.209 38.460 -0.035 0.000 0.987 133 Y HN 0.067 nan 8.280 nan 0.000 0.509 134 L N -0.691 120.628 121.223 0.161 0.000 2.093 134 L HA -0.191 4.149 4.340 0.000 0.000 0.208 134 L C 2.104 179.018 176.870 0.073 0.000 1.085 134 L CA 1.022 55.917 54.840 0.093 0.000 0.755 134 L CB -0.725 41.374 42.059 0.066 0.000 0.904 134 L HN 0.289 nan 8.230 nan 0.000 0.435 135 L N -0.013 121.246 121.223 0.061 0.000 2.093 135 L HA -0.130 4.210 4.340 0.000 0.000 0.208 135 L C 2.904 179.817 176.870 0.071 0.000 1.085 135 L CA 0.971 55.843 54.840 0.055 0.000 0.755 135 L CB -0.706 41.370 42.059 0.030 0.000 0.904 135 L HN 0.226 nan 8.230 nan 0.000 0.435 136 A N 0.129 122.977 122.820 0.046 0.000 1.930 136 A HA -0.122 4.198 4.320 0.000 0.000 0.217 136 A C 2.267 179.925 177.584 0.123 0.000 1.175 136 A CA 1.169 53.238 52.037 0.053 0.000 0.627 136 A CB -0.536 18.455 19.000 -0.015 0.000 0.815 136 A HN 0.333 nan 8.150 nan 0.000 0.443 137 L N -1.241 120.044 121.223 0.102 0.000 2.046 137 L HA -0.160 4.180 4.340 0.000 0.000 0.208 137 L C 2.797 179.726 176.870 0.098 0.000 1.077 137 L CA 1.702 56.598 54.840 0.093 0.000 0.747 137 L CB -0.382 41.718 42.059 0.068 0.000 0.896 137 L HN 0.428 nan 8.230 nan 0.000 0.432 138 R N -0.914 119.646 120.500 0.100 0.000 2.096 138 R HA -0.241 4.100 4.340 0.000 0.000 0.235 138 R C 2.426 178.802 176.300 0.127 0.000 1.127 138 R CA 1.581 57.735 56.100 0.090 0.000 0.968 138 R CB -0.373 29.974 30.300 0.078 0.000 0.861 138 R HN 0.303 nan 8.270 nan 0.000 0.440 139 Y N 0.859 121.198 120.300 0.064 0.000 2.145 139 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 139 Y C 1.723 177.737 175.900 0.190 0.000 1.145 139 Y CA 1.730 59.898 58.100 0.114 0.000 1.148 139 Y CB -0.194 38.290 38.460 0.041 0.000 0.981 139 Y HN 0.027 nan 8.280 nan 0.000 0.507 140 L N -0.147 121.175 121.223 0.164 0.000 2.201 140 L HA -0.156 4.184 4.340 0.000 0.000 0.212 140 L C 2.726 179.605 176.870 0.015 0.000 1.105 140 L CA 0.906 55.792 54.840 0.077 0.000 0.775 140 L CB -0.830 41.304 42.059 0.126 0.000 0.913 140 L HN 0.363 nan 8.230 nan 0.000 0.440 141 A N -0.405 122.423 122.820 0.013 0.000 2.019 141 A HA -0.202 4.118 4.320 0.000 0.000 0.219 141 A C 2.062 179.601 177.584 -0.074 0.000 1.164 141 A CA 1.520 53.547 52.037 -0.018 0.000 0.644 141 A CB -0.249 18.748 19.000 -0.005 0.000 0.805 141 A HN 0.303 nan 8.150 nan 0.000 0.449 142 E N -1.077 119.047 120.200 -0.126 0.000 2.474 142 E HA 0.192 4.542 4.350 0.000 0.000 0.195 142 E C -0.340 175.898 176.600 -0.603 0.000 1.039 142 E CA 0.095 56.316 56.400 -0.299 0.000 0.881 142 E CB -0.002 29.517 29.700 -0.302 0.000 0.970 142 E HN 0.795 nan 8.360 nan 0.000 0.486 143 H N 0.000 118.924 119.070 -0.243 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.920 56.048 -0.213 0.000 1.023 143 H CB 0.000 29.554 29.762 -0.347 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496