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 2aa3_1_B DATA FIRST_RESID 18 DATA SEQUENCE TPKPKIVLVG SGMIGGXVMA TLIVQKNLGD XVVMFDVVKN MPQGKALDTS DATA SEQUENCE HSNVMYSNCK VTGSXNSYDD LKGADVVIVT AGFTKSXKEW NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KNLCNAFIIV VTNPVDVMVQ LLFEHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NALIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE KITDEEXVEG IFDRTVNTAL EIVNLLASPY VAPAAAIIEM AESYLKDIKK DATA SEQUENCE VLVCSTLLEG QYGHSNXIFG GTPLVIGGTG VEXQVIELQL NAEEKTKFDE DATA SEQUENCE AVAETKRMKA LI 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.698 174.700 -0.004 0.000 1.109 18 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 18 T CB 0.000 68.872 68.868 0.006 0.000 0.612 19 P HA 0.081 nan 4.420 nan 0.000 0.213 19 P C 0.076 177.381 177.300 0.008 0.000 1.170 19 P CA 1.140 64.242 63.100 0.004 0.000 0.898 19 P CB 0.118 31.821 31.700 0.006 0.000 0.787 20 K N 0.485 120.893 120.400 0.014 0.000 2.473 20 K HA 0.397 4.726 4.320 0.016 0.000 0.246 20 K C -2.617 173.998 176.600 0.026 0.000 1.011 20 K CA -2.538 53.760 56.287 0.019 0.000 0.984 20 K CB 0.690 33.201 32.500 0.019 0.000 1.250 20 K HN -0.066 nan 8.250 nan 0.000 0.454 21 P HA -0.023 nan 4.420 nan 0.000 0.269 21 P C -1.212 176.118 177.300 0.050 0.000 1.211 21 P CA -0.148 62.981 63.100 0.049 0.000 0.781 21 P CB 0.494 32.229 31.700 0.058 0.000 0.877 22 K N 2.264 122.699 120.400 0.060 0.000 2.323 22 K HA 0.548 4.877 4.320 0.016 0.000 0.259 22 K C -1.200 175.437 176.600 0.060 0.000 0.947 22 K CA -0.535 55.782 56.287 0.051 0.000 0.819 22 K CB 0.574 33.100 32.500 0.043 0.000 1.109 22 K HN 0.346 nan 8.250 nan 0.000 0.429 23 I N 4.410 125.010 120.570 0.051 0.000 2.418 23 I HA 0.256 4.435 4.170 0.016 0.000 0.287 23 I C -0.907 175.233 176.117 0.039 0.000 1.008 23 I CA -1.161 60.172 61.300 0.055 0.000 1.104 23 I CB 2.105 40.141 38.000 0.060 0.000 1.264 23 I HN 0.252 nan 8.210 nan 0.000 0.438 24 V N 7.262 127.195 119.914 0.032 0.000 2.347 24 V HA 0.362 4.492 4.120 0.016 0.000 0.280 24 V C 0.070 176.181 176.094 0.027 0.000 1.021 24 V CA -0.558 61.755 62.300 0.023 0.000 0.847 24 V CB 1.509 33.330 31.823 -0.004 0.000 0.990 24 V HN 0.470 nan 8.190 nan 0.000 0.444 25 L N 5.677 126.926 121.223 0.043 0.000 2.282 25 L HA 0.389 4.739 4.340 0.016 0.000 0.287 25 L C -0.155 176.774 176.870 0.098 0.000 1.075 25 L CA -0.511 54.358 54.840 0.048 0.000 0.839 25 L CB 1.107 43.185 42.059 0.032 0.000 1.219 25 L HN 0.375 nan 8.230 nan 0.000 0.434 26 V N 3.407 123.379 119.914 0.097 0.000 2.326 26 V HA 0.529 4.659 4.120 0.016 0.000 0.249 26 V C 0.820 177.008 176.094 0.157 0.000 1.114 26 V CA -0.090 62.326 62.300 0.192 0.000 1.028 26 V CB -0.024 31.860 31.823 0.103 0.000 1.170 26 V HN 1.009 nan 8.190 nan 0.000 0.494 27 G N 3.561 112.441 108.800 0.133 0.000 3.438 27 G HA2 -0.045 3.924 3.960 0.016 0.000 0.684 27 G HA3 -0.045 3.924 3.960 0.016 0.000 0.684 27 G C -0.271 174.615 174.900 -0.023 0.000 1.192 27 G CA -0.419 44.688 45.100 0.012 0.000 1.013 27 G HN 0.555 nan 8.290 nan 0.000 0.530 28 S N 1.399 117.052 115.700 -0.078 0.000 2.499 28 S HA 0.584 5.063 4.470 0.016 0.000 0.238 28 S C 1.246 175.779 174.600 -0.111 0.000 1.205 28 S CA 0.227 58.375 58.200 -0.087 0.000 1.203 28 S CB 0.698 63.837 63.200 -0.103 0.000 0.954 28 S HN 1.335 nan 8.310 nan 0.000 0.484 29 G N 1.461 110.194 108.800 -0.111 0.000 2.783 29 G HA2 0.303 4.272 3.960 0.016 0.000 0.182 29 G HA3 0.303 4.272 3.960 0.016 0.000 0.182 29 G C 1.096 175.889 174.900 -0.179 0.000 1.516 29 G CA -0.246 44.770 45.100 -0.140 0.000 1.079 29 G HN 0.217 nan 8.290 nan 0.000 0.573 30 M N -0.281 119.168 119.600 -0.251 0.000 2.067 30 M HA 0.045 4.534 4.480 0.016 0.000 0.260 30 M C 2.615 178.753 176.300 -0.270 0.000 1.069 30 M CA 1.192 56.215 55.300 -0.462 0.000 1.117 30 M CB -1.273 30.852 32.600 -0.792 0.000 1.334 30 M HN 0.376 nan 8.290 nan 0.000 0.407 31 I N -0.550 119.962 120.570 -0.096 0.000 2.315 31 I HA -0.169 4.010 4.170 0.016 0.000 0.248 31 I C 2.506 178.621 176.117 -0.003 0.000 1.117 31 I CA 1.202 62.514 61.300 0.019 0.000 1.404 31 I CB -0.929 37.095 38.000 0.039 0.000 1.071 31 I HN 0.335 nan 8.210 nan 0.000 0.419 32 G N 0.721 109.500 108.800 -0.036 0.000 2.418 32 G HA2 -0.095 3.874 3.960 0.016 0.000 0.217 32 G HA3 -0.095 3.874 3.960 0.016 0.000 0.217 32 G C 1.105 175.984 174.900 -0.035 0.000 1.158 32 G CA 0.629 45.711 45.100 -0.030 0.000 0.771 32 G HN 0.482 nan 8.290 nan 0.000 0.545 36 M N 0.978 120.591 119.600 0.022 0.000 2.082 36 M HA -0.184 4.305 4.480 0.016 0.000 0.258 36 M C 2.286 178.592 176.300 0.010 0.000 1.069 36 M CA 2.662 57.973 55.300 0.018 0.000 1.102 36 M CB -0.400 32.211 32.600 0.017 0.000 1.336 36 M HN 0.538 nan 8.290 nan 0.000 0.404 37 A N -0.313 122.507 122.820 0.001 0.000 1.898 37 A HA -0.124 4.206 4.320 0.016 0.000 0.216 37 A C 2.159 179.738 177.584 -0.007 0.000 1.181 37 A CA 2.066 54.100 52.037 -0.006 0.000 0.620 37 A CB -1.073 17.916 19.000 -0.018 0.000 0.819 37 A HN 0.453 nan 8.150 nan 0.000 0.442 38 T N 0.665 115.214 114.554 -0.008 0.000 2.684 38 T HA -0.134 4.226 4.350 0.016 0.000 0.267 38 T C 1.791 176.488 174.700 -0.005 0.000 1.036 38 T CA 1.614 63.709 62.100 -0.009 0.000 1.148 38 T CB -0.400 68.466 68.868 -0.003 0.000 0.863 38 T HN 0.369 nan 8.240 nan 0.000 0.436 39 L N 0.040 121.264 121.223 0.002 0.000 2.093 39 L HA 0.011 4.360 4.340 0.016 0.000 0.208 39 L C 2.427 179.301 176.870 0.007 0.000 1.085 39 L CA 0.960 55.802 54.840 0.003 0.000 0.755 39 L CB -0.550 41.514 42.059 0.009 0.000 0.904 39 L HN 0.278 nan 8.230 nan 0.000 0.435 40 I N -0.853 119.723 120.570 0.011 0.000 2.226 40 I HA -0.269 3.910 4.170 0.016 0.000 0.245 40 I C 2.431 178.554 176.117 0.010 0.000 1.100 40 I CA 1.069 62.378 61.300 0.016 0.000 1.374 40 I CB -0.268 37.744 38.000 0.020 0.000 1.057 40 I HN 0.007 nan 8.210 nan 0.000 0.413 41 V N 0.207 120.122 119.914 0.002 0.000 2.343 41 V HA -0.262 3.867 4.120 0.016 0.000 0.247 41 V C 2.518 178.608 176.094 -0.006 0.000 1.051 41 V CA 1.563 63.862 62.300 -0.001 0.000 1.036 41 V CB -0.691 31.126 31.823 -0.010 0.000 0.654 41 V HN 0.435 nan 8.190 nan 0.000 0.451 42 Q N 0.445 120.237 119.800 -0.014 0.000 2.112 42 Q HA -0.229 4.120 4.340 0.016 0.000 0.206 42 Q C 2.071 178.064 176.000 -0.012 0.000 0.987 42 Q CA 1.670 57.458 55.803 -0.026 0.000 0.858 42 Q CB -0.317 28.405 28.738 -0.026 0.000 0.905 42 Q HN 0.611 nan 8.270 nan 0.000 0.420 43 K N 0.360 120.761 120.400 0.002 0.000 2.404 43 K HA 0.029 4.358 4.320 0.016 0.000 0.194 43 K C 0.211 176.823 176.600 0.019 0.000 1.023 43 K CA -0.083 56.212 56.287 0.012 0.000 1.094 43 K CB 0.198 32.706 32.500 0.015 0.000 0.841 43 K HN 0.072 nan 8.250 nan 0.000 0.523 44 N N 1.182 119.894 118.700 0.020 0.000 2.727 44 N HA -0.203 4.546 4.740 0.016 0.000 0.249 44 N C 0.108 175.633 175.510 0.025 0.000 1.048 44 N CA 0.348 53.414 53.050 0.025 0.000 0.714 44 N CB -1.225 37.283 38.487 0.035 0.000 0.959 44 N HN 0.268 nan 8.380 nan 0.000 0.544 45 L N -2.067 119.171 121.223 0.025 0.000 2.270 45 L HA 0.263 4.612 4.340 0.016 0.000 0.210 45 L C 1.492 178.383 176.870 0.034 0.000 1.104 45 L CA 0.921 55.779 54.840 0.030 0.000 0.804 45 L CB -0.104 41.977 42.059 0.036 0.000 0.937 45 L HN 0.460 nan 8.230 nan 0.000 0.450 46 G N -1.695 107.124 108.800 0.032 0.000 2.368 46 G HA2 0.148 4.117 3.960 0.016 0.000 0.293 46 G HA3 0.148 4.117 3.960 0.016 0.000 0.293 46 G C -1.727 173.190 174.900 0.028 0.000 1.467 46 G CA -0.789 44.331 45.100 0.033 0.000 0.804 46 G HN -0.233 nan 8.290 nan 0.000 0.535 50 V N 5.235 125.162 119.914 0.021 0.000 2.357 50 V HA 0.470 4.599 4.120 0.016 0.000 0.284 50 V C 0.124 176.241 176.094 0.038 0.000 1.018 50 V CA -0.325 61.992 62.300 0.028 0.000 0.841 50 V CB 1.650 33.495 31.823 0.037 0.000 0.991 50 V HN 0.856 nan 8.190 nan 0.000 0.437 51 M N 6.283 125.894 119.600 0.019 0.000 2.151 51 M HA 0.377 4.866 4.480 0.016 0.000 0.349 51 M C -0.705 175.607 176.300 0.019 0.000 1.284 51 M CA -0.057 55.248 55.300 0.008 0.000 1.173 51 M CB 0.378 32.958 32.600 -0.033 0.000 1.469 51 M HN 0.614 nan 8.290 nan 0.000 0.439 52 F N 3.670 123.558 119.950 -0.103 0.000 2.404 52 F HA 0.507 5.043 4.527 0.015 0.000 0.339 52 F C -0.310 175.393 175.800 -0.162 0.000 1.105 52 F CA -0.002 57.906 58.000 -0.152 0.000 1.087 52 F CB 0.675 39.561 39.000 -0.189 0.000 1.143 52 F HN 0.503 nan 8.300 nan 0.000 0.491 53 D N 3.255 123.017 120.400 -1.062 0.000 2.615 53 D HA 0.199 4.848 4.640 0.016 0.000 0.267 53 D C 0.459 176.140 176.300 -1.032 0.000 1.236 53 D CA -0.311 53.176 54.000 -0.855 0.000 0.839 53 D CB 2.385 42.939 40.800 -0.411 0.000 1.380 53 D HN 0.439 nan 8.370 nan 0.000 0.433 54 V N -0.608 118.945 119.914 -0.601 0.000 2.719 54 V HA 0.098 4.227 4.120 0.016 0.000 0.252 54 V C 1.050 176.972 176.094 -0.286 0.000 1.065 54 V CA 0.392 62.460 62.300 -0.386 0.000 1.086 54 V CB -0.441 31.268 31.823 -0.190 0.000 0.700 54 V HN 0.280 nan 8.190 nan 0.000 0.467 55 V N 3.211 122.964 119.914 -0.268 0.000 2.529 55 V HA 0.148 4.277 4.120 0.016 0.000 0.292 55 V C 0.717 176.688 176.094 -0.204 0.000 1.028 55 V CA -0.236 61.944 62.300 -0.199 0.000 1.074 55 V CB 0.249 31.968 31.823 -0.175 0.000 0.958 55 V HN 0.445 nan 8.190 nan 0.000 0.481 56 K N 4.891 125.200 120.400 -0.153 0.000 2.270 56 K HA 0.258 4.588 4.320 0.016 0.000 0.276 56 K C 0.813 177.345 176.600 -0.113 0.000 1.023 56 K CA -0.158 56.049 56.287 -0.133 0.000 0.955 56 K CB 0.460 32.903 32.500 -0.095 0.000 0.975 56 K HN 0.787 nan 8.250 nan 0.000 0.471 57 N N 0.036 118.672 118.700 -0.107 0.000 2.319 57 N HA -0.279 4.471 4.740 0.016 0.000 0.215 57 N C 1.200 176.656 175.510 -0.089 0.000 1.091 57 N CA 1.858 54.858 53.050 -0.084 0.000 2.762 57 N CB -0.992 37.455 38.487 -0.066 0.000 0.823 57 N HN 0.615 nan 8.380 nan 0.000 0.453 58 M N 1.804 121.343 119.600 -0.103 0.000 2.082 58 M HA -0.092 4.397 4.480 0.016 0.000 0.258 58 M C -0.999 175.236 176.300 -0.107 0.000 1.071 58 M CA 2.718 57.956 55.300 -0.102 0.000 1.103 58 M CB -1.815 30.716 32.600 -0.114 0.000 1.307 58 M HN 0.116 nan 8.290 nan 0.000 0.409 59 P HA -0.149 nan 4.420 nan 0.000 0.218 59 P C 1.088 178.331 177.300 -0.095 0.000 1.148 59 P CA 1.544 64.571 63.100 -0.122 0.000 0.822 59 P CB -0.329 31.275 31.700 -0.160 0.000 0.784 60 Q N -0.074 119.673 119.800 -0.090 0.000 2.079 60 Q HA -0.025 4.324 4.340 0.016 0.000 0.200 60 Q C 2.568 178.530 176.000 -0.065 0.000 0.974 60 Q CA 1.950 57.711 55.803 -0.070 0.000 0.840 60 Q CB -1.546 27.156 28.738 -0.060 0.000 0.898 60 Q HN 0.280 nan 8.270 nan 0.000 0.430 61 G N 0.867 109.629 108.800 -0.064 0.000 2.421 61 G HA2 -0.273 3.697 3.960 0.016 0.000 0.216 61 G HA3 -0.273 3.697 3.960 0.016 0.000 0.216 61 G C 1.228 176.089 174.900 -0.065 0.000 1.171 61 G CA 0.746 45.813 45.100 -0.055 0.000 0.775 61 G HN 0.235 nan 8.290 nan 0.000 0.543 62 K N 0.552 120.908 120.400 -0.074 0.000 2.097 62 K HA 0.026 4.355 4.320 0.016 0.000 0.206 62 K C 2.915 179.461 176.600 -0.090 0.000 1.049 62 K CA 1.007 57.248 56.287 -0.077 0.000 0.933 62 K CB -0.201 32.251 32.500 -0.080 0.000 0.717 62 K HN 0.278 nan 8.250 nan 0.000 0.442 63 A N 1.246 124.013 122.820 -0.089 0.000 1.930 63 A HA -0.128 4.201 4.320 0.016 0.000 0.217 63 A C 2.054 179.553 177.584 -0.141 0.000 1.175 63 A CA 0.957 52.938 52.037 -0.094 0.000 0.627 63 A CB -0.390 18.567 19.000 -0.071 0.000 0.815 63 A HN 0.196 nan 8.150 nan 0.000 0.443 64 L N 0.467 121.602 121.223 -0.146 0.000 1.994 64 L HA -0.147 4.202 4.340 0.016 0.000 0.208 64 L C 2.045 178.628 176.870 -0.478 0.000 1.071 64 L CA 2.754 57.458 54.840 -0.228 0.000 0.745 64 L CB -0.759 41.245 42.059 -0.092 0.000 0.892 64 L HN 0.492 nan 8.230 nan 0.000 0.431 65 D N -1.328 118.919 120.400 -0.255 0.000 2.106 65 D HA -0.218 4.432 4.640 0.016 0.000 0.191 65 D C 1.879 178.029 176.300 -0.250 0.000 0.997 65 D CA 2.155 56.036 54.000 -0.197 0.000 0.834 65 D CB -0.226 40.538 40.800 -0.060 0.000 0.956 65 D HN 0.405 nan 8.370 nan 0.000 0.448 66 T N -0.617 113.829 114.554 -0.180 0.000 2.788 66 T HA -0.178 4.181 4.350 0.016 0.000 0.268 66 T C 2.070 176.684 174.700 -0.143 0.000 1.044 66 T CA 2.012 64.040 62.100 -0.120 0.000 1.139 66 T CB -0.651 68.167 68.868 -0.083 0.000 0.867 66 T HN 0.355 nan 8.240 nan 0.000 0.454 67 S N 1.691 117.255 115.700 -0.227 0.000 2.400 67 S HA -0.253 4.226 4.470 0.016 0.000 0.232 67 S C 1.695 176.239 174.600 -0.093 0.000 1.025 67 S CA 1.518 59.618 58.200 -0.166 0.000 0.993 67 S CB -0.870 62.227 63.200 -0.171 0.000 0.808 67 S HN 0.755 nan 8.310 nan 0.000 0.478 68 H N 1.785 120.853 119.070 -0.003 0.000 2.457 68 H HA 0.039 4.604 4.556 0.015 0.000 0.294 68 H C 2.655 177.981 175.328 -0.003 0.000 1.064 68 H CA 1.050 57.097 56.048 -0.002 0.000 1.330 68 H CB -0.184 29.576 29.762 -0.004 0.000 1.395 68 H HN 0.697 nan 8.280 nan 0.000 0.541 69 S N 0.693 116.434 115.700 0.069 0.000 2.469 69 S HA -0.165 4.314 4.470 0.016 0.000 0.238 69 S C 1.770 176.378 174.600 0.013 0.000 0.998 69 S CA 0.762 58.979 58.200 0.028 0.000 0.957 69 S CB -0.192 63.006 63.200 -0.003 0.000 0.764 69 S HN 0.418 nan 8.310 nan 0.000 0.514 70 N N 1.650 120.366 118.700 0.026 0.000 2.137 70 N HA -0.101 4.648 4.740 0.016 0.000 0.190 70 N C 1.698 177.238 175.510 0.051 0.000 1.017 70 N CA 1.643 54.712 53.050 0.032 0.000 0.859 70 N CB -0.540 37.971 38.487 0.039 0.000 1.002 70 N HN 0.388 nan 8.380 nan 0.000 0.428 71 V N 1.589 121.541 119.914 0.063 0.000 2.233 71 V HA -0.206 3.924 4.120 0.016 0.000 0.247 71 V C 1.776 177.913 176.094 0.072 0.000 1.050 71 V CA 1.409 63.757 62.300 0.080 0.000 1.010 71 V CB -0.457 31.408 31.823 0.071 0.000 0.637 71 V HN 0.218 nan 8.190 nan 0.000 0.444 72 M N -0.034 119.569 119.600 0.006 0.000 2.858 72 M HA -0.042 4.447 4.480 0.016 0.000 0.208 72 M C -0.337 175.783 176.300 -0.301 0.000 1.013 72 M CA 1.147 56.398 55.300 -0.081 0.000 1.074 72 M CB -0.876 31.683 32.600 -0.068 0.000 1.704 72 M HN 0.502 nan 8.290 nan 0.000 0.520 73 Y N -3.707 116.602 120.300 0.014 0.000 3.264 73 Y HA 0.298 4.857 4.550 0.015 0.000 0.261 73 Y C 0.301 176.208 175.900 0.011 0.000 1.006 73 Y CA -1.200 56.907 58.100 0.012 0.000 1.267 73 Y CB -0.755 37.711 38.460 0.010 0.000 1.284 73 Y HN -0.082 nan 8.280 nan 0.000 0.661 74 S N 0.856 116.631 115.700 0.125 0.000 2.747 74 S HA 0.577 5.056 4.470 0.016 0.000 0.300 74 S C -0.218 174.419 174.600 0.061 0.000 1.121 74 S CA -0.572 57.674 58.200 0.076 0.000 0.995 74 S CB 1.436 64.660 63.200 0.041 0.000 1.113 74 S HN 0.281 nan 8.310 nan 0.000 0.547 75 N N 0.980 119.707 118.700 0.045 0.000 2.726 75 N HA 0.315 5.064 4.740 0.016 0.000 0.253 75 N C -1.914 173.612 175.510 0.027 0.000 1.530 75 N CA -0.187 52.884 53.050 0.036 0.000 0.772 75 N CB 0.151 38.658 38.487 0.034 0.000 1.220 75 N HN 0.434 nan 8.380 nan 0.000 0.508 76 C N 1.927 121.241 119.300 0.022 0.000 2.319 76 C HA 0.458 4.927 4.460 0.016 0.000 0.323 76 C C 0.425 175.421 174.990 0.010 0.000 1.277 76 C CA -1.055 57.973 59.018 0.016 0.000 1.517 76 C CB 0.525 28.273 27.740 0.014 0.000 2.206 76 C HN 0.372 nan 8.230 nan 0.000 0.486 77 K N 1.854 122.260 120.400 0.010 0.000 2.401 77 K HA 0.441 4.771 4.320 0.016 0.000 0.278 77 K C -0.707 175.890 176.600 -0.005 0.000 1.018 77 K CA 0.062 56.351 56.287 0.003 0.000 0.981 77 K CB 0.597 33.101 32.500 0.007 0.000 0.933 77 K HN 0.490 nan 8.250 nan 0.000 0.477 78 V N 2.793 122.696 119.914 -0.019 0.000 2.447 78 V HA 0.262 4.391 4.120 0.016 0.000 0.292 78 V C -0.239 175.835 176.094 -0.035 0.000 1.021 78 V CA -0.887 61.396 62.300 -0.028 0.000 0.850 78 V CB 1.376 33.171 31.823 -0.047 0.000 1.005 78 V HN 0.978 nan 8.190 nan 0.000 0.426 79 T N 1.114 115.654 114.554 -0.023 0.000 2.907 79 T HA 0.835 5.194 4.350 0.016 0.000 0.292 79 T C 0.084 174.770 174.700 -0.025 0.000 1.043 79 T CA -0.517 61.569 62.100 -0.023 0.000 1.003 79 T CB 2.124 70.986 68.868 -0.009 0.000 1.084 79 T HN 0.861 nan 8.240 nan 0.000 0.483 80 G N -0.065 108.713 108.800 -0.036 0.000 2.389 80 G HA2 0.597 4.567 3.960 0.016 0.000 0.328 80 G HA3 0.597 4.567 3.960 0.016 0.000 0.328 80 G C -0.682 174.193 174.900 -0.041 0.000 1.133 80 G CA -0.524 44.547 45.100 -0.050 0.000 0.891 80 G HN 0.962 nan 8.290 nan 0.000 0.485 84 S N -0.337 115.471 115.700 0.179 0.000 2.449 84 S HA 0.345 4.824 4.470 0.016 0.000 0.310 84 S C 0.300 174.967 174.600 0.111 0.000 1.096 84 S CA -0.449 57.849 58.200 0.163 0.000 1.095 84 S CB 0.621 63.863 63.200 0.069 0.000 1.007 84 S HN 0.263 nan 8.310 nan 0.000 0.474 85 Y N 2.531 122.771 120.300 -0.100 0.000 2.574 85 Y HA -0.058 4.501 4.550 0.015 0.000 0.294 85 Y C 1.674 177.387 175.900 -0.312 0.000 1.142 85 Y CA 0.559 58.358 58.100 -0.501 0.000 1.314 85 Y CB 0.044 37.964 38.460 -0.899 0.000 0.991 85 Y HN 0.620 nan 8.280 nan 0.000 0.555 86 D N 0.069 120.454 120.400 -0.025 0.000 2.221 86 D HA -0.183 4.467 4.640 0.016 0.000 0.204 86 D C 1.399 177.689 176.300 -0.016 0.000 0.982 86 D CA 1.262 55.257 54.000 -0.010 0.000 0.857 86 D CB -0.277 40.529 40.800 0.010 0.000 0.934 86 D HN 0.351 nan 8.370 nan 0.000 0.475 87 D N -0.187 120.196 120.400 -0.028 0.000 2.384 87 D HA -0.067 4.582 4.640 0.016 0.000 0.222 87 D C 1.986 178.265 176.300 -0.035 0.000 0.976 87 D CA 0.133 54.122 54.000 -0.019 0.000 0.915 87 D CB 0.054 40.858 40.800 0.006 0.000 0.896 87 D HN 0.315 nan 8.370 nan 0.000 0.523 88 L N 0.279 121.467 121.223 -0.058 0.000 2.275 88 L HA -0.064 4.285 4.340 0.016 0.000 0.215 88 L C 1.477 178.344 176.870 -0.006 0.000 1.119 88 L CA 0.554 55.371 54.840 -0.039 0.000 0.790 88 L CB -0.154 41.882 42.059 -0.037 0.000 0.919 88 L HN -0.141 nan 8.230 nan 0.000 0.443 89 K N 0.421 120.821 120.400 0.000 0.000 2.412 89 K HA 0.139 4.468 4.320 0.016 0.000 0.281 89 K C 0.972 177.582 176.600 0.017 0.000 1.027 89 K CA 0.829 57.124 56.287 0.012 0.000 0.989 89 K CB 0.489 32.998 32.500 0.013 0.000 0.935 89 K HN 0.210 nan 8.250 nan 0.000 0.475 90 G N 2.042 110.856 108.800 0.024 0.000 2.176 90 G HA2 -0.303 3.667 3.960 0.016 0.000 0.253 90 G HA3 -0.303 3.667 3.960 0.016 0.000 0.253 90 G C 0.131 175.055 174.900 0.039 0.000 0.979 90 G CA 0.146 45.264 45.100 0.031 0.000 0.641 90 G HN 0.927 nan 8.290 nan 0.000 0.530 91 A N 0.459 123.300 122.820 0.036 0.000 2.524 91 A HA 0.493 4.822 4.320 0.016 0.000 0.250 91 A C 1.217 178.844 177.584 0.072 0.000 1.078 91 A CA 0.944 53.008 52.037 0.045 0.000 0.761 91 A CB 0.230 19.247 19.000 0.028 0.000 1.012 91 A HN 0.291 nan 8.150 nan 0.000 0.500 92 D N 1.038 121.496 120.400 0.097 0.000 2.213 92 D HA 0.060 4.710 4.640 0.016 0.000 0.205 92 D C 0.027 176.438 176.300 0.185 0.000 0.961 92 D CA 1.377 55.474 54.000 0.161 0.000 0.853 92 D CB 0.304 41.210 40.800 0.175 0.000 0.967 92 D HN 0.286 nan 8.370 nan 0.000 0.496 93 V N 1.250 121.243 119.914 0.132 0.000 2.686 93 V HA 0.293 4.422 4.120 0.016 0.000 0.306 93 V C -0.413 175.709 176.094 0.047 0.000 1.065 93 V CA -0.785 61.577 62.300 0.103 0.000 0.894 93 V CB 2.924 34.841 31.823 0.158 0.000 1.004 93 V HN -0.262 nan 8.190 nan 0.000 0.424 94 V N 5.897 125.811 119.914 -0.001 0.000 2.444 94 V HA 0.554 4.683 4.120 0.016 0.000 0.294 94 V C -0.466 175.606 176.094 -0.037 0.000 1.022 94 V CA -0.365 61.925 62.300 -0.017 0.000 0.850 94 V CB 1.791 33.597 31.823 -0.028 0.000 0.992 94 V HN 0.712 nan 8.190 nan 0.000 0.426 95 I N 5.104 125.668 120.570 -0.011 0.000 2.355 95 I HA 0.436 4.615 4.170 0.016 0.000 0.288 95 I C -0.495 175.621 176.117 -0.001 0.000 0.999 95 I CA -0.748 60.543 61.300 -0.014 0.000 1.163 95 I CB 1.966 39.968 38.000 0.004 0.000 1.316 95 I HN 0.276 nan 8.210 nan 0.000 0.454 96 V N 5.290 125.198 119.914 -0.011 0.000 2.311 96 V HA 0.178 4.308 4.120 0.016 0.000 0.275 96 V C 0.985 177.084 176.094 0.009 0.000 1.022 96 V CA -0.216 62.091 62.300 0.011 0.000 0.830 96 V CB 0.935 32.761 31.823 0.006 0.000 1.012 96 V HN 0.927 nan 8.190 nan 0.000 0.452 97 T N 0.963 115.528 114.554 0.019 0.000 3.023 97 T HA 0.330 4.689 4.350 0.016 0.000 0.253 97 T C 0.847 175.555 174.700 0.014 0.000 1.038 97 T CA 0.458 62.564 62.100 0.011 0.000 0.962 97 T CB 0.397 69.265 68.868 0.001 0.000 1.018 97 T HN 0.702 nan 8.240 nan 0.000 0.521 98 A N 0.711 123.550 122.820 0.032 0.000 2.546 98 A HA 0.632 4.962 4.320 0.016 0.000 0.243 98 A C 0.911 178.507 177.584 0.020 0.000 1.063 98 A CA 0.431 52.483 52.037 0.025 0.000 0.757 98 A CB -0.719 18.334 19.000 0.088 0.000 0.991 98 A HN 1.268 nan 8.150 nan 0.000 0.503 99 G N 0.631 109.412 108.800 -0.032 0.000 2.321 99 G HA2 0.433 4.402 3.960 0.016 0.000 0.298 99 G HA3 0.433 4.402 3.960 0.016 0.000 0.298 99 G C -0.998 173.864 174.900 -0.063 0.000 1.385 99 G CA -1.032 44.073 45.100 0.008 0.000 0.856 99 G HN 0.514 nan 8.290 nan 0.000 0.584 100 F N 0.026 119.996 119.950 0.034 0.000 2.389 100 F HA 0.574 5.111 4.527 0.015 0.000 0.337 100 F C 1.814 177.646 175.800 0.053 0.000 1.112 100 F CA 0.589 58.611 58.000 0.038 0.000 1.192 100 F CB 2.251 41.277 39.000 0.044 0.000 1.185 100 F HN 0.483 nan 8.300 nan 0.000 0.552 101 T N 0.641 115.333 114.554 0.231 0.000 3.014 101 T HA 0.202 4.562 4.350 0.016 0.000 0.250 101 T C 0.469 175.293 174.700 0.206 0.000 1.060 101 T CA 0.543 62.745 62.100 0.169 0.000 1.040 101 T CB -0.148 68.763 68.868 0.073 0.000 0.971 101 T HN 0.426 nan 8.240 nan 0.000 0.497 102 K N 0.718 121.266 120.400 0.246 0.000 2.007 102 K HA 0.381 4.710 4.320 0.016 0.000 0.251 102 K C 0.249 176.966 176.600 0.195 0.000 0.799 102 K CA -0.259 56.177 56.287 0.248 0.000 0.656 102 K CB -0.289 32.310 32.500 0.166 0.000 1.646 102 K HN 0.204 nan 8.250 nan 0.000 0.479 106 E N 1.153 121.427 120.200 0.125 0.000 2.489 106 E HA -0.016 4.343 4.350 0.016 0.000 0.193 106 E C -0.090 176.609 176.600 0.165 0.000 1.057 106 E CA -0.285 56.180 56.400 0.108 0.000 0.866 106 E CB 0.028 29.766 29.700 0.064 0.000 0.916 106 E HN 0.240 nan 8.360 nan 0.000 0.500 107 W N 3.041 124.339 121.300 -0.003 0.000 2.550 107 W HA -0.114 4.555 4.660 0.016 0.000 0.339 107 W C -0.285 176.231 176.519 -0.006 0.000 1.174 107 W CA 0.260 57.604 57.345 -0.002 0.000 1.243 107 W CB 0.286 29.746 29.460 0.000 0.000 1.172 107 W HN -0.017 nan 8.180 nan 0.000 0.566 108 N N 5.719 124.034 118.700 -0.642 0.000 2.533 108 N HA 0.179 4.929 4.740 0.016 0.000 0.289 108 N C 0.842 175.766 175.510 -0.976 0.000 1.103 108 N CA -0.542 52.027 53.050 -0.802 0.000 0.877 108 N CB 1.046 39.327 38.487 -0.343 0.000 1.419 108 N HN 0.514 nan 8.380 nan 0.000 0.517 109 R N 1.409 121.214 120.500 -1.158 0.000 2.117 109 R HA -0.125 4.224 4.340 0.016 0.000 0.243 109 R C -0.005 176.098 176.300 -0.329 0.000 1.143 109 R CA 1.539 57.216 56.100 -0.705 0.000 0.968 109 R CB 0.068 30.132 30.300 -0.394 0.000 0.863 109 R HN 0.603 nan 8.270 nan 0.000 0.444 110 D N 0.479 120.711 120.400 -0.281 0.000 2.265 110 D HA -0.132 4.518 4.640 0.016 0.000 0.208 110 D C 1.202 177.415 176.300 -0.144 0.000 0.977 110 D CA 0.972 54.870 54.000 -0.170 0.000 0.871 110 D CB -0.281 40.433 40.800 -0.143 0.000 0.925 110 D HN 0.166 nan 8.370 nan 0.000 0.485 111 D N -0.150 120.144 120.400 -0.177 0.000 2.264 111 D HA -0.058 4.591 4.640 0.016 0.000 0.208 111 D C 2.055 178.298 176.300 -0.095 0.000 0.966 111 D CA 0.319 54.244 54.000 -0.126 0.000 0.864 111 D CB -0.050 40.681 40.800 -0.116 0.000 0.933 111 D HN 0.297 nan 8.370 nan 0.000 0.499 112 L N -0.033 121.151 121.223 -0.065 0.000 2.395 112 L HA -0.051 4.298 4.340 0.016 0.000 0.218 112 L C 2.165 179.025 176.870 -0.017 0.000 1.130 112 L CA -0.017 54.816 54.840 -0.013 0.000 0.826 112 L CB -0.126 41.974 42.059 0.068 0.000 0.941 112 L HN 0.032 nan 8.230 nan 0.000 0.451 113 L N 0.985 122.187 121.223 -0.035 0.000 1.990 113 L HA -0.136 4.213 4.340 0.016 0.000 0.213 113 L C 0.150 177.006 176.870 -0.024 0.000 1.072 113 L CA 2.484 57.309 54.840 -0.025 0.000 0.755 113 L CB -2.411 39.627 42.059 -0.035 0.000 0.889 113 L HN 0.261 nan 8.230 nan 0.000 0.432 114 P HA -0.073 nan 4.420 nan 0.000 0.225 114 P C 2.057 179.328 177.300 -0.048 0.000 1.156 114 P CA 0.990 64.064 63.100 -0.043 0.000 0.787 114 P CB 0.072 31.739 31.700 -0.055 0.000 0.802 115 L N -0.709 120.466 121.223 -0.080 0.000 2.072 115 L HA -0.044 4.306 4.340 0.016 0.000 0.205 115 L C 2.137 179.055 176.870 0.079 0.000 1.079 115 L CA 1.280 56.055 54.840 -0.107 0.000 0.752 115 L CB -1.145 40.673 42.059 -0.401 0.000 0.906 115 L HN -0.062 nan 8.230 nan 0.000 0.436 116 N N 0.186 118.943 118.700 0.095 0.000 2.354 116 N HA -0.132 4.617 4.740 0.016 0.000 0.179 116 N C 1.654 177.205 175.510 0.067 0.000 1.021 116 N CA 0.789 53.917 53.050 0.130 0.000 0.887 116 N CB -0.456 38.105 38.487 0.123 0.000 0.974 116 N HN 0.270 nan 8.380 nan 0.000 0.437 117 N N 1.631 120.348 118.700 0.030 0.000 2.061 117 N HA -0.171 4.578 4.740 0.016 0.000 0.193 117 N C 1.481 176.969 175.510 -0.036 0.000 1.030 117 N CA 1.356 54.406 53.050 -0.001 0.000 0.856 117 N CB -0.018 38.467 38.487 -0.004 0.000 1.023 117 N HN 0.165 nan 8.380 nan 0.000 0.424 118 K N -0.228 120.164 120.400 -0.013 0.000 2.097 118 K HA -0.056 4.274 4.320 0.016 0.000 0.206 118 K C 1.961 178.559 176.600 -0.003 0.000 1.049 118 K CA 1.222 57.495 56.287 -0.023 0.000 0.933 118 K CB -0.145 32.365 32.500 0.016 0.000 0.717 118 K HN 0.267 nan 8.250 nan 0.000 0.442 119 I N 0.625 121.231 120.570 0.060 0.000 2.252 119 I HA -0.285 3.894 4.170 0.016 0.000 0.245 119 I C 2.251 178.391 176.117 0.039 0.000 1.102 119 I CA 0.805 62.157 61.300 0.086 0.000 1.385 119 I CB -0.132 37.944 38.000 0.127 0.000 1.064 119 I HN 0.195 nan 8.210 nan 0.000 0.414 120 M N 0.005 119.607 119.600 0.004 0.000 2.175 120 M HA -0.124 4.365 4.480 0.016 0.000 0.264 120 M C 2.410 178.653 176.300 -0.095 0.000 1.063 120 M CA 1.779 57.071 55.300 -0.014 0.000 1.119 120 M CB -0.907 31.698 32.600 0.008 0.000 1.377 120 M HN 0.205 nan 8.290 nan 0.000 0.415 121 I N -0.215 120.215 120.570 -0.234 0.000 2.179 121 I HA -0.299 3.880 4.170 0.016 0.000 0.242 121 I C 2.494 178.464 176.117 -0.244 0.000 1.088 121 I CA 1.396 62.441 61.300 -0.424 0.000 1.357 121 I CB -0.487 37.204 38.000 -0.514 0.000 1.051 121 I HN 0.374 nan 8.210 nan 0.000 0.409 122 E N 1.627 121.730 120.200 -0.162 0.000 2.049 122 E HA -0.253 4.106 4.350 0.016 0.000 0.198 122 E C 2.277 178.735 176.600 -0.236 0.000 1.007 122 E CA 1.777 58.077 56.400 -0.166 0.000 0.809 122 E CB -0.107 29.583 29.700 -0.015 0.000 0.749 122 E HN 0.454 nan 8.360 nan 0.000 0.450 123 I N 0.665 121.175 120.570 -0.100 0.000 2.252 123 I HA -0.159 4.021 4.170 0.016 0.000 0.245 123 I C 2.599 178.655 176.117 -0.103 0.000 1.102 123 I CA 1.123 62.382 61.300 -0.069 0.000 1.385 123 I CB -0.614 37.435 38.000 0.082 0.000 1.064 123 I HN 0.271 nan 8.210 nan 0.000 0.414 124 G N 0.676 109.428 108.800 -0.080 0.000 2.446 124 G HA2 -0.224 3.745 3.960 0.016 0.000 0.217 124 G HA3 -0.224 3.745 3.960 0.016 0.000 0.217 124 G C 1.757 176.597 174.900 -0.099 0.000 1.168 124 G CA 0.918 45.990 45.100 -0.047 0.000 0.771 124 G HN 0.500 nan 8.290 nan 0.000 0.551 125 G N -0.145 108.541 108.800 -0.190 0.000 2.440 125 G HA2 -0.237 3.732 3.960 0.016 0.000 0.218 125 G HA3 -0.237 3.732 3.960 0.016 0.000 0.218 125 G C 1.647 176.374 174.900 -0.288 0.000 1.154 125 G CA 1.175 46.121 45.100 -0.257 0.000 0.767 125 G HN 0.508 nan 8.290 nan 0.000 0.552 126 H N 0.393 119.319 119.070 -0.239 0.000 2.389 126 H HA 0.042 4.607 4.556 0.015 0.000 0.299 126 H C 2.732 177.978 175.328 -0.137 0.000 1.081 126 H CA 1.034 56.936 56.048 -0.243 0.000 1.345 126 H CB -0.176 29.298 29.762 -0.482 0.000 1.393 126 H HN 0.347 nan 8.280 nan 0.000 0.520 127 I N 0.860 121.424 120.570 -0.010 0.000 2.179 127 I HA -0.267 3.912 4.170 0.016 0.000 0.242 127 I C 2.724 178.834 176.117 -0.012 0.000 1.088 127 I CA 1.216 62.511 61.300 -0.007 0.000 1.357 127 I CB -0.225 37.768 38.000 -0.012 0.000 1.051 127 I HN 0.124 nan 8.210 nan 0.000 0.409 128 K N 0.996 121.377 120.400 -0.031 0.000 2.074 128 K HA -0.239 4.091 4.320 0.016 0.000 0.209 128 K C 1.859 178.446 176.600 -0.022 0.000 1.048 128 K CA 1.930 58.197 56.287 -0.032 0.000 0.926 128 K CB -0.047 32.422 32.500 -0.052 0.000 0.713 128 K HN 0.315 nan 8.250 nan 0.000 0.444 129 N N 0.304 118.991 118.700 -0.023 0.000 2.207 129 N HA -0.071 4.679 4.740 0.016 0.000 0.182 129 N C 1.767 177.283 175.510 0.010 0.000 1.020 129 N CA 1.083 54.129 53.050 -0.007 0.000 0.858 129 N CB 0.028 38.514 38.487 -0.002 0.000 0.991 129 N HN 0.242 nan 8.380 nan 0.000 0.427 130 L N -0.358 120.876 121.223 0.018 0.000 2.500 130 L HA 0.271 4.620 4.340 0.016 0.000 0.219 130 L C 0.291 177.172 176.870 0.019 0.000 1.057 130 L CA 0.039 54.892 54.840 0.021 0.000 0.854 130 L CB 0.420 42.495 42.059 0.026 0.000 1.078 130 L HN 0.167 nan 8.230 nan 0.000 0.480 131 C N -2.622 116.688 119.300 0.017 0.000 2.782 131 C HA 0.364 4.833 4.460 0.016 0.000 0.328 131 C C 0.927 175.932 174.990 0.026 0.000 1.145 131 C CA -1.299 57.734 59.018 0.024 0.000 1.358 131 C CB 0.629 28.383 27.740 0.023 0.000 1.841 131 C HN 0.558 nan 8.230 nan 0.000 0.477 132 N N 0.748 119.482 118.700 0.056 0.000 2.048 132 N HA -0.262 4.487 4.740 0.016 0.000 0.229 132 N C 0.753 176.327 175.510 0.106 0.000 1.384 132 N CA 1.182 54.281 53.050 0.082 0.000 0.812 132 N CB -0.387 38.149 38.487 0.082 0.000 1.303 132 N HN 1.148 nan 8.380 nan 0.000 0.639 133 A N 0.278 123.147 122.820 0.080 0.000 2.425 133 A HA 0.313 4.642 4.320 0.016 0.000 0.242 133 A C 0.013 177.637 177.584 0.067 0.000 1.077 133 A CA -0.241 51.846 52.037 0.082 0.000 0.781 133 A CB 0.163 19.188 19.000 0.043 0.000 1.020 133 A HN 0.254 nan 8.150 nan 0.000 0.494 134 F N 2.866 122.708 119.950 -0.180 0.000 2.420 134 F HA 0.483 5.020 4.527 0.015 0.000 0.352 134 F C -0.314 175.355 175.800 -0.219 0.000 1.108 134 F CA -1.031 56.749 58.000 -0.368 0.000 1.162 134 F CB 0.536 38.852 39.000 -1.140 0.000 1.118 134 F HN 0.303 nan 8.300 nan 0.000 0.510 135 I N 8.036 128.204 120.570 -0.669 0.000 2.377 135 I HA 0.350 4.529 4.170 0.016 0.000 0.293 135 I C -0.303 175.469 176.117 -0.575 0.000 0.987 135 I CA -0.801 60.231 61.300 -0.446 0.000 1.185 135 I CB 1.309 39.176 38.000 -0.221 0.000 1.341 135 I HN 0.495 nan 8.210 nan 0.000 0.455 136 I N 6.118 126.482 120.570 -0.344 0.000 2.382 136 I HA 0.367 4.546 4.170 0.016 0.000 0.286 136 I C -0.335 175.705 176.117 -0.129 0.000 1.002 136 I CA -0.772 60.389 61.300 -0.233 0.000 1.135 136 I CB 2.076 39.999 38.000 -0.128 0.000 1.288 136 I HN 0.165 nan 8.210 nan 0.000 0.448 137 V N 7.286 127.132 119.914 -0.113 0.000 2.427 137 V HA 0.266 4.395 4.120 0.016 0.000 0.286 137 V C 0.593 176.648 176.094 -0.064 0.000 1.034 137 V CA -0.277 61.976 62.300 -0.079 0.000 0.893 137 V CB 1.816 33.584 31.823 -0.091 0.000 0.982 137 V HN 0.622 nan 8.190 nan 0.000 0.452 138 V N 1.911 121.799 119.914 -0.044 0.000 3.219 138 V HA 0.032 4.161 4.120 0.016 0.000 0.240 138 V C 1.086 177.171 176.094 -0.016 0.000 1.222 138 V CA 0.429 62.704 62.300 -0.040 0.000 1.181 138 V CB 0.317 32.123 31.823 -0.028 0.000 0.941 138 V HN 0.924 nan 8.190 nan 0.000 0.471 139 T N 2.957 117.512 114.554 0.001 0.000 2.718 139 T HA -0.080 4.279 4.350 0.016 0.000 0.265 139 T C 0.152 174.875 174.700 0.037 0.000 1.014 139 T CA 0.805 62.921 62.100 0.027 0.000 1.172 139 T CB -0.492 68.395 68.868 0.032 0.000 1.007 139 T HN 0.439 nan 8.240 nan 0.000 0.500 140 N N 3.936 122.677 118.700 0.069 0.000 2.515 140 N HA 0.294 5.043 4.740 0.016 0.000 0.279 140 N C -2.528 173.029 175.510 0.078 0.000 1.164 140 N CA -1.744 51.359 53.050 0.089 0.000 0.982 140 N CB 0.725 39.291 38.487 0.131 0.000 1.170 140 N HN 0.320 nan 8.380 nan 0.000 0.474 141 P HA -0.010 nan 4.420 nan 0.000 0.276 141 P C 0.653 177.975 177.300 0.037 0.000 1.264 141 P CA -0.022 63.113 63.100 0.058 0.000 0.769 141 P CB 1.157 32.872 31.700 0.026 0.000 0.840 142 V N 3.613 123.561 119.914 0.056 0.000 2.407 142 V HA -0.215 3.914 4.120 0.016 0.000 0.248 142 V C 1.444 177.521 176.094 -0.028 0.000 1.055 142 V CA 2.073 64.377 62.300 0.006 0.000 1.049 142 V CB -0.629 31.188 31.823 -0.010 0.000 0.662 142 V HN 0.447 nan 8.190 nan 0.000 0.455 143 D N -0.480 119.918 120.400 -0.003 0.000 2.224 143 D HA -0.091 4.558 4.640 0.016 0.000 0.205 143 D C 2.107 178.375 176.300 -0.054 0.000 0.965 143 D CA 1.461 55.455 54.000 -0.010 0.000 0.852 143 D CB 0.136 40.942 40.800 0.010 0.000 0.947 143 D HN 0.478 nan 8.370 nan 0.000 0.494 144 V N 1.208 121.094 119.914 -0.046 0.000 2.346 144 V HA -0.174 3.955 4.120 0.016 0.000 0.244 144 V C 2.489 178.528 176.094 -0.091 0.000 1.037 144 V CA 0.986 63.253 62.300 -0.055 0.000 1.029 144 V CB -0.253 31.556 31.823 -0.023 0.000 0.663 144 V HN 0.150 nan 8.190 nan 0.000 0.454 145 M N -0.421 119.134 119.600 -0.075 0.000 2.175 145 M HA -0.081 4.408 4.480 0.016 0.000 0.264 145 M C 2.362 178.582 176.300 -0.135 0.000 1.063 145 M CA 1.407 56.667 55.300 -0.066 0.000 1.119 145 M CB -1.113 31.472 32.600 -0.026 0.000 1.377 145 M HN 0.341 nan 8.290 nan 0.000 0.415 146 V N 0.316 120.092 119.914 -0.230 0.000 2.358 146 V HA -0.278 3.852 4.120 0.016 0.000 0.246 146 V C 2.353 178.055 176.094 -0.655 0.000 1.047 146 V CA 2.124 64.200 62.300 -0.374 0.000 1.035 146 V CB -0.402 31.199 31.823 -0.370 0.000 0.658 146 V HN 0.569 nan 8.190 nan 0.000 0.452 147 Q N -1.083 118.200 119.800 -0.862 0.000 2.124 147 Q HA -0.206 4.143 4.340 0.016 0.000 0.202 147 Q C 2.162 178.063 176.000 -0.165 0.000 0.977 147 Q CA 1.855 57.222 55.803 -0.726 0.000 0.850 147 Q CB -0.075 28.449 28.738 -0.356 0.000 0.901 147 Q HN 0.540 nan 8.270 nan 0.000 0.429 148 L N 0.325 121.484 121.223 -0.107 0.000 2.017 148 L HA -0.175 4.174 4.340 0.016 0.000 0.208 148 L C 2.245 179.171 176.870 0.094 0.000 1.073 148 L CA 1.296 56.158 54.840 0.036 0.000 0.745 148 L CB -1.137 40.971 42.059 0.082 0.000 0.894 148 L HN 0.326 nan 8.230 nan 0.000 0.432 149 L N -1.404 119.834 121.223 0.025 0.000 2.056 149 L HA -0.212 4.137 4.340 0.016 0.000 0.207 149 L C 2.389 179.288 176.870 0.050 0.000 1.078 149 L CA 1.372 56.237 54.840 0.043 0.000 0.749 149 L CB -0.777 41.281 42.059 -0.001 0.000 0.901 149 L HN 0.243 nan 8.230 nan 0.000 0.433 150 F N 0.912 120.787 119.950 -0.125 0.000 2.065 150 F HA -0.291 4.246 4.527 0.016 0.000 0.298 150 F C 2.262 178.029 175.800 -0.056 0.000 1.112 150 F CA 2.306 60.271 58.000 -0.057 0.000 1.212 150 F CB -0.556 38.442 39.000 -0.004 0.000 0.975 150 F HN 0.247 nan 8.300 nan 0.000 0.476 151 E N -0.898 119.144 120.200 -0.263 0.000 2.038 151 E HA -0.257 4.102 4.350 0.016 0.000 0.195 151 E C 2.194 178.519 176.600 -0.458 0.000 1.000 151 E CA 1.767 57.888 56.400 -0.465 0.000 0.803 151 E CB -0.485 28.958 29.700 -0.429 0.000 0.750 151 E HN 0.567 nan 8.360 nan 0.000 0.448 152 H N -0.417 118.576 119.070 -0.129 0.000 2.470 152 H HA 0.021 4.586 4.556 0.015 0.000 0.289 152 H C 2.443 177.699 175.328 -0.120 0.000 1.033 152 H CA 1.494 57.473 56.048 -0.115 0.000 1.331 152 H CB 0.065 29.771 29.762 -0.092 0.000 1.414 152 H HN 0.195 nan 8.280 nan 0.000 0.545 153 S N -0.494 115.188 115.700 -0.029 0.000 2.446 153 S HA 0.065 4.544 4.470 0.016 0.000 0.225 153 S C 1.976 176.528 174.600 -0.081 0.000 1.016 153 S CA 0.785 58.960 58.200 -0.042 0.000 0.943 153 S CB -0.051 63.142 63.200 -0.012 0.000 0.786 153 S HN 0.535 nan 8.310 nan 0.000 0.508 154 G N 1.249 109.949 108.800 -0.166 0.000 2.166 154 G HA2 -0.283 3.686 3.960 0.016 0.000 0.260 154 G HA3 -0.283 3.686 3.960 0.016 0.000 0.260 154 G C 0.297 175.137 174.900 -0.100 0.000 0.986 154 G CA 0.485 45.472 45.100 -0.188 0.000 0.683 154 G HN 1.649 nan 8.290 nan 0.000 0.527 155 V N -1.986 117.916 119.914 -0.020 0.000 3.096 155 V HA 0.643 4.772 4.120 0.016 0.000 0.306 155 V C -1.013 175.203 176.094 0.203 0.000 1.088 155 V CA -1.702 60.649 62.300 0.085 0.000 1.129 155 V CB 0.560 32.444 31.823 0.101 0.000 1.014 155 V HN 0.110 nan 8.190 nan 0.000 0.486 156 P HA 0.151 nan 4.420 nan 0.000 0.270 156 P C 0.671 178.166 177.300 0.326 0.000 1.223 156 P CA -0.356 62.890 63.100 0.244 0.000 0.785 156 P CB 0.362 32.155 31.700 0.154 0.000 0.923 157 K N 2.465 123.039 120.400 0.291 0.000 2.209 157 K HA -0.187 4.142 4.320 0.016 0.000 0.204 157 K C 0.855 177.447 176.600 -0.013 0.000 1.048 157 K CA 1.788 58.076 56.287 0.001 0.000 0.940 157 K CB -0.642 31.777 32.500 -0.134 0.000 0.729 157 K HN 0.402 nan 8.250 nan 0.000 0.451 158 N N 0.966 119.710 118.700 0.073 0.000 2.521 158 N HA -0.071 4.678 4.740 0.016 0.000 0.188 158 N C 0.461 176.103 175.510 0.219 0.000 1.146 158 N CA 0.435 53.553 53.050 0.114 0.000 0.893 158 N CB 0.273 38.825 38.487 0.108 0.000 0.975 158 N HN 0.162 nan 8.380 nan 0.000 0.451 159 K N 0.305 120.813 120.400 0.180 0.000 2.387 159 K HA 0.326 4.655 4.320 0.016 0.000 0.203 159 K C -0.148 176.365 176.600 -0.144 0.000 1.030 159 K CA -0.198 56.197 56.287 0.180 0.000 1.099 159 K CB 1.227 33.832 32.500 0.175 0.000 0.863 159 K HN 0.272 nan 8.250 nan 0.000 0.529 160 I N 1.207 121.706 120.570 -0.118 0.000 2.607 160 I HA 0.413 4.593 4.170 0.016 0.000 0.290 160 I C -1.457 174.602 176.117 -0.098 0.000 1.129 160 I CA -1.153 60.027 61.300 -0.200 0.000 1.042 160 I CB 1.476 39.481 38.000 0.010 0.000 1.242 160 I HN -0.009 nan 8.210 nan 0.000 0.421 161 I N 3.657 124.114 120.570 -0.188 0.000 3.095 161 I HA 0.897 5.076 4.170 0.016 0.000 0.310 161 I C -0.639 175.449 176.117 -0.048 0.000 1.196 161 I CA -0.880 60.401 61.300 -0.031 0.000 0.985 161 I CB 2.153 40.155 38.000 0.002 0.000 1.250 161 I HN 0.561 nan 8.210 nan 0.000 0.446 162 G N 2.720 111.528 108.800 0.014 0.000 2.416 162 G HA2 0.569 4.538 3.960 0.016 0.000 0.329 162 G HA3 0.569 4.538 3.960 0.016 0.000 0.329 162 G C -1.107 173.773 174.900 -0.033 0.000 1.173 162 G CA -0.795 44.289 45.100 -0.027 0.000 0.929 162 G HN 0.656 nan 8.290 nan 0.000 0.475 163 L N 2.150 123.331 121.223 -0.070 0.000 2.514 163 L HA 0.526 4.876 4.340 0.016 0.000 0.280 163 L C 0.993 177.759 176.870 -0.173 0.000 1.223 163 L CA 2.020 56.797 54.840 -0.105 0.000 0.864 163 L CB 0.876 42.858 42.059 -0.128 0.000 1.118 163 L HN 0.842 nan 8.230 nan 0.000 0.494 164 G N 2.348 111.051 108.800 -0.163 0.000 3.468 164 G HA2 0.065 4.035 3.960 0.016 0.000 0.116 164 G HA3 0.065 4.035 3.960 0.016 0.000 0.116 164 G C 0.791 175.660 174.900 -0.051 0.000 1.119 164 G CA 0.177 45.181 45.100 -0.161 0.000 1.377 164 G HN 0.916 nan 8.290 nan 0.000 0.601 165 G N 0.770 109.562 108.800 -0.015 0.000 2.448 165 G HA2 0.036 4.005 3.960 0.016 0.000 0.219 165 G HA3 0.036 4.005 3.960 0.016 0.000 0.219 165 G C 1.711 176.609 174.900 -0.004 0.000 1.127 165 G CA 2.074 47.173 45.100 -0.002 0.000 0.766 165 G HN 0.643 nan 8.290 nan 0.000 0.552 166 V N 0.545 120.453 119.914 -0.009 0.000 2.343 166 V HA -0.123 4.007 4.120 0.016 0.000 0.247 166 V C 2.617 178.702 176.094 -0.014 0.000 1.051 166 V CA 1.630 63.927 62.300 -0.006 0.000 1.036 166 V CB -0.407 31.416 31.823 0.000 0.000 0.654 166 V HN 0.379 nan 8.190 nan 0.000 0.451 167 L N 0.218 121.425 121.223 -0.026 0.000 2.044 167 L HA -0.085 4.265 4.340 0.016 0.000 0.205 167 L C 2.123 178.995 176.870 0.004 0.000 1.075 167 L CA 2.003 56.829 54.840 -0.024 0.000 0.747 167 L CB -0.902 41.129 42.059 -0.047 0.000 0.903 167 L HN 0.259 nan 8.230 nan 0.000 0.435 168 D N -0.650 119.771 120.400 0.034 0.000 2.097 168 D HA -0.181 4.468 4.640 0.016 0.000 0.195 168 D C 2.134 178.442 176.300 0.013 0.000 0.989 168 D CA 2.138 56.170 54.000 0.053 0.000 0.827 168 D CB -0.381 40.467 40.800 0.080 0.000 0.966 168 D HN 0.567 nan 8.370 nan 0.000 0.456 169 T N -0.825 113.729 114.554 0.001 0.000 2.915 169 T HA -0.139 4.220 4.350 0.016 0.000 0.269 169 T C 2.064 176.761 174.700 -0.005 0.000 1.071 169 T CA 1.666 63.764 62.100 -0.003 0.000 1.132 169 T CB -0.330 68.538 68.868 -0.000 0.000 0.878 169 T HN 0.109 nan 8.240 nan 0.000 0.479 170 S N 1.764 117.453 115.700 -0.017 0.000 2.382 170 S HA -0.156 4.323 4.470 0.016 0.000 0.228 170 S C 2.215 176.769 174.600 -0.076 0.000 1.027 170 S CA 0.782 58.962 58.200 -0.034 0.000 0.991 170 S CB -0.420 62.752 63.200 -0.047 0.000 0.823 170 S HN 0.467 nan 8.310 nan 0.000 0.469 171 R N 0.843 121.279 120.500 -0.108 0.000 2.070 171 R HA 0.177 4.527 4.340 0.016 0.000 0.233 171 R C 2.382 178.552 176.300 -0.217 0.000 1.137 171 R CA 1.301 57.245 56.100 -0.262 0.000 0.945 171 R CB -1.215 29.045 30.300 -0.067 0.000 0.845 171 R HN 0.456 nan 8.270 nan 0.000 0.430 172 L N 1.333 122.566 121.223 0.017 0.000 1.989 172 L HA -0.191 4.158 4.340 0.016 0.000 0.211 172 L C 1.536 178.456 176.870 0.084 0.000 1.071 172 L CA 1.948 56.864 54.840 0.126 0.000 0.749 172 L CB -0.461 41.649 42.059 0.085 0.000 0.890 172 L HN 0.043 nan 8.230 nan 0.000 0.431 173 K N -1.673 118.745 120.400 0.031 0.000 2.044 173 K HA -0.267 4.062 4.320 0.016 0.000 0.210 173 K C 2.158 178.754 176.600 -0.007 0.000 1.049 173 K CA 2.188 58.485 56.287 0.017 0.000 0.927 173 K CB -0.634 31.876 32.500 0.017 0.000 0.713 173 K HN 0.373 nan 8.250 nan 0.000 0.443 174 Y N 0.421 120.630 120.300 -0.152 0.000 2.114 174 Y HA -0.284 4.280 4.550 0.022 0.000 0.284 174 Y C 1.931 177.770 175.900 -0.102 0.000 1.143 174 Y CA 1.570 59.561 58.100 -0.182 0.000 1.135 174 Y CB -0.398 37.877 38.460 -0.309 0.000 0.980 174 Y HN 0.092 nan 8.280 nan 0.000 0.499 175 Y N -0.601 119.741 120.300 0.070 0.000 2.224 175 Y HA -0.255 4.303 4.550 0.013 0.000 0.289 175 Y C 2.473 178.328 175.900 -0.076 0.000 1.146 175 Y CA 1.133 59.233 58.100 0.001 0.000 1.182 175 Y CB -0.343 38.167 38.460 0.084 0.000 0.983 175 Y HN 0.099 nan 8.280 nan 0.000 0.524 176 I N -0.112 120.516 120.570 0.097 0.000 2.163 176 I HA -0.355 3.824 4.170 0.016 0.000 0.243 176 I C 2.646 178.704 176.117 -0.099 0.000 1.085 176 I CA 1.743 63.043 61.300 0.000 0.000 1.347 176 I CB -0.570 37.434 38.000 0.007 0.000 1.044 176 I HN 0.267 nan 8.210 nan 0.000 0.408 177 S N 0.335 115.942 115.700 -0.155 0.000 2.382 177 S HA -0.224 4.256 4.470 0.016 0.000 0.228 177 S C 1.966 176.430 174.600 -0.226 0.000 1.027 177 S CA 0.889 58.968 58.200 -0.203 0.000 0.991 177 S CB -0.335 62.730 63.200 -0.224 0.000 0.823 177 S HN 0.390 nan 8.310 nan 0.000 0.469 178 Q N 1.370 120.993 119.800 -0.295 0.000 2.119 178 Q HA 0.076 4.425 4.340 0.016 0.000 0.201 178 Q C 2.140 178.077 176.000 -0.105 0.000 0.972 178 Q CA 1.580 57.244 55.803 -0.232 0.000 0.847 178 Q CB -0.543 28.032 28.738 -0.272 0.000 0.903 178 Q HN 0.652 nan 8.270 nan 0.000 0.433 179 K N 0.829 121.185 120.400 -0.073 0.000 2.097 179 K HA -0.025 4.304 4.320 0.016 0.000 0.205 179 K C 1.748 178.321 176.600 -0.043 0.000 1.050 179 K CA 0.992 57.254 56.287 -0.042 0.000 0.938 179 K CB -0.150 32.334 32.500 -0.027 0.000 0.718 179 K HN 0.169 nan 8.250 nan 0.000 0.442 180 L N 0.135 121.312 121.223 -0.077 0.000 2.567 180 L HA 0.142 4.491 4.340 0.016 0.000 0.225 180 L C 0.125 176.968 176.870 -0.045 0.000 1.119 180 L CA -0.053 54.746 54.840 -0.069 0.000 0.871 180 L CB -0.238 41.703 42.059 -0.195 0.000 1.036 180 L HN 0.316 nan 8.230 nan 0.000 0.459 181 N N 1.058 119.721 118.700 -0.061 0.000 2.756 181 N HA -0.137 4.613 4.740 0.016 0.000 0.248 181 N C -0.465 175.021 175.510 -0.041 0.000 1.062 181 N CA 0.831 53.854 53.050 -0.046 0.000 0.696 181 N CB -0.721 37.758 38.487 -0.014 0.000 0.946 181 N HN 0.277 nan 8.380 nan 0.000 0.548 182 V N -3.372 116.500 119.914 -0.070 0.000 3.113 182 V HA 0.552 4.682 4.120 0.016 0.000 0.316 182 V C 1.166 177.224 176.094 -0.061 0.000 1.125 182 V CA -1.158 61.110 62.300 -0.054 0.000 1.026 182 V CB 1.936 33.719 31.823 -0.068 0.000 1.080 182 V HN 0.250 nan 8.190 nan 0.000 0.444 183 C N 3.532 122.812 119.300 -0.032 0.000 2.596 183 C HA 0.263 4.732 4.460 0.016 0.000 0.414 183 C C -0.415 174.556 174.990 -0.031 0.000 1.396 183 C CA 0.002 59.009 59.018 -0.020 0.000 1.698 183 C CB 0.189 27.928 27.740 -0.002 0.000 2.572 183 C HN 0.911 nan 8.230 nan 0.000 0.604 184 P HA -0.145 nan 4.420 nan 0.000 0.216 184 P C 1.686 178.991 177.300 0.008 0.000 1.153 184 P CA 1.557 64.653 63.100 -0.006 0.000 0.858 184 P CB -0.084 31.690 31.700 0.123 0.000 0.789 185 R N -0.507 120.004 120.500 0.020 0.000 2.241 185 R HA -0.111 4.239 4.340 0.016 0.000 0.224 185 R C 1.032 177.337 176.300 0.007 0.000 1.101 185 R CA 1.040 57.150 56.100 0.016 0.000 0.995 185 R CB -0.468 29.844 30.300 0.020 0.000 0.870 185 R HN 0.158 nan 8.270 nan 0.000 0.463 186 D N -0.198 120.200 120.400 -0.003 0.000 2.371 186 D HA -0.031 4.618 4.640 0.016 0.000 0.221 186 D C -0.054 176.231 176.300 -0.024 0.000 0.986 186 D CA 0.527 54.522 54.000 -0.007 0.000 0.899 186 D CB 0.271 41.066 40.800 -0.008 0.000 0.902 186 D HN -0.039 nan 8.370 nan 0.000 0.530 187 V N 1.365 121.260 119.914 -0.033 0.000 2.406 187 V HA 0.166 4.296 4.120 0.016 0.000 0.272 187 V C 0.275 176.370 176.094 0.001 0.000 1.043 187 V CA -0.665 61.613 62.300 -0.037 0.000 0.915 187 V CB 1.144 32.933 31.823 -0.056 0.000 0.988 187 V HN -0.055 nan 8.190 nan 0.000 0.466 188 N N 2.435 121.146 118.700 0.019 0.000 2.361 188 N HA 0.810 5.559 4.740 0.016 0.000 0.302 188 N C -0.686 174.862 175.510 0.063 0.000 1.074 188 N CA -0.251 52.824 53.050 0.042 0.000 0.850 188 N CB 1.627 40.147 38.487 0.054 0.000 1.228 188 N HN 0.896 nan 8.380 nan 0.000 0.491 189 A N 2.291 125.149 122.820 0.064 0.000 2.604 189 A HA 0.603 4.932 4.320 0.016 0.000 0.295 189 A C -1.890 175.720 177.584 0.044 0.000 1.067 189 A CA -0.525 51.555 52.037 0.073 0.000 0.683 189 A CB 1.019 20.053 19.000 0.057 0.000 1.281 189 A HN 0.549 nan 8.150 nan 0.000 0.407 190 L N 1.450 122.690 121.223 0.029 0.000 2.385 190 L HA 0.665 5.014 4.340 0.016 0.000 0.273 190 L C -0.991 175.842 176.870 -0.062 0.000 0.990 190 L CA -0.223 54.598 54.840 -0.032 0.000 0.821 190 L CB 1.946 43.940 42.059 -0.109 0.000 1.279 190 L HN 0.617 nan 8.230 nan 0.000 0.412 191 I N 4.179 124.710 120.570 -0.064 0.000 2.447 191 I HA 0.551 4.730 4.170 0.016 0.000 0.287 191 I C -0.258 175.813 176.117 -0.076 0.000 1.023 191 I CA -0.771 60.477 61.300 -0.086 0.000 1.083 191 I CB 1.975 39.926 38.000 -0.082 0.000 1.245 191 I HN 0.371 nan 8.210 nan 0.000 0.434 192 V N 2.248 122.103 119.914 -0.099 0.000 3.145 192 V HA 1.003 5.132 4.120 0.016 0.000 0.311 192 V C 0.655 176.561 176.094 -0.314 0.000 1.238 192 V CA 0.361 62.594 62.300 -0.112 0.000 1.066 192 V CB 1.116 32.942 31.823 0.005 0.000 1.144 192 V HN 0.954 nan 8.190 nan 0.000 0.465 193 G N 0.093 108.516 108.800 -0.628 0.000 4.526 193 G HA2 0.190 4.160 3.960 0.016 0.000 0.217 193 G HA3 0.190 4.160 3.960 0.016 0.000 0.217 193 G C 0.432 174.973 174.900 -0.599 0.000 1.428 193 G CA 0.585 44.962 45.100 -1.205 0.000 0.928 193 G HN 2.639 nan 8.290 nan 0.000 0.639 194 A N -1.109 121.504 122.820 -0.346 0.000 2.604 194 A HA 0.667 4.996 4.320 0.016 0.000 0.295 194 A C -0.888 176.652 177.584 -0.074 0.000 1.067 194 A CA 0.575 52.506 52.037 -0.176 0.000 0.683 194 A CB 1.098 19.989 19.000 -0.180 0.000 1.281 194 A HN 1.785 nan 8.150 nan 0.000 0.407 195 H N 0.173 119.185 119.070 -0.097 0.000 2.580 195 H HA 0.613 5.178 4.556 0.015 0.000 0.322 195 H C 0.628 175.926 175.328 -0.050 0.000 1.082 195 H CA 1.465 57.475 56.048 -0.063 0.000 1.383 195 H CB 0.915 30.655 29.762 -0.037 0.000 1.450 195 H HN 1.967 nan 8.280 nan 0.000 0.505 196 G N 3.636 112.140 108.800 -0.493 0.000 2.316 196 G HA2 -0.223 3.746 3.960 0.016 0.000 0.349 196 G HA3 -0.223 3.746 3.960 0.016 0.000 0.349 196 G C 0.093 174.873 174.900 -0.200 0.000 1.274 196 G CA -0.249 44.650 45.100 -0.334 0.000 1.018 196 G HN 0.566 nan 8.290 nan 0.000 0.486 197 N N -0.178 118.449 118.700 -0.121 0.000 2.453 197 N HA -0.035 4.714 4.740 0.016 0.000 0.183 197 N C 1.642 177.107 175.510 -0.075 0.000 1.041 197 N CA 1.070 54.074 53.050 -0.077 0.000 0.900 197 N CB -0.023 38.440 38.487 -0.041 0.000 0.961 197 N HN 0.495 nan 8.380 nan 0.000 0.443 198 K N 0.831 121.175 120.400 -0.093 0.000 2.437 198 K HA 0.163 4.492 4.320 0.016 0.000 0.198 198 K C 0.416 176.940 176.600 -0.126 0.000 1.024 198 K CA -0.245 55.984 56.287 -0.096 0.000 1.148 198 K CB 0.009 32.451 32.500 -0.098 0.000 0.860 198 K HN 0.315 nan 8.250 nan 0.000 0.515 199 M N -0.404 119.119 119.600 -0.128 0.000 2.251 199 M HA 0.061 4.550 4.480 0.016 0.000 0.343 199 M C -0.281 175.936 176.300 -0.137 0.000 1.245 199 M CA 0.101 55.317 55.300 -0.140 0.000 1.061 199 M CB 0.587 33.119 32.600 -0.114 0.000 1.723 199 M HN -0.321 nan 8.290 nan 0.000 0.449 200 V N 5.675 125.497 119.914 -0.153 0.000 2.353 200 V HA 0.214 4.344 4.120 0.016 0.000 0.264 200 V C -0.036 175.976 176.094 -0.137 0.000 1.049 200 V CA -0.486 61.744 62.300 -0.117 0.000 0.896 200 V CB 0.205 31.979 31.823 -0.082 0.000 1.025 200 V HN 0.703 nan 8.190 nan 0.000 0.475 201 L N 6.562 127.660 121.223 -0.209 0.000 2.283 201 L HA 0.334 4.683 4.340 0.016 0.000 0.287 201 L C 0.130 176.857 176.870 -0.238 0.000 1.073 201 L CA 0.407 55.011 54.840 -0.393 0.000 0.822 201 L CB 0.651 42.156 42.059 -0.923 0.000 1.186 201 L HN 0.492 nan 8.230 nan 0.000 0.436 202 L N 4.802 125.971 121.223 -0.090 0.000 2.358 202 L HA 0.213 4.562 4.340 0.016 0.000 0.274 202 L C 1.588 178.598 176.870 0.234 0.000 1.136 202 L CA -0.253 54.657 54.840 0.117 0.000 0.970 202 L CB 0.266 42.419 42.059 0.156 0.000 1.314 202 L HN 0.657 nan 8.230 nan 0.000 0.427 203 K N 2.149 122.731 120.400 0.304 0.000 2.113 203 K HA -0.234 4.095 4.320 0.016 0.000 0.208 203 K C 2.081 178.828 176.600 0.246 0.000 1.047 203 K CA 1.625 58.153 56.287 0.401 0.000 0.928 203 K CB 0.066 32.816 32.500 0.418 0.000 0.716 203 K HN 0.453 nan 8.250 nan 0.000 0.446 204 R N -0.743 119.873 120.500 0.194 0.000 2.193 204 R HA -0.141 4.208 4.340 0.016 0.000 0.229 204 R C 0.739 177.010 176.300 -0.048 0.000 1.110 204 R CA 1.388 57.515 56.100 0.046 0.000 0.988 204 R CB -0.031 30.254 30.300 -0.025 0.000 0.871 204 R HN 0.303 nan 8.270 nan 0.000 0.458 205 Y N -0.124 120.230 120.300 0.089 0.000 2.571 205 Y HA 0.298 4.856 4.550 0.015 0.000 0.275 205 Y C -0.102 175.842 175.900 0.073 0.000 1.179 205 Y CA -0.398 57.747 58.100 0.074 0.000 1.242 205 Y CB 0.488 38.987 38.460 0.065 0.000 1.126 205 Y HN -0.071 nan 8.280 nan 0.000 0.524 206 I N 1.136 121.820 120.570 0.191 0.000 2.365 206 I HA 0.273 4.452 4.170 0.016 0.000 0.291 206 I C 0.288 176.468 176.117 0.105 0.000 1.004 206 I CA -0.410 60.978 61.300 0.147 0.000 1.311 206 I CB 1.245 39.342 38.000 0.160 0.000 1.401 206 I HN 0.054 nan 8.210 nan 0.000 0.491 207 T N 1.875 116.477 114.554 0.079 0.000 2.916 207 T HA 0.638 4.998 4.350 0.016 0.000 0.292 207 T C 0.049 174.751 174.700 0.003 0.000 1.055 207 T CA -0.615 61.525 62.100 0.067 0.000 1.009 207 T CB 2.408 71.325 68.868 0.080 0.000 1.118 207 T HN 0.246 nan 8.240 nan 0.000 0.497 208 V N -0.135 119.775 119.914 -0.006 0.000 3.294 208 V HA 0.248 4.378 4.120 0.016 0.000 0.255 208 V C -1.620 174.494 176.094 0.034 0.000 1.528 208 V CA -0.412 61.807 62.300 -0.135 0.000 1.086 208 V CB -0.655 30.773 31.823 -0.658 0.000 0.906 208 V HN 0.663 nan 8.190 nan 0.000 0.433 209 P HA -0.011 nan 4.420 nan 0.000 0.314 209 P C 0.836 178.279 177.300 0.238 0.000 1.376 209 P CA 0.456 63.639 63.100 0.138 0.000 0.821 209 P CB 0.081 31.825 31.700 0.074 0.000 1.691 210 Q N -1.027 118.858 119.800 0.142 0.000 1.931 210 Q HA -0.366 3.983 4.340 0.016 0.000 0.157 210 Q C 1.586 177.634 176.000 0.080 0.000 2.289 210 Q CA 2.742 58.599 55.803 0.090 0.000 1.078 210 Q CB -1.938 26.830 28.738 0.049 0.000 1.101 210 Q HN 0.605 nan 8.270 nan 0.000 0.694 211 E N -1.507 118.738 120.200 0.074 0.000 2.118 211 E HA -0.163 4.196 4.350 0.016 0.000 0.195 211 E C 1.650 178.175 176.600 -0.125 0.000 0.992 211 E CA 1.431 57.792 56.400 -0.064 0.000 0.804 211 E CB -0.278 29.322 29.700 -0.167 0.000 0.741 211 E HN 0.524 nan 8.360 nan 0.000 0.458 212 F N 0.432 120.383 119.950 0.000 0.000 2.293 212 F HA -0.012 4.515 4.527 0.001 0.000 0.297 212 F C 2.146 177.942 175.800 -0.006 0.000 1.089 212 F CA 0.525 58.524 58.000 -0.001 0.000 1.377 212 F CB -0.184 38.817 39.000 0.002 0.000 1.051 212 F HN -0.058 nan 8.300 nan 0.000 0.511 213 I N 0.172 120.839 120.570 0.162 0.000 2.163 213 I HA -0.312 3.867 4.170 0.016 0.000 0.240 213 I C 1.994 178.131 176.117 0.035 0.000 1.081 213 I CA 1.138 62.483 61.300 0.076 0.000 1.353 213 I CB -0.565 37.466 38.000 0.052 0.000 1.054 213 I HN 0.068 nan 8.210 nan 0.000 0.407 214 N N 1.068 119.779 118.700 0.017 0.000 2.192 214 N HA -0.193 4.556 4.740 0.016 0.000 0.188 214 N C 1.283 176.781 175.510 -0.020 0.000 1.013 214 N CA 1.233 54.278 53.050 -0.008 0.000 0.863 214 N CB -0.586 37.887 38.487 -0.023 0.000 0.990 214 N HN 0.361 nan 8.380 nan 0.000 0.430 215 N N 0.892 119.575 118.700 -0.028 0.000 2.336 215 N HA 0.048 4.797 4.740 0.016 0.000 0.189 215 N C -0.348 175.159 175.510 -0.004 0.000 1.113 215 N CA 0.124 53.151 53.050 -0.038 0.000 0.858 215 N CB 0.398 38.830 38.487 -0.091 0.000 0.970 215 N HN 0.256 nan 8.380 nan 0.000 0.471 219 I N 1.533 122.145 120.570 0.070 0.000 2.842 219 I HA 0.301 4.480 4.170 0.016 0.000 0.297 219 I C -1.163 174.965 176.117 0.019 0.000 1.380 219 I CA -0.441 60.879 61.300 0.034 0.000 1.018 219 I CB 2.248 40.264 38.000 0.026 0.000 1.311 219 I HN 0.158 nan 8.210 nan 0.000 0.439 220 T N 0.867 115.417 114.554 -0.007 0.000 2.944 220 T HA 0.341 4.700 4.350 0.016 0.000 0.284 220 T C 0.586 175.259 174.700 -0.046 0.000 1.010 220 T CA -0.544 61.544 62.100 -0.019 0.000 1.025 220 T CB 1.495 70.350 68.868 -0.021 0.000 1.079 220 T HN 0.568 nan 8.240 nan 0.000 0.516 221 D N 0.710 121.081 120.400 -0.049 0.000 2.182 221 D HA -0.101 4.548 4.640 0.016 0.000 0.201 221 D C 1.787 178.022 176.300 -0.109 0.000 0.986 221 D CA 1.476 55.428 54.000 -0.080 0.000 0.847 221 D CB 0.077 40.845 40.800 -0.054 0.000 0.942 221 D HN 0.732 nan 8.370 nan 0.000 0.467 222 E N 1.011 121.165 120.200 -0.077 0.000 2.046 222 E HA -0.032 4.327 4.350 0.016 0.000 0.190 222 E C 0.955 177.503 176.600 -0.088 0.000 0.982 222 E CA 0.425 56.780 56.400 -0.074 0.000 0.800 222 E CB -0.095 29.577 29.700 -0.046 0.000 0.756 222 E HN 0.383 nan 8.360 nan 0.000 0.449 226 E N 1.456 121.409 120.200 -0.412 0.000 2.077 226 E HA -0.117 4.242 4.350 0.016 0.000 0.193 226 E C 2.139 178.679 176.600 -0.101 0.000 0.989 226 E CA 1.737 57.958 56.400 -0.298 0.000 0.800 226 E CB -0.403 29.206 29.700 -0.153 0.000 0.746 226 E HN 0.658 nan 8.360 nan 0.000 0.452 227 G N 0.921 109.670 108.800 -0.085 0.000 2.408 227 G HA2 -0.193 3.777 3.960 0.016 0.000 0.217 227 G HA3 -0.193 3.777 3.960 0.016 0.000 0.217 227 G C 1.760 176.648 174.900 -0.019 0.000 1.150 227 G CA 0.426 45.501 45.100 -0.042 0.000 0.776 227 G HN 0.197 nan 8.290 nan 0.000 0.542 228 I N 0.001 120.567 120.570 -0.007 0.000 2.252 228 I HA -0.089 4.091 4.170 0.016 0.000 0.245 228 I C 2.400 178.696 176.117 0.299 0.000 1.102 228 I CA 0.550 61.906 61.300 0.093 0.000 1.385 228 I CB -0.225 37.859 38.000 0.141 0.000 1.064 228 I HN 0.008 nan 8.210 nan 0.000 0.414 229 F N 1.466 121.437 119.950 0.036 0.000 2.065 229 F HA -0.270 4.266 4.527 0.014 0.000 0.298 229 F C 2.413 178.231 175.800 0.029 0.000 1.112 229 F CA 1.274 59.300 58.000 0.043 0.000 1.212 229 F CB -1.334 37.687 39.000 0.035 0.000 0.975 229 F HN 0.162 nan 8.300 nan 0.000 0.476 230 D N -0.379 120.149 120.400 0.213 0.000 2.123 230 D HA -0.184 4.465 4.640 0.016 0.000 0.196 230 D C 2.429 178.767 176.300 0.062 0.000 0.992 230 D CA 1.107 55.167 54.000 0.100 0.000 0.833 230 D CB -0.485 40.347 40.800 0.054 0.000 0.954 230 D HN 0.202 nan 8.370 nan 0.000 0.455 231 R N 0.155 120.672 120.500 0.028 0.000 2.081 231 R HA -0.107 4.243 4.340 0.016 0.000 0.235 231 R C 2.082 178.438 176.300 0.093 0.000 1.131 231 R CA 1.567 57.639 56.100 -0.046 0.000 0.960 231 R CB -0.155 29.954 30.300 -0.317 0.000 0.856 231 R HN 0.111 nan 8.270 nan 0.000 0.436 232 T N 0.349 115.018 114.554 0.192 0.000 2.674 232 T HA -0.107 4.252 4.350 0.016 0.000 0.265 232 T C 1.855 176.623 174.700 0.113 0.000 1.039 232 T CA 1.539 63.779 62.100 0.233 0.000 1.150 232 T CB -0.208 68.778 68.868 0.197 0.000 0.864 232 T HN 0.039 nan 8.240 nan 0.000 0.427 233 V N 2.087 122.040 119.914 0.064 0.000 2.380 233 V HA -0.191 3.939 4.120 0.016 0.000 0.251 233 V C 1.545 177.650 176.094 0.018 0.000 1.063 233 V CA 1.784 64.094 62.300 0.016 0.000 1.055 233 V CB -0.747 31.080 31.823 0.007 0.000 0.657 233 V HN 0.524 nan 8.190 nan 0.000 0.455 234 N N -1.173 117.550 118.700 0.039 0.000 2.251 234 N HA 0.041 4.790 4.740 0.016 0.000 0.217 234 N C 1.359 176.893 175.510 0.041 0.000 1.124 234 N CA 0.255 53.322 53.050 0.030 0.000 0.843 234 N CB 0.379 38.878 38.487 0.021 0.000 1.024 234 N HN 0.290 nan 8.380 nan 0.000 0.501 235 T N 0.256 114.853 114.554 0.072 0.000 2.708 235 T HA -0.176 4.184 4.350 0.016 0.000 0.266 235 T C 2.150 176.883 174.700 0.055 0.000 1.037 235 T CA 1.483 63.640 62.100 0.095 0.000 1.146 235 T CB -0.251 68.711 68.868 0.158 0.000 0.865 235 T HN 0.387 nan 8.240 nan 0.000 0.435 236 A N 1.360 124.206 122.820 0.043 0.000 1.892 236 A HA -0.090 4.240 4.320 0.016 0.000 0.218 236 A C 2.237 179.826 177.584 0.008 0.000 1.188 236 A CA 1.495 53.549 52.037 0.029 0.000 0.631 236 A CB -0.969 18.053 19.000 0.038 0.000 0.822 236 A HN 0.386 nan 8.150 nan 0.000 0.447 237 L N 0.128 121.355 121.223 0.006 0.000 1.989 237 L HA -0.210 4.139 4.340 0.016 0.000 0.211 237 L C 2.352 179.218 176.870 -0.007 0.000 1.071 237 L CA 2.727 57.563 54.840 -0.007 0.000 0.749 237 L CB -0.967 41.094 42.059 0.004 0.000 0.890 237 L HN 0.653 nan 8.230 nan 0.000 0.431 238 E N -0.503 119.701 120.200 0.006 0.000 2.065 238 E HA -0.285 4.074 4.350 0.016 0.000 0.201 238 E C 2.253 178.854 176.600 0.001 0.000 1.016 238 E CA 2.295 58.698 56.400 0.005 0.000 0.818 238 E CB -0.287 29.423 29.700 0.017 0.000 0.749 238 E HN 0.611 nan 8.360 nan 0.000 0.453 239 I N 0.248 120.820 120.570 0.004 0.000 2.179 239 I HA -0.267 3.912 4.170 0.016 0.000 0.242 239 I C 2.465 178.572 176.117 -0.016 0.000 1.088 239 I CA 0.728 62.023 61.300 -0.009 0.000 1.357 239 I CB -0.217 37.772 38.000 -0.019 0.000 1.051 239 I HN 0.076 nan 8.210 nan 0.000 0.409 240 V N 1.302 121.204 119.914 -0.020 0.000 2.287 240 V HA -0.305 3.825 4.120 0.016 0.000 0.248 240 V C 2.129 178.202 176.094 -0.035 0.000 1.053 240 V CA 2.074 64.354 62.300 -0.034 0.000 1.027 240 V CB -0.892 30.894 31.823 -0.062 0.000 0.646 240 V HN 0.466 nan 8.190 nan 0.000 0.447 241 N N 0.146 118.828 118.700 -0.031 0.000 2.258 241 N HA -0.141 4.608 4.740 0.016 0.000 0.187 241 N C 1.375 176.874 175.510 -0.018 0.000 1.012 241 N CA 1.203 54.238 53.050 -0.025 0.000 0.870 241 N CB -0.405 38.070 38.487 -0.019 0.000 0.977 241 N HN 0.428 nan 8.380 nan 0.000 0.434 242 L N 0.576 121.790 121.223 -0.015 0.000 2.629 242 L HA 0.203 4.552 4.340 0.016 0.000 0.230 242 L C 0.085 176.949 176.870 -0.011 0.000 1.151 242 L CA -0.026 54.807 54.840 -0.011 0.000 0.924 242 L CB -0.201 41.852 42.059 -0.010 0.000 1.137 242 L HN 0.102 nan 8.230 nan 0.000 0.457 243 L N -1.012 120.204 121.223 -0.013 0.000 3.730 243 L HA -0.291 4.058 4.340 0.016 0.000 0.410 243 L C 0.269 177.141 176.870 0.003 0.000 1.234 243 L CA 0.336 55.171 54.840 -0.008 0.000 0.911 243 L CB -2.611 39.444 42.059 -0.007 0.000 1.942 243 L HN 0.403 nan 8.230 nan 0.000 0.860 244 A N -1.363 121.459 122.820 0.004 0.000 4.504 244 A HA 0.918 5.247 4.320 0.016 0.000 0.202 244 A C 0.024 177.622 177.584 0.023 0.000 0.770 244 A CA 0.212 52.264 52.037 0.024 0.000 0.714 244 A CB 1.932 20.924 19.000 -0.012 0.000 1.741 244 A HN 0.520 nan 8.150 nan 0.000 0.888 245 S N 0.865 116.575 115.700 0.017 0.000 2.717 245 S HA 0.176 4.655 4.470 0.016 0.000 0.304 245 S C -3.204 171.390 174.600 -0.011 0.000 0.495 245 S CA -0.615 57.629 58.200 0.074 0.000 0.607 245 S CB 0.165 63.483 63.200 0.197 0.000 0.949 245 S HN 0.601 nan 8.310 nan 0.000 0.615 246 P HA 0.235 nan 4.420 nan 0.000 0.263 246 P C -0.106 177.217 177.300 0.038 0.000 1.247 246 P CA 0.090 63.153 63.100 -0.062 0.000 0.876 246 P CB -0.692 31.006 31.700 -0.004 0.000 0.928 247 Y N 0.487 120.773 120.300 -0.022 0.000 2.435 247 Y HA 0.194 4.754 4.550 0.017 0.000 0.270 247 Y C 1.512 177.393 175.900 -0.030 0.000 1.093 247 Y CA -0.330 57.756 58.100 -0.025 0.000 1.226 247 Y CB -0.617 37.828 38.460 -0.025 0.000 1.289 247 Y HN -0.078 nan 8.280 nan 0.000 0.529 248 V N 1.439 121.216 119.914 -0.228 0.000 2.283 248 V HA -0.170 3.959 4.120 0.016 0.000 0.243 248 V C 2.734 178.785 176.094 -0.072 0.000 1.039 248 V CA 2.280 64.512 62.300 -0.114 0.000 1.016 248 V CB -1.042 30.663 31.823 -0.198 0.000 0.650 248 V HN 0.540 nan 8.190 nan 0.000 0.449 249 A N 0.439 123.194 122.820 -0.108 0.000 1.898 249 A HA -0.069 4.260 4.320 0.016 0.000 0.216 249 A C 0.527 178.084 177.584 -0.045 0.000 1.181 249 A CA 1.788 53.775 52.037 -0.084 0.000 0.620 249 A CB -1.869 17.064 19.000 -0.112 0.000 0.819 249 A HN 0.526 nan 8.150 nan 0.000 0.442 250 P HA -0.191 nan 4.420 nan 0.000 0.216 250 P C 1.782 179.083 177.300 0.002 0.000 1.153 250 P CA 2.125 65.219 63.100 -0.010 0.000 0.858 250 P CB -0.126 31.583 31.700 0.015 0.000 0.789 251 A N -0.002 122.832 122.820 0.025 0.000 1.883 251 A HA -0.158 4.172 4.320 0.016 0.000 0.217 251 A C 2.364 179.956 177.584 0.013 0.000 1.186 251 A CA 2.344 54.398 52.037 0.029 0.000 0.624 251 A CB -1.684 17.347 19.000 0.052 0.000 0.822 251 A HN 0.197 nan 8.150 nan 0.000 0.444 252 A N -0.264 122.555 122.820 -0.001 0.000 1.940 252 A HA 0.110 4.439 4.320 0.016 0.000 0.219 252 A C 2.480 180.064 177.584 -0.001 0.000 1.176 252 A CA 2.255 54.288 52.037 -0.006 0.000 0.631 252 A CB -0.953 18.033 19.000 -0.023 0.000 0.814 252 A HN 1.089 nan 8.150 nan 0.000 0.446 253 A N -0.245 122.570 122.820 -0.008 0.000 1.898 253 A HA -0.011 4.318 4.320 0.016 0.000 0.216 253 A C 2.094 179.683 177.584 0.009 0.000 1.181 253 A CA 1.430 53.463 52.037 -0.006 0.000 0.620 253 A CB -0.544 18.443 19.000 -0.021 0.000 0.819 253 A HN 0.485 nan 8.150 nan 0.000 0.442 254 I N 0.026 120.601 120.570 0.009 0.000 2.252 254 I HA -0.204 3.975 4.170 0.016 0.000 0.245 254 I C 2.008 178.152 176.117 0.044 0.000 1.102 254 I CA 0.780 62.094 61.300 0.022 0.000 1.385 254 I CB -0.219 37.789 38.000 0.013 0.000 1.064 254 I HN 0.211 nan 8.210 nan 0.000 0.414 255 I N 0.695 121.287 120.570 0.036 0.000 2.394 255 I HA -0.255 3.924 4.170 0.016 0.000 0.251 255 I C 2.508 178.655 176.117 0.050 0.000 1.136 255 I CA 1.444 62.771 61.300 0.045 0.000 1.425 255 I CB -1.281 36.738 38.000 0.032 0.000 1.079 255 I HN 0.411 nan 8.210 nan 0.000 0.425 256 E N 0.923 121.147 120.200 0.039 0.000 2.077 256 E HA -0.239 4.120 4.350 0.016 0.000 0.193 256 E C 2.331 178.967 176.600 0.060 0.000 0.989 256 E CA 1.351 57.775 56.400 0.040 0.000 0.800 256 E CB 0.007 29.723 29.700 0.027 0.000 0.746 256 E HN 0.379 nan 8.360 nan 0.000 0.452 257 M N 0.401 120.047 119.600 0.076 0.000 2.067 257 M HA -0.145 4.344 4.480 0.016 0.000 0.260 257 M C 2.480 178.882 176.300 0.169 0.000 1.069 257 M CA 1.804 57.176 55.300 0.120 0.000 1.117 257 M CB -0.222 32.456 32.600 0.131 0.000 1.334 257 M HN 0.220 nan 8.290 nan 0.000 0.407 258 A N -0.226 122.696 122.820 0.171 0.000 1.902 258 A HA -0.219 4.110 4.320 0.016 0.000 0.217 258 A C 2.048 179.736 177.584 0.173 0.000 1.181 258 A CA 1.980 54.144 52.037 0.212 0.000 0.623 258 A CB -0.833 18.263 19.000 0.160 0.000 0.818 258 A HN 0.586 nan 8.150 nan 0.000 0.443 259 E N -0.413 119.851 120.200 0.107 0.000 2.106 259 E HA -0.162 4.197 4.350 0.016 0.000 0.192 259 E C 2.171 178.798 176.600 0.044 0.000 0.984 259 E CA 1.163 57.604 56.400 0.068 0.000 0.806 259 E CB -0.160 29.566 29.700 0.045 0.000 0.750 259 E HN 0.550 nan 8.360 nan 0.000 0.458 260 S N -0.701 115.029 115.700 0.049 0.000 2.383 260 S HA -0.219 4.260 4.470 0.016 0.000 0.229 260 S C 1.803 176.393 174.600 -0.016 0.000 1.030 260 S CA 1.352 59.563 58.200 0.018 0.000 1.002 260 S CB -0.450 62.768 63.200 0.030 0.000 0.829 260 S HN 0.534 nan 8.310 nan 0.000 0.467 261 Y N 1.666 121.874 120.300 -0.154 0.000 2.109 261 Y HA 0.010 4.569 4.550 0.015 0.000 0.285 261 Y C 1.982 177.784 175.900 -0.164 0.000 1.131 261 Y CA 1.801 59.731 58.100 -0.283 0.000 1.121 261 Y CB -0.586 37.543 38.460 -0.552 0.000 0.987 261 Y HN 0.227 nan 8.280 nan 0.000 0.495 262 L N 0.097 121.266 121.223 -0.090 0.000 2.131 262 L HA -0.208 4.141 4.340 0.016 0.000 0.210 262 L C 1.811 178.583 176.870 -0.163 0.000 1.092 262 L CA 1.696 56.455 54.840 -0.135 0.000 0.759 262 L CB -0.351 41.730 42.059 0.036 0.000 0.903 262 L HN 0.166 nan 8.230 nan 0.000 0.435 263 K N -0.787 119.545 120.400 -0.112 0.000 2.372 263 K HA 0.017 4.346 4.320 0.016 0.000 0.200 263 K C -0.124 176.413 176.600 -0.106 0.000 1.022 263 K CA -0.070 56.163 56.287 -0.090 0.000 1.125 263 K CB 0.269 32.742 32.500 -0.043 0.000 0.855 263 K HN -0.005 nan 8.250 nan 0.000 0.524 264 D N 1.289 121.592 120.400 -0.162 0.000 2.697 264 D HA -0.199 4.450 4.640 0.016 0.000 0.235 264 D C 0.324 176.575 176.300 -0.081 0.000 1.167 264 D CA 0.393 54.306 54.000 -0.145 0.000 0.656 264 D CB -1.113 39.600 40.800 -0.144 0.000 1.025 264 D HN 0.335 nan 8.370 nan 0.000 0.419 265 I N 0.459 120.993 120.570 -0.060 0.000 2.500 265 I HA -0.114 4.065 4.170 0.016 0.000 0.252 265 I C 1.515 177.619 176.117 -0.023 0.000 1.142 265 I CA 0.648 61.929 61.300 -0.032 0.000 1.451 265 I CB -0.261 37.729 38.000 -0.016 0.000 1.093 265 I HN 0.202 nan 8.210 nan 0.000 0.430 266 K N 1.281 121.666 120.400 -0.025 0.000 3.167 266 K HA -0.153 4.176 4.320 0.016 0.000 0.272 266 K C -0.289 176.312 176.600 0.002 0.000 1.137 266 K CA 0.453 56.733 56.287 -0.012 0.000 0.800 266 K CB -1.715 30.776 32.500 -0.014 0.000 1.253 266 K HN 0.395 nan 8.250 nan 0.000 0.497 267 K N 0.873 121.278 120.400 0.008 0.000 2.414 267 K HA 0.152 4.481 4.320 0.016 0.000 0.272 267 K C 0.462 177.076 176.600 0.025 0.000 0.993 267 K CA -0.140 56.158 56.287 0.017 0.000 0.964 267 K CB 0.843 33.356 32.500 0.021 0.000 0.925 267 K HN -0.063 nan 8.250 nan 0.000 0.487 268 V N 5.222 125.152 119.914 0.027 0.000 2.385 268 V HA 0.247 4.376 4.120 0.016 0.000 0.269 268 V C -0.076 176.038 176.094 0.033 0.000 1.043 268 V CA -0.338 61.981 62.300 0.031 0.000 0.906 268 V CB 0.027 31.869 31.823 0.031 0.000 0.995 268 V HN 0.510 nan 8.190 nan 0.000 0.467 269 L N 5.200 126.446 121.223 0.038 0.000 2.431 269 L HA 0.548 4.897 4.340 0.016 0.000 0.266 269 L C -0.584 176.309 176.870 0.039 0.000 0.978 269 L CA -0.869 53.994 54.840 0.038 0.000 0.822 269 L CB 2.518 44.606 42.059 0.048 0.000 1.310 269 L HN 0.291 nan 8.230 nan 0.000 0.409 270 V N 1.964 121.895 119.914 0.028 0.000 2.427 270 V HA 0.296 4.425 4.120 0.016 0.000 0.268 270 V C -0.085 176.024 176.094 0.025 0.000 1.046 270 V CA -0.098 62.217 62.300 0.026 0.000 0.970 270 V CB 0.516 32.344 31.823 0.010 0.000 1.001 270 V HN 0.813 nan 8.190 nan 0.000 0.476 271 C N 2.791 122.113 119.300 0.037 0.000 3.154 271 C HA 0.603 5.072 4.460 0.016 0.000 0.312 271 C C 0.463 175.482 174.990 0.048 0.000 1.349 271 C CA -0.880 58.160 59.018 0.038 0.000 1.518 271 C CB 2.023 29.797 27.740 0.057 0.000 1.934 271 C HN 0.703 nan 8.230 nan 0.000 0.462 272 S N 0.677 116.413 115.700 0.061 0.000 2.489 272 S HA 0.622 5.101 4.470 0.016 0.000 0.277 272 S C -0.337 174.370 174.600 0.178 0.000 1.230 272 S CA 0.240 58.509 58.200 0.115 0.000 1.053 272 S CB 0.274 63.550 63.200 0.127 0.000 0.955 272 S HN 0.848 nan 8.310 nan 0.000 0.488 273 T N 4.120 118.707 114.554 0.056 0.000 2.900 273 T HA 0.411 4.771 4.350 0.016 0.000 0.303 273 T C -1.092 173.101 174.700 -0.846 0.000 1.142 273 T CA -0.699 61.247 62.100 -0.257 0.000 1.007 273 T CB 0.897 69.678 68.868 -0.145 0.000 1.156 273 T HN 0.588 nan 8.240 nan 0.000 0.490 274 L N 4.498 124.771 121.223 -1.583 0.000 2.584 274 L HA 0.378 4.727 4.340 0.016 0.000 0.272 274 L C -0.725 175.837 176.870 -0.515 0.000 1.195 274 L CA 0.513 54.536 54.840 -1.362 0.000 0.920 274 L CB -0.266 41.089 42.059 -1.175 0.000 1.173 274 L HN 0.517 nan 8.230 nan 0.000 0.489 275 L N 6.211 127.272 121.223 -0.270 0.000 2.292 275 L HA 0.338 4.687 4.340 0.016 0.000 0.284 275 L C 0.378 177.226 176.870 -0.036 0.000 1.065 275 L CA -0.171 54.639 54.840 -0.050 0.000 0.806 275 L CB 0.652 42.789 42.059 0.129 0.000 1.175 275 L HN 0.651 nan 8.230 nan 0.000 0.431 276 E N 2.601 122.782 120.200 -0.033 0.000 3.582 276 E HA 0.309 4.668 4.350 0.016 0.000 0.217 276 E C 0.771 177.362 176.600 -0.015 0.000 1.092 276 E CA 0.102 56.490 56.400 -0.020 0.000 1.365 276 E CB 0.983 30.661 29.700 -0.038 0.000 1.278 276 E HN 1.011 nan 8.360 nan 0.000 0.439 277 G N 0.945 109.748 108.800 0.005 0.000 2.352 277 G HA2 -0.252 3.718 3.960 0.016 0.000 0.204 277 G HA3 -0.252 3.718 3.960 0.016 0.000 0.204 277 G C 0.286 175.152 174.900 -0.056 0.000 1.004 277 G CA -0.725 44.361 45.100 -0.024 0.000 0.648 277 G HN 0.289 nan 8.290 nan 0.000 0.491 278 Q N -0.234 119.522 119.800 -0.074 0.000 2.315 278 Q HA 0.476 4.825 4.340 0.016 0.000 0.289 278 Q C 0.630 176.555 176.000 -0.126 0.000 1.044 278 Q CA 0.672 56.334 55.803 -0.235 0.000 0.920 278 Q CB -0.127 28.438 28.738 -0.288 0.000 1.214 278 Q HN 0.715 nan 8.270 nan 0.000 0.392 279 Y N -0.103 120.087 120.300 -0.184 0.000 4.798 279 Y HA -0.290 4.269 4.550 0.015 0.000 0.237 279 Y C 1.219 177.023 175.900 -0.160 0.000 1.017 279 Y CA 1.040 58.985 58.100 -0.258 0.000 2.010 279 Y CB -1.956 36.116 38.460 -0.648 0.000 1.582 279 Y HN 0.982 nan 8.280 nan 0.000 0.621 280 G N -0.904 107.846 108.800 -0.084 0.000 2.143 280 G HA2 -0.297 3.672 3.960 0.016 0.000 0.248 280 G HA3 -0.297 3.672 3.960 0.016 0.000 0.248 280 G C -0.203 174.500 174.900 -0.328 0.000 0.991 280 G CA 0.308 45.291 45.100 -0.196 0.000 0.689 280 G HN 0.711 nan 8.290 nan 0.000 0.522 281 H N -0.193 118.933 119.070 0.093 0.000 2.524 281 H HA 0.738 5.303 4.556 0.016 0.000 0.353 281 H C -0.385 174.991 175.328 0.081 0.000 1.136 281 H CA 0.058 56.176 56.048 0.116 0.000 1.193 281 H CB 2.167 32.049 29.762 0.199 0.000 1.558 281 H HN 0.174 nan 8.280 nan 0.000 0.515 282 S N 1.855 117.667 115.700 0.186 0.000 2.661 282 S HA 0.303 4.782 4.470 0.016 0.000 0.285 282 S C -0.462 174.213 174.600 0.124 0.000 1.138 282 S CA -0.909 57.359 58.200 0.114 0.000 0.855 282 S CB 1.757 64.997 63.200 0.067 0.000 1.136 282 S HN 0.816 nan 8.310 nan 0.000 0.484 286 F N 3.682 123.624 119.950 -0.013 0.000 2.422 286 F HA 0.859 5.395 4.527 0.015 0.000 0.333 286 F C 0.822 176.597 175.800 -0.041 0.000 1.095 286 F CA -0.352 57.628 58.000 -0.034 0.000 1.038 286 F CB 1.936 40.900 39.000 -0.059 0.000 1.156 286 F HN 0.453 nan 8.300 nan 0.000 0.483 287 G N 0.532 109.395 108.800 0.105 0.000 2.704 287 G HA2 0.507 4.476 3.960 0.016 0.000 0.293 287 G HA3 0.507 4.476 3.960 0.016 0.000 0.293 287 G C -0.904 174.008 174.900 0.020 0.000 1.421 287 G CA -0.804 44.295 45.100 -0.001 0.000 0.870 287 G HN 0.863 nan 8.290 nan 0.000 0.492 288 G N -0.526 108.236 108.800 -0.064 0.000 2.378 288 G HA2 0.510 4.479 3.960 0.016 0.000 0.255 288 G HA3 0.510 4.479 3.960 0.016 0.000 0.255 288 G C -0.127 174.801 174.900 0.047 0.000 1.270 288 G CA 0.615 45.705 45.100 -0.016 0.000 0.876 288 G HN 0.841 nan 8.290 nan 0.000 0.521 289 T N 3.279 117.889 114.554 0.093 0.000 2.885 289 T HA 0.575 4.935 4.350 0.016 0.000 0.322 289 T C -2.907 171.850 174.700 0.094 0.000 1.387 289 T CA -1.048 61.142 62.100 0.150 0.000 1.041 289 T CB 2.257 71.313 68.868 0.313 0.000 1.287 289 T HN 0.307 nan 8.240 nan 0.000 0.491 290 P HA 0.331 nan 4.420 nan 0.000 0.268 290 P C -0.769 176.563 177.300 0.053 0.000 1.205 290 P CA -0.276 62.853 63.100 0.049 0.000 0.771 290 P CB 0.389 32.108 31.700 0.031 0.000 0.858 291 L N 0.606 121.857 121.223 0.048 0.000 2.479 291 L HA 0.628 4.977 4.340 0.016 0.000 0.255 291 L C -1.441 175.455 176.870 0.044 0.000 1.026 291 L CA -1.371 53.497 54.840 0.046 0.000 0.842 291 L CB 1.982 44.073 42.059 0.053 0.000 1.444 291 L HN -0.048 nan 8.230 nan 0.000 0.409 292 V N 2.876 122.813 119.914 0.039 0.000 2.370 292 V HA 0.406 4.536 4.120 0.016 0.000 0.279 292 V C 0.319 176.437 176.094 0.040 0.000 1.029 292 V CA -0.170 62.150 62.300 0.033 0.000 0.870 292 V CB 1.215 33.050 31.823 0.020 0.000 0.984 292 V HN 0.492 nan 8.190 nan 0.000 0.451 293 I N 5.011 125.604 120.570 0.037 0.000 2.307 293 I HA 0.606 4.786 4.170 0.016 0.000 0.289 293 I C 0.854 176.960 176.117 -0.018 0.000 1.021 293 I CA 0.142 61.456 61.300 0.023 0.000 1.224 293 I CB 1.122 39.152 38.000 0.051 0.000 1.376 293 I HN 0.726 nan 8.210 nan 0.000 0.470 294 G N 3.126 111.902 108.800 -0.040 0.000 3.175 294 G HA2 0.450 4.419 3.960 0.016 0.000 0.255 294 G HA3 0.450 4.419 3.960 0.016 0.000 0.255 294 G C 0.875 175.669 174.900 -0.176 0.000 1.352 294 G CA -0.218 44.830 45.100 -0.086 0.000 1.037 294 G HN 0.601 nan 8.290 nan 0.000 0.556 295 G N -1.011 107.645 108.800 -0.241 0.000 2.479 295 G HA2 -0.087 3.882 3.960 0.016 0.000 0.220 295 G HA3 -0.087 3.882 3.960 0.016 0.000 0.220 295 G C 1.534 176.242 174.900 -0.319 0.000 1.115 295 G CA 2.137 46.987 45.100 -0.416 0.000 0.757 295 G HN 1.093 nan 8.290 nan 0.000 0.560 296 T N -2.783 111.717 114.554 -0.091 0.000 3.086 296 T HA 0.488 4.847 4.350 0.016 0.000 0.250 296 T C 1.264 176.072 174.700 0.180 0.000 1.074 296 T CA 0.809 62.940 62.100 0.051 0.000 0.988 296 T CB 0.324 69.213 68.868 0.035 0.000 0.988 296 T HN 1.411 nan 8.240 nan 0.000 0.530 297 G N 1.113 110.020 108.800 0.180 0.000 2.443 297 G HA2 -0.112 3.857 3.960 0.016 0.000 0.209 297 G HA3 -0.112 3.857 3.960 0.016 0.000 0.209 297 G C -0.681 174.270 174.900 0.085 0.000 1.176 297 G CA -0.534 44.614 45.100 0.079 0.000 1.074 297 G HN 0.672 nan 8.290 nan 0.000 0.577 298 V N 2.770 122.798 119.914 0.189 0.000 2.403 298 V HA 0.308 4.437 4.120 0.016 0.000 0.265 298 V C 0.911 177.049 176.094 0.073 0.000 1.034 298 V CA 0.502 62.878 62.300 0.127 0.000 1.036 298 V CB 0.276 32.170 31.823 0.120 0.000 1.032 298 V HN 0.579 nan 8.190 nan 0.000 0.478 302 V N 2.979 122.890 119.914 -0.004 0.000 2.370 302 V HA 0.489 4.618 4.120 0.016 0.000 0.283 302 V C -0.302 175.785 176.094 -0.012 0.000 1.023 302 V CA -0.427 61.871 62.300 -0.003 0.000 0.857 302 V CB 1.206 33.016 31.823 -0.022 0.000 0.985 302 V HN 0.574 nan 8.190 nan 0.000 0.443 303 I N 4.124 124.698 120.570 0.008 0.000 2.312 303 I HA 0.326 4.505 4.170 0.016 0.000 0.290 303 I C 0.467 176.572 176.117 -0.020 0.000 1.008 303 I CA -0.152 61.144 61.300 -0.007 0.000 1.226 303 I CB 1.213 39.221 38.000 0.014 0.000 1.371 303 I HN 0.652 nan 8.210 nan 0.000 0.468 304 E N 7.462 127.584 120.200 -0.129 0.000 2.105 304 E HA 0.273 4.632 4.350 0.016 0.000 0.285 304 E C -0.680 175.804 176.600 -0.193 0.000 1.055 304 E CA -0.605 55.591 56.400 -0.340 0.000 0.843 304 E CB 0.715 30.096 29.700 -0.531 0.000 1.067 304 E HN 0.521 nan 8.360 nan 0.000 0.398 305 L N 4.379 125.585 121.223 -0.028 0.000 2.490 305 L HA -0.021 4.329 4.340 0.016 0.000 0.274 305 L C 0.635 177.536 176.870 0.052 0.000 1.201 305 L CA 0.375 55.244 54.840 0.049 0.000 0.869 305 L CB 0.429 42.499 42.059 0.019 0.000 1.123 305 L HN 0.565 nan 8.230 nan 0.000 0.484 306 Q N 4.218 124.087 119.800 0.114 0.000 2.837 306 Q HA 0.288 4.637 4.340 0.016 0.000 0.235 306 Q C -0.676 175.421 176.000 0.162 0.000 1.348 306 Q CA -0.110 55.747 55.803 0.091 0.000 0.990 306 Q CB 0.190 28.971 28.738 0.073 0.000 1.570 306 Q HN 0.474 nan 8.270 nan 0.000 0.575 307 L N 2.037 123.349 121.223 0.149 0.000 2.417 307 L HA 0.144 4.493 4.340 0.016 0.000 0.268 307 L C 0.747 177.692 176.870 0.126 0.000 1.158 307 L CA -0.601 54.347 54.840 0.180 0.000 0.819 307 L CB 0.198 42.355 42.059 0.163 0.000 1.112 307 L HN 0.562 nan 8.230 nan 0.000 0.458 308 N N 1.553 120.330 118.700 0.129 0.000 2.405 308 N HA 0.247 4.996 4.740 0.016 0.000 0.269 308 N C 0.606 176.166 175.510 0.084 0.000 1.249 308 N CA -0.054 53.049 53.050 0.089 0.000 0.974 308 N CB 0.509 39.042 38.487 0.078 0.000 1.204 308 N HN 0.591 nan 8.380 nan 0.000 0.565 309 A N -0.397 122.462 122.820 0.066 0.000 1.883 309 A HA -0.247 4.082 4.320 0.016 0.000 0.217 309 A C 2.003 179.632 177.584 0.074 0.000 1.186 309 A CA 2.020 54.094 52.037 0.061 0.000 0.624 309 A CB -1.221 17.807 19.000 0.047 0.000 0.822 309 A HN 0.907 nan 8.150 nan 0.000 0.444 310 E N -0.377 119.868 120.200 0.075 0.000 2.106 310 E HA -0.198 4.161 4.350 0.016 0.000 0.192 310 E C 1.890 178.549 176.600 0.099 0.000 0.984 310 E CA 1.220 57.668 56.400 0.080 0.000 0.806 310 E CB -0.114 29.631 29.700 0.074 0.000 0.750 310 E HN 0.745 nan 8.360 nan 0.000 0.458 311 E N 0.442 120.711 120.200 0.115 0.000 2.051 311 E HA -0.216 4.144 4.350 0.016 0.000 0.192 311 E C 2.042 178.732 176.600 0.150 0.000 0.991 311 E CA 1.225 57.707 56.400 0.137 0.000 0.799 311 E CB -0.009 29.791 29.700 0.167 0.000 0.748 311 E HN 0.021 nan 8.360 nan 0.000 0.449 312 K N 0.272 120.756 120.400 0.139 0.000 2.103 312 K HA -0.165 4.165 4.320 0.016 0.000 0.207 312 K C 2.253 178.966 176.600 0.188 0.000 1.048 312 K CA 1.874 58.253 56.287 0.154 0.000 0.930 312 K CB -0.255 32.312 32.500 0.111 0.000 0.716 312 K HN 0.237 nan 8.250 nan 0.000 0.444 313 T N -1.602 113.036 114.554 0.139 0.000 2.985 313 T HA -0.006 4.353 4.350 0.016 0.000 0.266 313 T C 1.659 176.430 174.700 0.118 0.000 1.076 313 T CA 0.649 62.825 62.100 0.127 0.000 1.135 313 T CB -0.074 68.846 68.868 0.088 0.000 0.890 313 T HN 0.092 nan 8.240 nan 0.000 0.480 314 K N -0.105 120.363 120.400 0.113 0.000 2.097 314 K HA 0.014 4.344 4.320 0.016 0.000 0.206 314 K C 1.854 178.490 176.600 0.060 0.000 1.049 314 K CA 1.137 57.469 56.287 0.075 0.000 0.933 314 K CB -0.463 32.077 32.500 0.066 0.000 0.717 314 K HN 0.449 nan 8.250 nan 0.000 0.442 315 F N 2.691 122.618 119.950 -0.038 0.000 2.102 315 F HA -0.221 4.315 4.527 0.015 0.000 0.298 315 F C 1.820 177.576 175.800 -0.075 0.000 1.105 315 F CA 1.557 59.496 58.000 -0.102 0.000 1.239 315 F CB -0.039 38.880 39.000 -0.134 0.000 0.991 315 F HN 0.034 nan 8.300 nan 0.000 0.474 316 D N 0.432 121.026 120.400 0.323 0.000 2.116 316 D HA -0.226 4.423 4.640 0.016 0.000 0.193 316 D C 2.056 178.396 176.300 0.066 0.000 0.998 316 D CA 1.899 56.059 54.000 0.266 0.000 0.836 316 D CB -0.557 40.413 40.800 0.283 0.000 0.951 316 D HN 0.481 nan 8.370 nan 0.000 0.449 317 E N 0.377 120.598 120.200 0.035 0.000 2.153 317 E HA -0.079 4.280 4.350 0.016 0.000 0.194 317 E C 2.050 178.599 176.600 -0.085 0.000 0.988 317 E CA 0.916 57.308 56.400 -0.013 0.000 0.811 317 E CB -0.028 29.670 29.700 -0.002 0.000 0.746 317 E HN 0.237 nan 8.360 nan 0.000 0.466 318 A N 0.831 123.552 122.820 -0.165 0.000 1.897 318 A HA -0.091 4.238 4.320 0.016 0.000 0.215 318 A C 2.461 179.886 177.584 -0.265 0.000 1.181 318 A CA 0.864 52.752 52.037 -0.247 0.000 0.620 318 A CB -0.437 18.330 19.000 -0.388 0.000 0.821 318 A HN 0.111 nan 8.150 nan 0.000 0.443 319 V N -0.036 119.673 119.914 -0.340 0.000 2.453 319 V HA -0.189 3.941 4.120 0.016 0.000 0.247 319 V C 3.034 179.032 176.094 -0.160 0.000 1.048 319 V CA 1.609 63.719 62.300 -0.316 0.000 1.049 319 V CB -1.162 30.318 31.823 -0.572 0.000 0.672 319 V HN 0.598 nan 8.190 nan 0.000 0.457 320 A N 0.429 123.187 122.820 -0.103 0.000 1.917 320 A HA -0.323 4.006 4.320 0.016 0.000 0.219 320 A C 2.204 179.765 177.584 -0.039 0.000 1.182 320 A CA 2.425 54.445 52.037 -0.029 0.000 0.633 320 A CB -0.518 18.484 19.000 0.004 0.000 0.819 320 A HN 0.607 nan 8.150 nan 0.000 0.448 321 E N -0.419 119.743 120.200 -0.063 0.000 2.106 321 E HA -0.102 4.257 4.350 0.016 0.000 0.192 321 E C 1.949 178.516 176.600 -0.055 0.000 0.984 321 E CA 1.972 58.337 56.400 -0.058 0.000 0.806 321 E CB -0.630 29.027 29.700 -0.070 0.000 0.750 321 E HN 0.512 nan 8.360 nan 0.000 0.458 322 T N 0.681 115.194 114.554 -0.068 0.000 2.708 322 T HA -0.138 4.221 4.350 0.016 0.000 0.266 322 T C 1.710 176.397 174.700 -0.022 0.000 1.037 322 T CA 1.635 63.706 62.100 -0.047 0.000 1.146 322 T CB -0.214 68.619 68.868 -0.057 0.000 0.865 322 T HN 0.178 nan 8.240 nan 0.000 0.435 323 K N 0.638 121.028 120.400 -0.017 0.000 2.063 323 K HA -0.092 4.238 4.320 0.016 0.000 0.208 323 K C 2.581 179.182 176.600 0.002 0.000 1.048 323 K CA 1.069 57.360 56.287 0.007 0.000 0.928 323 K CB -0.159 32.354 32.500 0.022 0.000 0.713 323 K HN 0.184 nan 8.250 nan 0.000 0.442 324 R N 0.947 121.441 120.500 -0.010 0.000 2.083 324 R HA -0.144 4.206 4.340 0.016 0.000 0.237 324 R C 2.197 178.486 176.300 -0.019 0.000 1.137 324 R CA 1.827 57.919 56.100 -0.014 0.000 0.951 324 R CB -0.157 30.130 30.300 -0.022 0.000 0.851 324 R HN 0.184 nan 8.270 nan 0.000 0.434 325 M N 0.290 119.875 119.600 -0.025 0.000 2.175 325 M HA -0.137 4.353 4.480 0.016 0.000 0.264 325 M C 2.417 178.708 176.300 -0.015 0.000 1.063 325 M CA 1.567 56.851 55.300 -0.027 0.000 1.119 325 M CB -0.210 32.370 32.600 -0.032 0.000 1.377 325 M HN 0.122 nan 8.290 nan 0.000 0.415 326 K N 0.920 121.317 120.400 -0.006 0.000 2.057 326 K HA -0.141 4.188 4.320 0.016 0.000 0.207 326 K C 1.987 178.591 176.600 0.007 0.000 1.049 326 K CA 1.497 57.787 56.287 0.005 0.000 0.931 326 K CB -0.120 32.391 32.500 0.019 0.000 0.714 326 K HN 0.259 nan 8.250 nan 0.000 0.440 327 A N 1.194 124.017 122.820 0.005 0.000 1.917 327 A HA -0.177 4.152 4.320 0.016 0.000 0.219 327 A C 1.911 179.494 177.584 -0.002 0.000 1.182 327 A CA 1.369 53.409 52.037 0.005 0.000 0.633 327 A CB -0.638 18.364 19.000 0.003 0.000 0.819 327 A HN 0.310 nan 8.150 nan 0.000 0.448 328 L N -0.545 120.672 121.223 -0.010 0.000 2.263 328 L HA -0.093 4.257 4.340 0.016 0.000 0.216 328 L C 1.284 178.147 176.870 -0.013 0.000 1.111 328 L CA 1.012 55.842 54.840 -0.017 0.000 0.773 328 L CB -1.055 40.986 42.059 -0.029 0.000 0.906 328 L HN 0.382 nan 8.230 nan 0.000 0.439 329 I N 0.000 120.568 120.570 -0.004 0.000 2.984 329 I HA 0.000 4.179 4.170 0.016 0.000 0.288 329 I CA 0.000 61.302 61.300 0.003 0.000 1.566 329 I CB 0.000 38.009 38.000 0.016 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494