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 3esq_1_A DATA FIRST_RESID 24 DATA SEQUENCE SVPAIFLDRD GTINVDHGYV HEIDNFEFID GVIDAMRELK KMGFALVVVT DATA SEQUENCE NQSGIARGKF TEAQFETLTE WMDWSLADRD VDLDGIYYCP HHPQGSVEEF DATA SEQUENCE RQVCDCRKPH PGMLLSARDY LHIDMAASYM VGDKLEDMQA AVAANVGTKV DATA SEQUENCE LVRTGKPITP EAENAADWVL NSLADLPQAI KK 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.596 174.600 -0.007 0.000 1.055 24 S CA 0.000 58.223 58.200 0.038 0.000 1.107 24 S CB 0.000 62.972 63.200 -0.380 0.000 0.593 25 V N -1.844 118.044 119.914 -0.043 0.000 2.709 25 V HA 0.889 5.002 4.120 -0.012 0.000 0.308 25 V C -3.093 172.985 176.094 -0.026 0.000 1.062 25 V CA -2.385 59.894 62.300 -0.033 0.000 0.901 25 V CB 1.598 33.411 31.823 -0.016 0.000 1.003 25 V HN 0.885 nan 8.190 nan 0.000 0.425 26 P HA 0.585 nan 4.420 nan 0.000 0.278 26 P C -0.568 176.832 177.300 0.166 0.000 1.238 26 P CA 0.064 63.212 63.100 0.080 0.000 0.794 26 P CB 1.670 33.404 31.700 0.056 0.000 0.955 27 A N 3.092 126.018 122.820 0.176 0.000 2.413 27 A HA 0.700 5.013 4.320 -0.012 0.000 0.307 27 A C -0.653 176.942 177.584 0.019 0.000 1.087 27 A CA -0.743 51.294 52.037 -0.000 0.000 0.750 27 A CB 1.029 19.758 19.000 -0.452 0.000 1.296 27 A HN 0.370 nan 8.150 nan 0.000 0.423 28 I N 1.756 122.269 120.570 -0.096 0.000 2.307 28 I HA 0.287 4.450 4.170 -0.012 0.000 0.289 28 I C -0.951 175.074 176.117 -0.153 0.000 1.021 28 I CA -0.243 60.994 61.300 -0.105 0.000 1.224 28 I CB -0.072 37.815 38.000 -0.188 0.000 1.376 28 I HN 0.456 nan 8.210 nan 0.000 0.470 29 F N 6.501 126.486 119.950 0.058 0.000 2.427 29 F HA 0.388 4.908 4.527 -0.012 0.000 0.352 29 F C 0.382 176.216 175.800 0.055 0.000 1.100 29 F CA -0.198 57.836 58.000 0.057 0.000 1.191 29 F CB 0.818 39.838 39.000 0.033 0.000 1.128 29 F HN 0.205 nan 8.300 nan 0.000 0.533 30 L N 3.183 124.548 121.223 0.236 0.000 2.376 30 L HA 0.311 4.644 4.340 -0.012 0.000 0.275 30 L C -0.433 176.545 176.870 0.180 0.000 0.987 30 L CA -1.010 53.932 54.840 0.169 0.000 0.828 30 L CB 1.657 43.797 42.059 0.134 0.000 1.249 30 L HN 0.511 nan 8.230 nan 0.000 0.409 31 D N 1.875 122.361 120.400 0.144 0.000 2.378 31 D HA 0.057 4.690 4.640 -0.012 0.000 0.238 31 D C 0.748 177.125 176.300 0.128 0.000 1.180 31 D CA 0.403 54.480 54.000 0.128 0.000 0.895 31 D CB 1.352 42.205 40.800 0.088 0.000 1.192 31 D HN 0.436 nan 8.370 nan 0.000 0.438 32 R N 0.645 121.223 120.500 0.130 0.000 1.921 32 R HA 0.082 4.415 4.340 -0.012 0.000 0.190 32 R C -0.222 176.097 176.300 0.031 0.000 1.595 32 R CA -0.220 55.955 56.100 0.125 0.000 1.236 32 R CB -0.013 30.405 30.300 0.197 0.000 1.010 32 R HN 0.593 nan 8.270 nan 0.000 0.482 33 D N 0.394 120.803 120.400 0.015 0.000 2.472 33 D HA 0.081 4.714 4.640 -0.012 0.000 0.248 33 D C 0.626 176.886 176.300 -0.065 0.000 1.174 33 D CA 1.456 55.415 54.000 -0.068 0.000 0.883 33 D CB 0.977 41.752 40.800 -0.042 0.000 1.149 33 D HN 0.775 nan 8.370 nan 0.000 0.488 34 G N 2.301 111.034 108.800 -0.111 0.000 2.195 34 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.246 34 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.246 34 G C 1.002 175.876 174.900 -0.044 0.000 0.984 34 G CA 0.629 45.680 45.100 -0.082 0.000 0.633 34 G HN 0.551 nan 8.290 nan 0.000 0.525 35 T N -0.876 113.661 114.554 -0.027 0.000 3.232 35 T HA 0.379 4.722 4.350 -0.012 0.000 0.259 35 T C 2.214 176.934 174.700 0.033 0.000 0.987 35 T CA 0.889 62.998 62.100 0.014 0.000 1.096 35 T CB 0.241 69.135 68.868 0.043 0.000 1.131 35 T HN 0.176 nan 8.240 nan 0.000 0.445 36 I N 1.912 122.504 120.570 0.038 0.000 2.729 36 I HA 0.184 4.346 4.170 -0.012 0.000 0.256 36 I C 0.669 176.776 176.117 -0.016 0.000 1.115 36 I CA 0.254 61.615 61.300 0.102 0.000 1.446 36 I CB 0.216 38.336 38.000 0.199 0.000 1.176 36 I HN 0.287 nan 8.210 nan 0.000 0.446 37 N N 0.957 119.497 118.700 -0.268 0.000 2.404 37 N HA 0.220 4.953 4.740 -0.012 0.000 0.297 37 N C -0.661 174.605 175.510 -0.407 0.000 1.163 37 N CA -0.443 52.260 53.050 -0.578 0.000 0.864 37 N CB 2.149 39.764 38.487 -1.453 0.000 1.247 37 N HN -0.222 nan 8.380 nan 0.000 0.510 38 V N 1.119 120.784 119.914 -0.416 0.000 2.493 38 V HA -0.072 4.041 4.120 -0.012 0.000 0.292 38 V C 0.542 176.286 176.094 -0.584 0.000 1.016 38 V CA 0.116 62.149 62.300 -0.445 0.000 1.097 38 V CB -0.140 31.393 31.823 -0.483 0.000 0.947 38 V HN 0.690 nan 8.190 nan 0.000 0.479 39 D N 3.807 123.965 120.400 -0.404 0.000 2.359 39 D HA 0.090 4.723 4.640 -0.012 0.000 0.250 39 D C 0.791 176.901 176.300 -0.317 0.000 1.264 39 D CA 0.193 54.012 54.000 -0.303 0.000 0.911 39 D CB 0.219 40.917 40.800 -0.170 0.000 1.056 39 D HN 0.678 nan 8.370 nan 0.000 0.499 40 H N 1.587 120.598 119.070 -0.098 0.000 2.622 40 H HA 0.347 4.896 4.556 -0.011 0.000 0.269 40 H C 0.965 176.261 175.328 -0.054 0.000 0.977 40 H CA 0.170 56.175 56.048 -0.071 0.000 1.179 40 H CB 0.796 30.513 29.762 -0.075 0.000 1.458 40 H HN 0.569 nan 8.280 nan 0.000 0.531 41 G N 0.255 109.061 108.800 0.010 0.000 3.338 41 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.686 41 G HA3 -0.241 3.712 3.960 -0.012 0.000 0.686 41 G C -0.636 174.302 174.900 0.063 0.000 1.053 41 G CA -0.611 44.440 45.100 -0.081 0.000 0.852 41 G HN 0.487 nan 8.290 nan 0.000 0.545 42 Y N -2.178 118.231 120.300 0.181 0.000 3.108 42 Y HA -0.227 4.317 4.550 -0.011 0.000 0.208 42 Y C 1.610 177.624 175.900 0.190 0.000 1.245 42 Y CA 0.460 58.760 58.100 0.333 0.000 1.171 42 Y CB -1.735 36.978 38.460 0.421 0.000 1.331 42 Y HN 0.807 nan 8.280 nan 0.000 0.534 43 V N 2.784 122.782 119.914 0.139 0.000 2.458 43 V HA -0.091 4.022 4.120 -0.012 0.000 0.287 43 V C 1.310 177.284 176.094 -0.199 0.000 1.009 43 V CA 1.215 63.496 62.300 -0.033 0.000 1.091 43 V CB 0.185 31.982 31.823 -0.044 0.000 0.960 43 V HN 0.679 nan 8.190 nan 0.000 0.476 44 H N 2.080 120.924 119.070 -0.377 0.000 3.540 44 H HA 0.375 4.923 4.556 -0.012 0.000 0.259 44 H C -0.121 175.015 175.328 -0.320 0.000 1.197 44 H CA -0.511 55.186 56.048 -0.585 0.000 1.136 44 H CB 0.998 30.050 29.762 -1.183 0.000 1.605 44 H HN 0.532 nan 8.280 nan 0.000 0.657 45 E N 1.542 121.426 120.200 -0.527 0.000 2.171 45 E HA 0.253 4.596 4.350 -0.012 0.000 0.271 45 E C 1.075 177.451 176.600 -0.374 0.000 0.916 45 E CA -0.635 55.517 56.400 -0.413 0.000 0.774 45 E CB 2.862 32.303 29.700 -0.432 0.000 1.128 45 E HN 0.161 nan 8.360 nan 0.000 0.403 46 I N 1.607 121.887 120.570 -0.484 0.000 2.145 46 I HA -0.363 3.800 4.170 -0.012 0.000 0.244 46 I C 1.817 177.620 176.117 -0.522 0.000 1.075 46 I CA 1.781 62.600 61.300 -0.802 0.000 1.332 46 I CB -0.199 37.210 38.000 -0.986 0.000 1.033 46 I HN 0.501 nan 8.210 nan 0.000 0.410 47 D N -0.277 119.925 120.400 -0.329 0.000 2.350 47 D HA -0.164 4.469 4.640 -0.012 0.000 0.216 47 D C 1.289 177.496 176.300 -0.155 0.000 0.968 47 D CA 0.893 54.771 54.000 -0.202 0.000 0.894 47 D CB -0.600 40.109 40.800 -0.152 0.000 0.909 47 D HN 0.302 nan 8.370 nan 0.000 0.520 48 N N -0.857 117.739 118.700 -0.172 0.000 2.205 48 N HA 0.100 4.833 4.740 -0.012 0.000 0.201 48 N C -0.907 174.592 175.510 -0.018 0.000 1.128 48 N CA -0.309 52.676 53.050 -0.108 0.000 0.867 48 N CB 0.121 38.518 38.487 -0.149 0.000 0.996 48 N HN 0.188 nan 8.380 nan 0.000 0.503 49 F N 1.937 121.755 119.950 -0.221 0.000 2.390 49 F HA 0.225 4.745 4.527 -0.012 0.000 0.361 49 F C 0.254 175.975 175.800 -0.132 0.000 1.124 49 F CA -0.662 57.204 58.000 -0.223 0.000 1.149 49 F CB 0.638 39.413 39.000 -0.375 0.000 1.160 49 F HN -0.134 nan 8.300 nan 0.000 0.501 50 E N 7.080 127.150 120.200 -0.216 0.000 2.186 50 E HA 0.231 4.574 4.350 -0.012 0.000 0.255 50 E C -1.221 175.298 176.600 -0.134 0.000 0.881 50 E CA -0.712 55.669 56.400 -0.032 0.000 0.752 50 E CB 0.698 30.418 29.700 0.033 0.000 1.176 50 E HN 0.509 nan 8.360 nan 0.000 0.421 51 F N 4.045 124.076 119.950 0.136 0.000 2.578 51 F HA 0.119 4.638 4.527 -0.013 0.000 0.376 51 F C 0.972 176.788 175.800 0.026 0.000 1.085 51 F CA -0.030 58.032 58.000 0.105 0.000 1.260 51 F CB 0.412 39.525 39.000 0.187 0.000 1.095 51 F HN 0.417 nan 8.300 nan 0.000 0.573 52 I N 3.817 124.487 120.570 0.166 0.000 2.752 52 I HA -0.082 4.081 4.170 -0.012 0.000 0.287 52 I C 0.207 176.391 176.117 0.111 0.000 1.188 52 I CA -0.165 61.187 61.300 0.086 0.000 1.427 52 I CB 0.120 38.142 38.000 0.037 0.000 1.365 52 I HN 0.460 nan 8.210 nan 0.000 0.585 53 D N 5.399 125.842 120.400 0.073 0.000 2.583 53 D HA 0.066 4.699 4.640 -0.012 0.000 0.232 53 D C 1.126 177.452 176.300 0.044 0.000 1.128 53 D CA 1.422 55.456 54.000 0.057 0.000 0.859 53 D CB 0.628 41.451 40.800 0.038 0.000 1.169 53 D HN 0.890 nan 8.370 nan 0.000 0.481 54 G N 0.982 109.801 108.800 0.031 0.000 2.205 54 G HA2 -0.364 3.589 3.960 -0.012 0.000 0.261 54 G HA3 -0.364 3.589 3.960 -0.012 0.000 0.261 54 G C 1.163 176.070 174.900 0.012 0.000 0.980 54 G CA 0.732 45.840 45.100 0.013 0.000 0.632 54 G HN 0.675 nan 8.290 nan 0.000 0.533 55 V N -0.868 119.067 119.914 0.035 0.000 2.488 55 V HA 0.197 4.310 4.120 -0.012 0.000 0.246 55 V C 2.546 178.645 176.094 0.008 0.000 1.046 55 V CA 1.830 64.157 62.300 0.044 0.000 1.053 55 V CB -0.589 31.297 31.823 0.103 0.000 0.679 55 V HN 0.474 nan 8.190 nan 0.000 0.458 56 I N 0.992 121.528 120.570 -0.057 0.000 2.163 56 I HA -0.209 3.954 4.170 -0.012 0.000 0.243 56 I C 2.521 178.587 176.117 -0.084 0.000 1.085 56 I CA 2.231 63.446 61.300 -0.143 0.000 1.347 56 I CB -0.722 37.088 38.000 -0.315 0.000 1.044 56 I HN 0.284 nan 8.210 nan 0.000 0.408 57 D N 1.128 121.491 120.400 -0.062 0.000 2.123 57 D HA -0.154 4.479 4.640 -0.012 0.000 0.196 57 D C 2.260 178.544 176.300 -0.025 0.000 0.992 57 D CA 1.663 55.638 54.000 -0.041 0.000 0.833 57 D CB -0.233 40.550 40.800 -0.029 0.000 0.954 57 D HN 0.366 nan 8.370 nan 0.000 0.455 58 A N 0.691 123.500 122.820 -0.019 0.000 1.877 58 A HA -0.172 4.141 4.320 -0.012 0.000 0.216 58 A C 2.298 179.872 177.584 -0.016 0.000 1.186 58 A CA 1.459 53.487 52.037 -0.015 0.000 0.620 58 A CB -0.596 18.397 19.000 -0.012 0.000 0.822 58 A HN 0.151 nan 8.150 nan 0.000 0.443 59 M N -1.435 118.157 119.600 -0.013 0.000 2.108 59 M HA -0.198 4.275 4.480 -0.012 0.000 0.261 59 M C 2.394 178.692 176.300 -0.003 0.000 1.066 59 M CA 2.025 57.321 55.300 -0.007 0.000 1.107 59 M CB -0.366 32.235 32.600 0.002 0.000 1.356 59 M HN 0.508 nan 8.290 nan 0.000 0.406 60 R N 0.488 120.979 120.500 -0.016 0.000 2.094 60 R HA -0.234 4.099 4.340 -0.012 0.000 0.239 60 R C 2.064 178.368 176.300 0.008 0.000 1.137 60 R CA 2.083 58.177 56.100 -0.011 0.000 0.943 60 R CB -0.168 30.117 30.300 -0.025 0.000 0.850 60 R HN 0.169 nan 8.270 nan 0.000 0.433 61 E N 0.480 120.685 120.200 0.008 0.000 2.077 61 E HA -0.156 4.187 4.350 -0.012 0.000 0.193 61 E C 1.943 178.577 176.600 0.057 0.000 0.989 61 E CA 1.391 57.805 56.400 0.023 0.000 0.800 61 E CB -0.244 29.464 29.700 0.014 0.000 0.746 61 E HN 0.414 nan 8.360 nan 0.000 0.452 62 L N 0.195 121.450 121.223 0.054 0.000 2.046 62 L HA -0.201 4.132 4.340 -0.012 0.000 0.208 62 L C 2.425 179.416 176.870 0.203 0.000 1.077 62 L CA 1.198 56.110 54.840 0.120 0.000 0.747 62 L CB -0.452 41.603 42.059 -0.008 0.000 0.896 62 L HN 0.052 nan 8.230 nan 0.000 0.432 63 K N 0.409 120.871 120.400 0.105 0.000 2.026 63 K HA -0.220 4.093 4.320 -0.012 0.000 0.208 63 K C 2.042 178.676 176.600 0.056 0.000 1.048 63 K CA 1.342 57.676 56.287 0.078 0.000 0.929 63 K CB -0.344 32.178 32.500 0.036 0.000 0.713 63 K HN 0.233 nan 8.250 nan 0.000 0.439 64 K N 0.620 121.048 120.400 0.046 0.000 2.103 64 K HA -0.049 4.264 4.320 -0.012 0.000 0.207 64 K C 1.903 178.519 176.600 0.027 0.000 1.048 64 K CA 1.209 57.513 56.287 0.028 0.000 0.930 64 K CB -0.001 32.512 32.500 0.021 0.000 0.716 64 K HN 0.069 nan 8.250 nan 0.000 0.444 65 M N -0.743 118.899 119.600 0.070 0.000 2.659 65 M HA 0.072 4.545 4.480 -0.012 0.000 0.243 65 M C 0.827 177.059 176.300 -0.112 0.000 1.111 65 M CA 0.874 56.206 55.300 0.053 0.000 1.070 65 M CB 0.746 33.472 32.600 0.210 0.000 1.525 65 M HN 0.462 nan 8.290 nan 0.000 0.517 66 G N 0.372 109.118 108.800 -0.090 0.000 2.144 66 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.218 66 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.218 66 G C -0.148 174.595 174.900 -0.261 0.000 0.988 66 G CA -0.671 44.315 45.100 -0.191 0.000 0.659 66 G HN 0.379 nan 8.290 nan 0.000 0.522 67 F N 1.529 121.473 119.950 -0.010 0.000 2.384 67 F HA 0.672 5.191 4.527 -0.014 0.000 0.338 67 F C 1.023 176.803 175.800 -0.034 0.000 1.103 67 F CA -0.050 57.939 58.000 -0.018 0.000 1.157 67 F CB 1.296 40.283 39.000 -0.021 0.000 1.167 67 F HN 0.284 nan 8.300 nan 0.000 0.529 68 A N 3.995 126.892 122.820 0.128 0.000 2.351 68 A HA 0.634 4.947 4.320 -0.012 0.000 0.257 68 A C -0.716 176.880 177.584 0.020 0.000 1.087 68 A CA -0.447 51.618 52.037 0.046 0.000 0.798 68 A CB 0.217 19.216 19.000 -0.002 0.000 1.033 68 A HN 0.778 nan 8.150 nan 0.000 0.488 69 L N 2.234 123.459 121.223 0.003 0.000 2.325 69 L HA 0.552 4.885 4.340 -0.012 0.000 0.281 69 L C -1.081 175.788 176.870 -0.003 0.000 1.004 69 L CA -0.689 54.143 54.840 -0.013 0.000 0.823 69 L CB 1.752 43.823 42.059 0.021 0.000 1.236 69 L HN 0.387 nan 8.230 nan 0.000 0.415 70 V N 4.028 123.921 119.914 -0.034 0.000 2.482 70 V HA 0.322 4.435 4.120 -0.012 0.000 0.295 70 V C 0.027 176.229 176.094 0.180 0.000 1.026 70 V CA -0.659 61.685 62.300 0.074 0.000 0.856 70 V CB 2.435 34.238 31.823 -0.034 0.000 1.001 70 V HN 0.411 nan 8.190 nan 0.000 0.424 71 V N 5.794 125.852 119.914 0.240 0.000 2.530 71 V HA 0.399 4.511 4.120 -0.012 0.000 0.282 71 V C 0.072 176.381 176.094 0.359 0.000 1.048 71 V CA -0.184 62.278 62.300 0.270 0.000 0.997 71 V CB 1.654 33.623 31.823 0.243 0.000 0.987 71 V HN 0.772 nan 8.190 nan 0.000 0.477 72 V N 1.691 121.794 119.914 0.314 0.000 2.445 72 V HA 0.684 4.797 4.120 -0.012 0.000 0.283 72 V C -0.445 175.789 176.094 0.233 0.000 1.014 72 V CA -0.250 62.224 62.300 0.291 0.000 0.852 72 V CB 1.292 33.254 31.823 0.231 0.000 1.021 72 V HN 0.830 nan 8.190 nan 0.000 0.435 73 T N 3.634 118.343 114.554 0.258 0.000 2.841 73 T HA 0.501 4.844 4.350 -0.012 0.000 0.285 73 T C -0.460 174.350 174.700 0.183 0.000 0.991 73 T CA -0.406 61.828 62.100 0.224 0.000 0.966 73 T CB 1.146 70.185 68.868 0.284 0.000 0.962 73 T HN 0.740 nan 8.240 nan 0.000 0.438 74 N N 4.170 122.953 118.700 0.137 0.000 2.497 74 N HA 0.248 4.981 4.740 -0.012 0.000 0.268 74 N C -0.227 175.351 175.510 0.113 0.000 1.171 74 N CA -0.079 53.037 53.050 0.109 0.000 0.948 74 N CB 0.833 39.381 38.487 0.101 0.000 1.069 74 N HN 0.536 nan 8.380 nan 0.000 0.460 75 Q N 0.627 120.465 119.800 0.063 0.000 2.928 75 Q HA 0.120 4.453 4.340 -0.012 0.000 0.353 75 Q C 0.361 176.344 176.000 -0.027 0.000 0.870 75 Q CA -0.121 55.719 55.803 0.061 0.000 0.963 75 Q CB 0.320 28.993 28.738 -0.107 0.000 1.419 75 Q HN 0.697 nan 8.270 nan 0.000 0.396 76 S N -1.882 113.858 115.700 0.067 0.000 2.515 76 S HA -0.057 4.406 4.470 -0.012 0.000 0.231 76 S C 1.715 176.265 174.600 -0.083 0.000 0.987 76 S CA 0.874 59.103 58.200 0.049 0.000 0.936 76 S CB 0.012 63.342 63.200 0.216 0.000 0.766 76 S HN 0.519 nan 8.310 nan 0.000 0.528 77 G N 2.279 111.027 108.800 -0.087 0.000 2.450 77 G HA2 -0.101 3.852 3.960 -0.012 0.000 0.220 77 G HA3 -0.101 3.852 3.960 -0.012 0.000 0.220 77 G C 1.287 175.572 174.900 -1.025 0.000 1.130 77 G CA 0.988 45.768 45.100 -0.533 0.000 0.760 77 G HN 0.606 nan 8.290 nan 0.000 0.557 78 I N 1.317 121.295 120.570 -0.986 0.000 2.113 78 I HA -0.185 3.978 4.170 -0.012 0.000 0.238 78 I C 3.291 179.112 176.117 -0.493 0.000 1.070 78 I CA 1.145 61.944 61.300 -0.836 0.000 1.332 78 I CB -0.400 37.093 38.000 -0.845 0.000 1.044 78 I HN 0.226 nan 8.210 nan 0.000 0.402 79 A N 0.685 123.322 122.820 -0.304 0.000 1.972 79 A HA -0.242 4.071 4.320 -0.012 0.000 0.219 79 A C 2.323 179.848 177.584 -0.099 0.000 1.169 79 A CA 1.850 53.866 52.037 -0.034 0.000 0.635 79 A CB -0.565 18.499 19.000 0.106 0.000 0.810 79 A HN 0.322 nan 8.150 nan 0.000 0.446 80 R N -0.816 119.546 120.500 -0.231 0.000 2.193 80 R HA 0.107 4.440 4.340 -0.012 0.000 0.213 80 R C 1.284 177.432 176.300 -0.253 0.000 1.055 80 R CA 1.196 57.142 56.100 -0.256 0.000 0.995 80 R CB -0.560 29.535 30.300 -0.342 0.000 0.893 80 R HN 0.877 nan 8.270 nan 0.000 0.459 81 G N 0.323 108.947 108.800 -0.294 0.000 2.136 81 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.242 81 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.242 81 G C 0.649 175.374 174.900 -0.291 0.000 0.989 81 G CA 0.496 45.453 45.100 -0.238 0.000 0.682 81 G HN 0.258 nan 8.290 nan 0.000 0.522 82 K N -0.770 119.358 120.400 -0.454 0.000 2.211 82 K HA 0.176 4.489 4.320 -0.012 0.000 0.203 82 K C 0.958 177.417 176.600 -0.235 0.000 1.050 82 K CA 1.683 57.736 56.287 -0.389 0.000 0.945 82 K CB -0.267 31.843 32.500 -0.649 0.000 0.732 82 K HN 1.026 nan 8.250 nan 0.000 0.451 83 F N -2.191 117.533 119.950 -0.377 0.000 2.773 83 F HA 0.337 4.856 4.527 -0.013 0.000 0.314 83 F C -0.382 175.284 175.800 -0.224 0.000 1.160 83 F CA -1.539 56.206 58.000 -0.424 0.000 0.920 83 F CB 0.632 39.164 39.000 -0.780 0.000 1.323 83 F HN -0.176 nan 8.300 nan 0.000 0.457 84 T N -2.740 111.859 114.554 0.076 0.000 2.927 84 T HA 0.317 4.660 4.350 -0.012 0.000 0.281 84 T C 0.571 175.339 174.700 0.113 0.000 0.998 84 T CA -0.060 62.060 62.100 0.033 0.000 1.019 84 T CB 1.800 70.708 68.868 0.067 0.000 1.061 84 T HN 0.938 nan 8.240 nan 0.000 0.518 85 E N 0.401 120.612 120.200 0.018 0.000 2.110 85 E HA -0.123 4.220 4.350 -0.012 0.000 0.193 85 E C 2.325 179.025 176.600 0.167 0.000 0.988 85 E CA 1.130 57.573 56.400 0.073 0.000 0.804 85 E CB -0.489 29.256 29.700 0.075 0.000 0.745 85 E HN 0.802 nan 8.360 nan 0.000 0.458 86 A N 0.784 123.685 122.820 0.135 0.000 1.883 86 A HA -0.281 4.032 4.320 -0.012 0.000 0.217 86 A C 2.036 179.679 177.584 0.098 0.000 1.186 86 A CA 1.743 53.844 52.037 0.107 0.000 0.624 86 A CB -0.550 18.503 19.000 0.088 0.000 0.822 86 A HN 0.299 nan 8.150 nan 0.000 0.444 87 Q N -2.046 117.831 119.800 0.130 0.000 2.119 87 Q HA -0.122 4.211 4.340 -0.012 0.000 0.201 87 Q C 1.890 177.944 176.000 0.090 0.000 0.972 87 Q CA 1.472 57.343 55.803 0.113 0.000 0.847 87 Q CB -0.274 28.556 28.738 0.152 0.000 0.903 87 Q HN 0.768 nan 8.270 nan 0.000 0.433 88 F N 1.873 121.852 119.950 0.049 0.000 2.134 88 F HA -0.163 4.357 4.527 -0.012 0.000 0.299 88 F C 1.775 177.506 175.800 -0.115 0.000 1.097 88 F CA 1.500 59.481 58.000 -0.031 0.000 1.264 88 F CB 0.059 39.047 39.000 -0.019 0.000 1.001 88 F HN 0.001 nan 8.300 nan 0.000 0.479 89 E N -0.478 119.623 120.200 -0.166 0.000 2.077 89 E HA -0.176 4.167 4.350 -0.012 0.000 0.193 89 E C 2.147 178.626 176.600 -0.202 0.000 0.989 89 E CA 1.766 58.030 56.400 -0.227 0.000 0.800 89 E CB -0.435 29.253 29.700 -0.019 0.000 0.746 89 E HN 0.365 nan 8.360 nan 0.000 0.452 90 T N 1.821 116.312 114.554 -0.105 0.000 2.635 90 T HA -0.188 4.155 4.350 -0.012 0.000 0.267 90 T C 1.850 176.494 174.700 -0.094 0.000 1.040 90 T CA 1.137 63.202 62.100 -0.058 0.000 1.156 90 T CB -0.317 68.533 68.868 -0.030 0.000 0.863 90 T HN 0.035 nan 8.240 nan 0.000 0.430 91 L N 0.810 121.912 121.223 -0.201 0.000 2.046 91 L HA -0.081 4.252 4.340 -0.012 0.000 0.208 91 L C 2.492 179.209 176.870 -0.255 0.000 1.077 91 L CA 1.861 56.553 54.840 -0.247 0.000 0.747 91 L CB -1.095 40.785 42.059 -0.299 0.000 0.896 91 L HN 0.214 nan 8.230 nan 0.000 0.432 92 T N -0.973 113.305 114.554 -0.460 0.000 2.812 92 T HA -0.181 4.162 4.350 -0.012 0.000 0.264 92 T C 1.698 176.266 174.700 -0.221 0.000 1.042 92 T CA 1.272 63.102 62.100 -0.450 0.000 1.140 92 T CB -0.146 68.263 68.868 -0.765 0.000 0.870 92 T HN 0.466 nan 8.240 nan 0.000 0.445 93 E N -0.204 119.904 120.200 -0.153 0.000 2.065 93 E HA -0.248 4.095 4.350 -0.012 0.000 0.201 93 E C 1.984 178.642 176.600 0.096 0.000 1.016 93 E CA 1.713 58.086 56.400 -0.045 0.000 0.818 93 E CB -0.261 29.471 29.700 0.052 0.000 0.749 93 E HN 0.659 nan 8.360 nan 0.000 0.453 94 W N 1.125 122.408 121.300 -0.027 0.000 2.335 94 W HA -0.240 4.412 4.660 -0.013 0.000 0.311 94 W C 2.423 178.913 176.519 -0.048 0.000 1.213 94 W CA 2.403 59.752 57.345 0.007 0.000 1.274 94 W CB -0.386 29.003 29.460 -0.118 0.000 1.148 94 W HN 0.114 nan 8.180 nan 0.000 0.498 95 M N 0.380 119.973 119.600 -0.011 0.000 2.086 95 M HA -0.215 4.258 4.480 -0.012 0.000 0.261 95 M C 1.860 178.058 176.300 -0.171 0.000 1.067 95 M CA 2.665 57.825 55.300 -0.233 0.000 1.116 95 M CB -0.737 31.710 32.600 -0.254 0.000 1.348 95 M HN 0.066 nan 8.290 nan 0.000 0.407 96 D N -0.660 119.642 120.400 -0.162 0.000 2.104 96 D HA -0.215 4.418 4.640 -0.012 0.000 0.194 96 D C 1.561 177.717 176.300 -0.241 0.000 0.994 96 D CA 2.007 55.882 54.000 -0.208 0.000 0.830 96 D CB -0.396 40.233 40.800 -0.285 0.000 0.959 96 D HN 0.568 nan 8.370 nan 0.000 0.452 97 W N 0.624 121.809 121.300 -0.192 0.000 2.355 97 W HA -0.127 4.527 4.660 -0.011 0.000 0.309 97 W C 3.021 179.374 176.519 -0.276 0.000 1.206 97 W CA 1.160 58.381 57.345 -0.206 0.000 1.284 97 W CB -0.449 28.885 29.460 -0.210 0.000 1.145 97 W HN -0.105 nan 8.180 nan 0.000 0.502 98 S N 0.773 116.359 115.700 -0.191 0.000 2.365 98 S HA -0.224 4.239 4.470 -0.012 0.000 0.225 98 S C 1.762 176.224 174.600 -0.230 0.000 1.039 98 S CA 1.517 59.507 58.200 -0.350 0.000 1.033 98 S CB -0.755 62.040 63.200 -0.675 0.000 0.887 98 S HN 0.196 nan 8.310 nan 0.000 0.447 99 L N 1.000 122.119 121.223 -0.173 0.000 2.027 99 L HA -0.074 4.259 4.340 -0.012 0.000 0.206 99 L C 2.829 179.638 176.870 -0.101 0.000 1.074 99 L CA 1.131 55.880 54.840 -0.151 0.000 0.745 99 L CB -0.723 41.290 42.059 -0.076 0.000 0.898 99 L HN 0.324 nan 8.230 nan 0.000 0.433 100 A N -0.057 122.720 122.820 -0.072 0.000 1.940 100 A HA -0.314 3.999 4.320 -0.012 0.000 0.219 100 A C 1.935 179.523 177.584 0.006 0.000 1.176 100 A CA 2.252 54.266 52.037 -0.038 0.000 0.631 100 A CB -0.715 18.250 19.000 -0.059 0.000 0.814 100 A HN 0.483 nan 8.150 nan 0.000 0.446 101 D N -1.130 119.282 120.400 0.021 0.000 2.310 101 D HA -0.065 4.568 4.640 -0.012 0.000 0.212 101 D C 1.683 177.959 176.300 -0.041 0.000 0.965 101 D CA 0.768 54.773 54.000 0.008 0.000 0.879 101 D CB -0.037 40.761 40.800 -0.005 0.000 0.921 101 D HN 0.409 nan 8.370 nan 0.000 0.510 102 R N 0.062 120.517 120.500 -0.074 0.000 2.552 102 R HA 0.128 4.461 4.340 -0.012 0.000 0.314 102 R C -0.412 175.847 176.300 -0.068 0.000 1.041 102 R CA 0.069 56.116 56.100 -0.089 0.000 1.076 102 R CB 0.414 30.625 30.300 -0.149 0.000 1.290 102 R HN 0.041 nan 8.270 nan 0.000 0.563 103 D N -0.027 120.345 120.400 -0.045 0.000 2.907 103 D HA -0.124 4.509 4.640 -0.012 0.000 0.226 103 D C -0.884 175.395 176.300 -0.035 0.000 1.141 103 D CA 0.827 54.808 54.000 -0.032 0.000 0.779 103 D CB -1.124 39.661 40.800 -0.026 0.000 1.095 103 D HN 0.035 nan 8.370 nan 0.000 0.430 104 V N 1.208 121.094 119.914 -0.047 0.000 2.325 104 V HA 0.218 4.331 4.120 -0.012 0.000 0.280 104 V C -0.009 176.061 176.094 -0.039 0.000 1.016 104 V CA -0.681 61.595 62.300 -0.040 0.000 0.818 104 V CB 1.873 33.664 31.823 -0.054 0.000 1.019 104 V HN -0.038 nan 8.190 nan 0.000 0.434 105 D N 4.842 125.226 120.400 -0.028 0.000 2.456 105 D HA 0.370 5.002 4.640 -0.012 0.000 0.219 105 D C 0.087 176.376 176.300 -0.018 0.000 1.126 105 D CA -0.204 53.775 54.000 -0.036 0.000 0.890 105 D CB 0.729 41.510 40.800 -0.032 0.000 1.025 105 D HN 0.399 nan 8.370 nan 0.000 0.511 106 L N 3.382 124.592 121.223 -0.021 0.000 2.490 106 L HA 0.082 4.415 4.340 -0.012 0.000 0.274 106 L C 1.366 178.248 176.870 0.020 0.000 1.201 106 L CA 0.052 54.897 54.840 0.008 0.000 0.869 106 L CB 0.682 42.751 42.059 0.016 0.000 1.123 106 L HN 0.425 nan 8.230 nan 0.000 0.484 107 D N 1.994 122.425 120.400 0.051 0.000 2.305 107 D HA 0.104 4.737 4.640 -0.012 0.000 0.206 107 D C 0.742 177.131 176.300 0.148 0.000 0.974 107 D CA 0.639 54.690 54.000 0.084 0.000 0.871 107 D CB 0.836 41.681 40.800 0.074 0.000 0.947 107 D HN 0.716 nan 8.370 nan 0.000 0.516 108 G N 0.318 109.211 108.800 0.156 0.000 2.702 108 G HA2 0.529 4.482 3.960 -0.012 0.000 0.296 108 G HA3 0.529 4.482 3.960 -0.012 0.000 0.296 108 G C -1.610 173.401 174.900 0.186 0.000 1.463 108 G CA -0.659 44.559 45.100 0.197 0.000 0.890 108 G HN -0.004 nan 8.290 nan 0.000 0.534 109 I N 1.050 121.647 120.570 0.044 0.000 2.468 109 I HA 0.375 4.538 4.170 -0.012 0.000 0.285 109 I C -1.376 174.764 176.117 0.038 0.000 1.039 109 I CA -0.700 60.683 61.300 0.138 0.000 1.074 109 I CB 1.980 40.038 38.000 0.097 0.000 1.228 109 I HN 0.389 nan 8.210 nan 0.000 0.436 110 Y N 6.014 126.468 120.300 0.256 0.000 2.393 110 Y HA 0.620 5.165 4.550 -0.009 0.000 0.341 110 Y C -0.475 175.611 175.900 0.310 0.000 0.988 110 Y CA -0.820 57.414 58.100 0.224 0.000 1.078 110 Y CB 1.924 40.470 38.460 0.143 0.000 1.203 110 Y HN 0.468 nan 8.280 nan 0.000 0.453 111 Y N -0.306 120.099 120.300 0.176 0.000 2.562 111 Y HA 0.654 5.196 4.550 -0.012 0.000 0.345 111 Y C -1.316 174.564 175.900 -0.033 0.000 1.045 111 Y CA -1.861 56.264 58.100 0.042 0.000 1.028 111 Y CB 1.065 39.434 38.460 -0.153 0.000 1.297 111 Y HN 0.698 nan 8.280 nan 0.000 0.463 112 C N 6.078 125.355 119.300 -0.038 0.000 2.271 112 C HA 0.537 4.990 4.460 -0.012 0.000 0.323 112 C C -1.638 173.244 174.990 -0.180 0.000 1.245 112 C CA -2.195 56.744 59.018 -0.132 0.000 1.548 112 C CB 0.701 28.462 27.740 0.035 0.000 2.214 112 C HN 0.787 nan 8.230 nan 0.000 0.477 113 P HA 0.062 nan 4.420 nan 0.000 0.249 113 P C -0.092 177.006 177.300 -0.336 0.000 1.229 113 P CA 0.550 63.377 63.100 -0.455 0.000 0.788 113 P CB -0.072 31.243 31.700 -0.643 0.000 1.072 114 H N -0.292 118.786 119.070 0.013 0.000 2.551 114 H HA 0.429 4.977 4.556 -0.013 0.000 0.358 114 H C 0.302 175.707 175.328 0.128 0.000 1.151 114 H CA 0.070 56.170 56.048 0.085 0.000 1.374 114 H CB 0.628 30.417 29.762 0.046 0.000 1.473 114 H HN 0.056 nan 8.280 nan 0.000 0.574 115 H N 2.004 121.178 119.070 0.174 0.000 3.029 115 H HA 0.086 4.635 4.556 -0.011 0.000 0.358 115 H C -2.247 173.130 175.328 0.082 0.000 1.129 115 H CA -2.088 54.022 56.048 0.103 0.000 1.230 115 H CB 2.558 32.360 29.762 0.067 0.000 1.827 115 H HN 0.476 nan 8.280 nan 0.000 0.530 116 P HA -0.111 nan 4.420 nan 0.000 0.219 116 P C 0.422 177.806 177.300 0.141 0.000 1.146 116 P CA 1.227 64.337 63.100 0.016 0.000 0.808 116 P CB 0.400 32.055 31.700 -0.074 0.000 0.779 117 Q N -0.275 119.743 119.800 0.363 0.000 2.201 117 Q HA 0.269 4.602 4.340 -0.012 0.000 0.217 117 Q C 0.866 176.959 176.000 0.155 0.000 0.860 117 Q CA -0.478 55.470 55.803 0.242 0.000 0.984 117 Q CB 0.225 29.103 28.738 0.234 0.000 1.095 117 Q HN 0.124 nan 8.270 nan 0.000 0.477 118 G N 0.071 108.973 108.800 0.171 0.000 2.414 118 G HA2 0.006 3.959 3.960 -0.012 0.000 0.236 118 G HA3 0.006 3.959 3.960 -0.012 0.000 0.236 118 G C 0.509 175.435 174.900 0.043 0.000 1.293 118 G CA -0.308 44.845 45.100 0.089 0.000 0.869 118 G HN 0.175 nan 8.290 nan 0.000 0.556 119 S N 0.341 116.042 115.700 0.001 0.000 2.461 119 S HA -0.020 4.443 4.470 -0.012 0.000 0.228 119 S C 1.068 175.674 174.600 0.010 0.000 1.005 119 S CA 0.132 58.327 58.200 -0.007 0.000 0.942 119 S CB 0.250 63.427 63.200 -0.039 0.000 0.776 119 S HN 0.377 nan 8.310 nan 0.000 0.514 120 V N 2.949 122.888 119.914 0.042 0.000 2.348 120 V HA 0.187 4.300 4.120 -0.012 0.000 0.270 120 V C 1.316 177.442 176.094 0.053 0.000 1.037 120 V CA -0.410 61.935 62.300 0.075 0.000 0.872 120 V CB 1.174 33.108 31.823 0.186 0.000 1.002 120 V HN 0.351 nan 8.190 nan 0.000 0.464 121 E N 3.728 123.919 120.200 -0.014 0.000 2.049 121 E HA -0.291 4.052 4.350 -0.012 0.000 0.198 121 E C 1.916 178.445 176.600 -0.119 0.000 1.007 121 E CA 2.052 58.424 56.400 -0.046 0.000 0.809 121 E CB 0.170 29.837 29.700 -0.054 0.000 0.749 121 E HN 0.884 nan 8.360 nan 0.000 0.450 122 E N -0.909 119.133 120.200 -0.264 0.000 2.208 122 E HA -0.218 4.125 4.350 -0.012 0.000 0.202 122 E C 1.279 177.487 176.600 -0.653 0.000 1.014 122 E CA 1.698 57.761 56.400 -0.561 0.000 0.819 122 E CB -0.150 28.993 29.700 -0.928 0.000 0.735 122 E HN 0.349 nan 8.360 nan 0.000 0.469 123 F N -0.625 119.355 119.950 0.049 0.000 2.682 123 F HA 0.256 4.776 4.527 -0.012 0.000 0.308 123 F C 0.952 176.840 175.800 0.147 0.000 1.093 123 F CA -0.567 57.500 58.000 0.112 0.000 1.244 123 F CB 0.437 39.439 39.000 0.003 0.000 1.052 123 F HN -0.225 nan 8.300 nan 0.000 0.573 124 R N 3.352 123.953 120.500 0.169 0.000 2.291 124 R HA 0.231 4.564 4.340 -0.012 0.000 0.333 124 R C -0.698 175.643 176.300 0.069 0.000 1.082 124 R CA 0.291 56.465 56.100 0.123 0.000 0.948 124 R CB -0.076 30.264 30.300 0.067 0.000 1.009 124 R HN 0.479 nan 8.270 nan 0.000 0.460 125 Q N 1.288 121.125 119.800 0.062 0.000 2.805 125 Q HA 0.102 4.435 4.340 -0.012 0.000 0.257 125 Q C -1.573 174.385 176.000 -0.070 0.000 0.977 125 Q CA -0.981 54.801 55.803 -0.034 0.000 0.901 125 Q CB 0.763 29.435 28.738 -0.111 0.000 1.778 125 Q HN 0.214 nan 8.270 nan 0.000 0.441 126 V N 1.696 121.554 119.914 -0.093 0.000 2.788 126 V HA 0.236 4.349 4.120 -0.012 0.000 0.307 126 V C 0.805 176.760 176.094 -0.232 0.000 1.069 126 V CA 0.644 62.863 62.300 -0.135 0.000 1.173 126 V CB 0.040 31.802 31.823 -0.102 0.000 0.925 126 V HN 0.993 nan 8.190 nan 0.000 0.492 127 C N 2.547 121.666 119.300 -0.301 0.000 3.336 127 C HA 0.632 5.085 4.460 -0.012 0.000 0.352 127 C C 0.666 175.364 174.990 -0.486 0.000 1.567 127 C CA -0.577 58.213 59.018 -0.380 0.000 1.328 127 C CB 1.687 29.163 27.740 -0.440 0.000 1.922 127 C HN 0.673 nan 8.230 nan 0.000 0.439 128 D N -0.791 119.400 120.400 -0.349 0.000 2.417 128 D HA 0.128 4.761 4.640 -0.012 0.000 0.207 128 D C 1.676 177.884 176.300 -0.154 0.000 1.075 128 D CA 0.892 54.696 54.000 -0.327 0.000 0.851 128 D CB 0.353 41.056 40.800 -0.160 0.000 0.976 128 D HN 0.819 nan 8.370 nan 0.000 0.505 129 C N -0.250 119.002 119.300 -0.080 0.000 2.780 129 C HA 0.380 4.833 4.460 -0.012 0.000 0.267 129 C C 1.313 176.352 174.990 0.082 0.000 1.266 129 C CA -0.745 58.290 59.018 0.028 0.000 1.709 129 C CB -1.078 26.697 27.740 0.058 0.000 1.975 129 C HN -0.074 nan 8.230 nan 0.000 0.582 130 R N 2.767 123.329 120.500 0.103 0.000 2.291 130 R HA 0.210 4.543 4.340 -0.012 0.000 0.333 130 R C -0.224 176.199 176.300 0.206 0.000 1.082 130 R CA -0.020 56.175 56.100 0.159 0.000 0.948 130 R CB 0.295 30.688 30.300 0.155 0.000 1.009 130 R HN 0.501 nan 8.270 nan 0.000 0.460 131 K N 5.987 126.454 120.400 0.111 0.000 2.530 131 K HA -0.047 4.266 4.320 -0.012 0.000 0.280 131 K C -1.605 175.007 176.600 0.020 0.000 1.004 131 K CA -0.666 55.652 56.287 0.051 0.000 1.071 131 K CB 0.515 33.035 32.500 0.035 0.000 0.876 131 K HN 0.504 nan 8.250 nan 0.000 0.487 132 P HA -0.045 nan 4.420 nan 0.000 0.249 132 P C -0.628 176.591 177.300 -0.136 0.000 1.229 132 P CA 0.392 63.425 63.100 -0.110 0.000 0.788 132 P CB 0.120 31.730 31.700 -0.150 0.000 1.072 133 H N 2.489 121.537 119.070 -0.038 0.000 2.848 133 H HA 0.072 4.623 4.556 -0.010 0.000 0.341 133 H C -1.175 174.119 175.328 -0.056 0.000 1.060 133 H CA -0.963 55.058 56.048 -0.044 0.000 1.444 133 H CB 0.318 30.058 29.762 -0.037 0.000 1.446 133 H HN 0.095 nan 8.280 nan 0.000 0.583 134 P HA 0.009 nan 4.420 nan 0.000 0.257 134 P C 1.339 178.603 177.300 -0.060 0.000 1.325 134 P CA 0.404 63.474 63.100 -0.050 0.000 0.850 134 P CB 0.174 31.823 31.700 -0.084 0.000 1.324 135 G N 1.362 110.157 108.800 -0.009 0.000 2.513 135 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.219 135 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.219 135 G C 1.525 176.395 174.900 -0.050 0.000 1.160 135 G CA 0.940 46.027 45.100 -0.022 0.000 0.767 135 G HN 0.211 nan 8.290 nan 0.000 0.571 136 M N -0.501 119.073 119.600 -0.044 0.000 2.159 136 M HA 0.007 4.480 4.480 -0.012 0.000 0.263 136 M C 2.475 178.613 176.300 -0.270 0.000 1.063 136 M CA 0.936 56.182 55.300 -0.090 0.000 1.110 136 M CB -0.283 32.339 32.600 0.036 0.000 1.374 136 M HN 0.159 nan 8.290 nan 0.000 0.411 137 L N -0.179 120.899 121.223 -0.241 0.000 2.109 137 L HA -0.115 4.218 4.340 -0.012 0.000 0.207 137 L C 2.193 178.921 176.870 -0.237 0.000 1.086 137 L CA 1.341 55.950 54.840 -0.385 0.000 0.760 137 L CB -0.758 40.909 42.059 -0.655 0.000 0.910 137 L HN 0.259 nan 8.230 nan 0.000 0.437 138 L N -1.500 119.622 121.223 -0.169 0.000 2.046 138 L HA -0.196 4.137 4.340 -0.012 0.000 0.208 138 L C 2.572 179.416 176.870 -0.044 0.000 1.077 138 L CA 1.127 55.918 54.840 -0.082 0.000 0.747 138 L CB -0.730 41.295 42.059 -0.057 0.000 0.896 138 L HN 0.216 nan 8.230 nan 0.000 0.432 139 S N 0.124 115.771 115.700 -0.088 0.000 2.368 139 S HA -0.173 4.290 4.470 -0.012 0.000 0.225 139 S C 2.209 176.793 174.600 -0.027 0.000 1.030 139 S CA 1.292 59.477 58.200 -0.027 0.000 0.999 139 S CB -0.293 62.922 63.200 0.026 0.000 0.844 139 S HN 0.504 nan 8.310 nan 0.000 0.459 140 A N 1.854 124.487 122.820 -0.310 0.000 1.898 140 A HA -0.093 4.220 4.320 -0.012 0.000 0.216 140 A C 2.080 179.765 177.584 0.167 0.000 1.181 140 A CA 1.441 53.401 52.037 -0.127 0.000 0.620 140 A CB -0.574 18.305 19.000 -0.202 0.000 0.819 140 A HN 0.425 nan 8.150 nan 0.000 0.442 141 R N -0.230 120.362 120.500 0.154 0.000 2.096 141 R HA -0.204 4.129 4.340 -0.012 0.000 0.240 141 R C 1.301 177.690 176.300 0.149 0.000 1.139 141 R CA 2.126 58.321 56.100 0.159 0.000 0.952 141 R CB -0.425 29.934 30.300 0.099 0.000 0.854 141 R HN 0.447 nan 8.270 nan 0.000 0.436 142 D N -0.785 119.705 120.400 0.150 0.000 2.178 142 D HA -0.160 4.473 4.640 -0.012 0.000 0.202 142 D C 1.551 177.979 176.300 0.213 0.000 0.974 142 D CA 0.963 55.062 54.000 0.166 0.000 0.841 142 D CB -0.314 40.572 40.800 0.142 0.000 0.953 142 D HN 0.307 nan 8.370 nan 0.000 0.478 143 Y N 0.782 121.159 120.300 0.128 0.000 2.184 143 Y HA 0.027 4.569 4.550 -0.013 0.000 0.290 143 Y C 1.893 177.874 175.900 0.136 0.000 1.129 143 Y CA 1.205 59.391 58.100 0.144 0.000 1.144 143 Y CB -0.126 38.462 38.460 0.213 0.000 0.995 143 Y HN -0.130 nan 8.280 nan 0.000 0.513 144 L N -0.800 120.504 121.223 0.135 0.000 2.607 144 L HA 0.037 4.370 4.340 -0.012 0.000 0.228 144 L C 0.289 177.217 176.870 0.097 0.000 1.123 144 L CA 0.493 55.360 54.840 0.044 0.000 0.890 144 L CB -0.351 41.785 42.059 0.128 0.000 1.103 144 L HN 0.318 nan 8.230 nan 0.000 0.468 145 H N 1.147 120.224 119.070 0.012 0.000 2.750 145 H HA -0.152 4.399 4.556 -0.009 0.000 0.327 145 H C -0.123 175.225 175.328 0.033 0.000 1.199 145 H CA -0.187 55.871 56.048 0.017 0.000 1.149 145 H CB -0.912 28.844 29.762 -0.010 0.000 1.543 145 H HN 0.242 nan 8.280 nan 0.000 0.427 146 I N 1.969 122.508 120.570 -0.053 0.000 2.441 146 I HA -0.036 4.127 4.170 -0.012 0.000 0.287 146 I C 0.949 177.007 176.117 -0.098 0.000 1.049 146 I CA 0.026 61.306 61.300 -0.034 0.000 1.381 146 I CB 0.696 38.758 38.000 0.102 0.000 1.409 146 I HN 0.290 nan 8.210 nan 0.000 0.523 147 D N 7.458 127.805 120.400 -0.087 0.000 2.383 147 D HA 0.061 4.694 4.640 -0.012 0.000 0.245 147 D C 0.885 177.193 176.300 0.014 0.000 1.263 147 D CA -0.149 53.811 54.000 -0.066 0.000 0.936 147 D CB 0.796 41.562 40.800 -0.057 0.000 1.053 147 D HN 0.336 nan 8.370 nan 0.000 0.507 148 M N 2.793 122.402 119.600 0.015 0.000 2.132 148 M HA -0.079 4.394 4.480 -0.012 0.000 0.263 148 M C 2.058 178.356 176.300 -0.004 0.000 1.065 148 M CA 0.901 56.229 55.300 0.047 0.000 1.122 148 M CB -1.402 31.199 32.600 0.001 0.000 1.365 148 M HN 0.491 nan 8.290 nan 0.000 0.411 149 A N 0.114 122.914 122.820 -0.033 0.000 1.978 149 A HA 0.021 4.334 4.320 -0.012 0.000 0.220 149 A C 2.189 179.725 177.584 -0.080 0.000 1.170 149 A CA 1.925 53.925 52.037 -0.062 0.000 0.636 149 A CB -0.748 18.223 19.000 -0.048 0.000 0.810 149 A HN 0.501 nan 8.150 nan 0.000 0.448 150 A N -0.953 121.847 122.820 -0.033 0.000 2.251 150 A HA 0.467 4.780 4.320 -0.012 0.000 0.209 150 A C 1.070 178.690 177.584 0.060 0.000 1.187 150 A CA 0.469 52.509 52.037 0.006 0.000 0.823 150 A CB -0.150 18.874 19.000 0.041 0.000 0.846 150 A HN 0.344 nan 8.150 nan 0.000 0.486 151 S N -1.608 114.092 115.700 0.001 0.000 2.745 151 S HA 0.741 5.204 4.470 -0.012 0.000 0.292 151 S C -1.114 173.358 174.600 -0.213 0.000 1.133 151 S CA -0.222 58.041 58.200 0.104 0.000 0.998 151 S CB 0.575 63.946 63.200 0.286 0.000 1.087 151 S HN 0.316 nan 8.310 nan 0.000 0.551 152 Y N 0.404 120.738 120.300 0.056 0.000 2.477 152 Y HA 0.613 5.163 4.550 -0.000 0.000 0.347 152 Y C -0.309 175.644 175.900 0.088 0.000 0.981 152 Y CA -0.910 57.156 58.100 -0.056 0.000 1.033 152 Y CB 1.693 40.034 38.460 -0.198 0.000 1.245 152 Y HN 0.507 nan 8.280 nan 0.000 0.455 153 M N 3.176 122.871 119.600 0.158 0.000 2.294 153 M HA 0.759 5.232 4.480 -0.012 0.000 0.335 153 M C -2.066 174.294 176.300 0.100 0.000 1.079 153 M CA -0.768 54.621 55.300 0.148 0.000 0.982 153 M CB 1.299 33.916 32.600 0.029 0.000 1.651 153 M HN 0.315 nan 8.290 nan 0.000 0.437 154 V N 4.581 124.561 119.914 0.110 0.000 2.487 154 V HA 1.005 5.118 4.120 -0.012 0.000 0.298 154 V C 0.188 176.326 176.094 0.074 0.000 1.028 154 V CA -0.340 62.008 62.300 0.080 0.000 0.860 154 V CB 1.084 32.947 31.823 0.067 0.000 0.991 154 V HN 1.018 nan 8.190 nan 0.000 0.427 155 G N 2.511 111.345 108.800 0.057 0.000 2.608 155 G HA2 0.545 4.498 3.960 -0.012 0.000 0.291 155 G HA3 0.545 4.498 3.960 -0.012 0.000 0.291 155 G C -0.605 174.316 174.900 0.035 0.000 1.425 155 G CA -0.052 45.077 45.100 0.047 0.000 0.787 155 G HN 0.586 nan 8.290 nan 0.000 0.484 156 D N -0.972 119.442 120.400 0.023 0.000 2.369 156 D HA 0.156 4.789 4.640 -0.012 0.000 0.211 156 D C 0.397 176.703 176.300 0.010 0.000 1.077 156 D CA 0.310 54.319 54.000 0.014 0.000 0.842 156 D CB 0.642 41.443 40.800 0.000 0.000 0.947 156 D HN 0.286 nan 8.370 nan 0.000 0.509 157 K N -0.030 120.376 120.400 0.011 0.000 2.385 157 K HA 0.242 4.555 4.320 -0.012 0.000 0.248 157 K C 0.368 176.969 176.600 0.002 0.000 0.955 157 K CA -0.979 55.312 56.287 0.005 0.000 0.816 157 K CB 2.767 35.270 32.500 0.005 0.000 1.250 157 K HN -0.182 nan 8.250 nan 0.000 0.434 158 L N 2.862 124.083 121.223 -0.003 0.000 2.034 158 L HA -0.272 4.061 4.340 -0.012 0.000 0.217 158 L C 2.239 179.098 176.870 -0.019 0.000 1.077 158 L CA 2.185 57.018 54.840 -0.011 0.000 0.769 158 L CB -0.556 41.495 42.059 -0.013 0.000 0.890 158 L HN 0.876 nan 8.230 nan 0.000 0.435 159 E N -1.633 118.557 120.200 -0.017 0.000 2.209 159 E HA -0.271 4.072 4.350 -0.012 0.000 0.196 159 E C 1.418 178.005 176.600 -0.022 0.000 0.993 159 E CA 1.579 57.964 56.400 -0.024 0.000 0.819 159 E CB -0.627 29.067 29.700 -0.010 0.000 0.745 159 E HN 0.621 nan 8.360 nan 0.000 0.477 160 D N 0.677 121.071 120.400 -0.009 0.000 2.123 160 D HA -0.101 4.532 4.640 -0.012 0.000 0.200 160 D C 2.088 178.372 176.300 -0.028 0.000 0.976 160 D CA 1.143 55.138 54.000 -0.007 0.000 0.831 160 D CB -0.068 40.740 40.800 0.014 0.000 0.974 160 D HN 0.277 nan 8.370 nan 0.000 0.469 161 M N 0.712 120.296 119.600 -0.026 0.000 2.156 161 M HA -0.067 4.406 4.480 -0.012 0.000 0.264 161 M C 2.150 178.416 176.300 -0.056 0.000 1.067 161 M CA 1.195 56.472 55.300 -0.038 0.000 1.131 161 M CB -1.055 31.530 32.600 -0.025 0.000 1.368 161 M HN 0.036 nan 8.290 nan 0.000 0.416 162 Q N -0.009 119.758 119.800 -0.055 0.000 2.119 162 Q HA -0.061 4.271 4.340 -0.012 0.000 0.201 162 Q C 2.255 178.204 176.000 -0.084 0.000 0.972 162 Q CA 1.625 57.386 55.803 -0.069 0.000 0.847 162 Q CB -0.269 28.425 28.738 -0.073 0.000 0.903 162 Q HN 0.570 nan 8.270 nan 0.000 0.433 163 A N 1.152 123.923 122.820 -0.082 0.000 1.902 163 A HA -0.141 4.172 4.320 -0.012 0.000 0.217 163 A C 2.284 179.787 177.584 -0.135 0.000 1.181 163 A CA 1.616 53.595 52.037 -0.097 0.000 0.623 163 A CB -0.729 18.223 19.000 -0.079 0.000 0.818 163 A HN 0.400 nan 8.150 nan 0.000 0.443 164 A N -0.700 122.039 122.820 -0.134 0.000 1.877 164 A HA -0.024 4.289 4.320 -0.012 0.000 0.216 164 A C 2.341 179.840 177.584 -0.142 0.000 1.186 164 A CA 1.778 53.716 52.037 -0.164 0.000 0.620 164 A CB -1.205 17.718 19.000 -0.128 0.000 0.822 164 A HN 0.856 nan 8.150 nan 0.000 0.443 165 V N -0.013 119.836 119.914 -0.109 0.000 2.332 165 V HA -0.208 3.905 4.120 -0.012 0.000 0.248 165 V C 2.754 178.794 176.094 -0.090 0.000 1.055 165 V CA 2.478 64.722 62.300 -0.093 0.000 1.038 165 V CB -0.860 30.918 31.823 -0.074 0.000 0.651 165 V HN 0.612 nan 8.190 nan 0.000 0.450 166 A N -0.189 122.576 122.820 -0.092 0.000 1.933 166 A HA -0.007 4.306 4.320 -0.012 0.000 0.218 166 A C 2.252 179.780 177.584 -0.093 0.000 1.175 166 A CA 2.041 54.028 52.037 -0.083 0.000 0.628 166 A CB -0.854 18.099 19.000 -0.078 0.000 0.814 166 A HN 0.958 nan 8.150 nan 0.000 0.444 167 A N -1.678 121.064 122.820 -0.130 0.000 2.251 167 A HA 0.283 4.596 4.320 -0.012 0.000 0.209 167 A C 0.896 178.399 177.584 -0.134 0.000 1.187 167 A CA 0.771 52.715 52.037 -0.154 0.000 0.823 167 A CB -0.522 18.324 19.000 -0.257 0.000 0.846 167 A HN 0.670 nan 8.150 nan 0.000 0.486 168 N N -1.371 117.261 118.700 -0.114 0.000 2.780 168 N HA -0.137 4.596 4.740 -0.012 0.000 0.248 168 N C -0.572 174.874 175.510 -0.106 0.000 1.102 168 N CA 0.821 53.814 53.050 -0.095 0.000 0.697 168 N CB -1.959 36.486 38.487 -0.070 0.000 1.028 168 N HN 0.154 nan 8.380 nan 0.000 0.554 169 V N 0.266 120.098 119.914 -0.137 0.000 2.479 169 V HA 0.246 4.359 4.120 -0.012 0.000 0.281 169 V C 2.162 178.158 176.094 -0.163 0.000 1.031 169 V CA 0.630 62.850 62.300 -0.133 0.000 1.038 169 V CB 0.805 32.535 31.823 -0.155 0.000 0.981 169 V HN 0.490 nan 8.190 nan 0.000 0.478 170 G N 4.721 113.409 108.800 -0.187 0.000 2.469 170 G HA2 -0.140 3.813 3.960 -0.012 0.000 0.219 170 G HA3 -0.140 3.813 3.960 -0.012 0.000 0.219 170 G C 0.647 175.340 174.900 -0.346 0.000 1.150 170 G CA 1.030 45.984 45.100 -0.244 0.000 0.763 170 G HN 0.631 nan 8.290 nan 0.000 0.561 171 T N 0.313 114.564 114.554 -0.505 0.000 2.879 171 T HA 0.512 4.854 4.350 -0.012 0.000 0.290 171 T C -0.907 173.547 174.700 -0.410 0.000 0.993 171 T CA -0.624 61.114 62.100 -0.603 0.000 0.975 171 T CB 2.173 70.401 68.868 -1.067 0.000 0.981 171 T HN 0.097 nan 8.240 nan 0.000 0.439 172 K N 2.331 122.543 120.400 -0.315 0.000 2.293 172 K HA 0.651 4.964 4.320 -0.012 0.000 0.267 172 K C -0.992 175.543 176.600 -0.109 0.000 1.010 172 K CA -0.770 55.422 56.287 -0.158 0.000 0.875 172 K CB 1.777 34.212 32.500 -0.108 0.000 1.106 172 K HN 0.286 nan 8.250 nan 0.000 0.450 173 V N 4.894 124.794 119.914 -0.023 0.000 2.378 173 V HA 0.313 4.426 4.120 -0.012 0.000 0.288 173 V C -0.268 175.876 176.094 0.084 0.000 1.016 173 V CA -0.894 61.455 62.300 0.081 0.000 0.840 173 V CB 1.387 33.291 31.823 0.135 0.000 0.994 173 V HN 0.694 nan 8.190 nan 0.000 0.431 174 L N 5.772 127.055 121.223 0.100 0.000 2.325 174 L HA 0.723 5.056 4.340 -0.012 0.000 0.279 174 L C -0.260 176.658 176.870 0.079 0.000 1.054 174 L CA -0.497 54.386 54.840 0.072 0.000 0.804 174 L CB 1.978 44.074 42.059 0.062 0.000 1.200 174 L HN 0.653 nan 8.230 nan 0.000 0.436 175 V N 1.583 121.530 119.914 0.056 0.000 2.919 175 V HA 0.529 4.642 4.120 -0.012 0.000 0.316 175 V C 0.445 176.556 176.094 0.028 0.000 1.077 175 V CA -0.865 61.463 62.300 0.047 0.000 0.977 175 V CB 1.834 33.681 31.823 0.041 0.000 1.039 175 V HN 0.781 nan 8.190 nan 0.000 0.441 176 R N 0.459 120.972 120.500 0.022 0.000 2.359 176 R HA 0.122 4.455 4.340 -0.012 0.000 0.231 176 R C 1.393 177.693 176.300 0.001 0.000 0.913 176 R CA 0.726 56.833 56.100 0.012 0.000 1.075 176 R CB 0.038 30.345 30.300 0.012 0.000 1.087 176 R HN 0.992 nan 8.270 nan 0.000 0.515 177 T N -3.242 111.310 114.554 -0.002 0.000 3.100 177 T HA 0.134 4.477 4.350 -0.012 0.000 0.253 177 T C 1.228 175.906 174.700 -0.036 0.000 1.118 177 T CA 0.405 62.495 62.100 -0.016 0.000 1.058 177 T CB 0.584 69.444 68.868 -0.013 0.000 0.953 177 T HN 0.226 nan 8.240 nan 0.000 0.515 178 G N 1.342 110.123 108.800 -0.031 0.000 3.434 178 G HA2 0.401 4.354 3.960 -0.012 0.000 0.197 178 G HA3 0.401 4.354 3.960 -0.012 0.000 0.197 178 G C -0.586 174.293 174.900 -0.035 0.000 1.559 178 G CA -0.827 44.245 45.100 -0.046 0.000 0.852 178 G HN 0.134 nan 8.290 nan 0.000 0.682 179 K N 2.011 122.394 120.400 -0.029 0.000 2.447 179 K HA 0.164 4.477 4.320 -0.012 0.000 0.281 179 K C -2.319 174.275 176.600 -0.011 0.000 1.031 179 K CA -1.189 55.086 56.287 -0.020 0.000 1.019 179 K CB 0.652 33.142 32.500 -0.018 0.000 0.918 179 K HN 0.060 nan 8.250 nan 0.000 0.476 180 P HA -0.094 nan 4.420 nan 0.000 0.253 180 P C 0.189 177.488 177.300 -0.001 0.000 1.159 180 P CA 0.210 63.308 63.100 -0.003 0.000 0.779 180 P CB -0.105 31.593 31.700 -0.002 0.000 0.745 181 I N 0.945 121.516 120.570 0.003 0.000 2.752 181 I HA 0.173 4.336 4.170 -0.012 0.000 0.287 181 I C 0.650 176.770 176.117 0.005 0.000 1.188 181 I CA -0.382 60.922 61.300 0.006 0.000 1.427 181 I CB 0.397 38.404 38.000 0.012 0.000 1.365 181 I HN 0.253 nan 8.210 nan 0.000 0.585 182 T N 2.077 116.634 114.554 0.005 0.000 2.899 182 T HA 0.428 4.771 4.350 -0.012 0.000 0.284 182 T C -1.730 172.974 174.700 0.006 0.000 1.004 182 T CA -1.596 60.506 62.100 0.004 0.000 1.043 182 T CB 1.319 70.188 68.868 0.002 0.000 1.013 182 T HN 0.538 nan 8.240 nan 0.000 0.518 183 P HA 0.010 nan 4.420 nan 0.000 0.219 183 P C 1.131 178.434 177.300 0.005 0.000 1.150 183 P CA 0.831 63.935 63.100 0.006 0.000 0.814 183 P CB 0.078 31.781 31.700 0.005 0.000 0.787 184 E N 0.240 120.441 120.200 0.002 0.000 2.051 184 E HA -0.136 4.207 4.350 -0.012 0.000 0.192 184 E C 2.199 178.798 176.600 -0.001 0.000 0.991 184 E CA 1.628 58.027 56.400 -0.002 0.000 0.799 184 E CB -1.351 28.345 29.700 -0.005 0.000 0.748 184 E HN 0.151 nan 8.360 nan 0.000 0.449 185 A N 0.918 123.739 122.820 0.001 0.000 1.902 185 A HA -0.280 4.033 4.320 -0.012 0.000 0.217 185 A C 2.197 179.787 177.584 0.011 0.000 1.181 185 A CA 1.843 53.882 52.037 0.003 0.000 0.623 185 A CB -0.571 18.433 19.000 0.006 0.000 0.818 185 A HN 0.314 nan 8.150 nan 0.000 0.443 186 E N -0.138 120.071 120.200 0.015 0.000 2.077 186 E HA -0.235 4.108 4.350 -0.012 0.000 0.193 186 E C 1.750 178.364 176.600 0.024 0.000 0.989 186 E CA 1.250 57.664 56.400 0.025 0.000 0.800 186 E CB -0.153 29.561 29.700 0.023 0.000 0.746 186 E HN 0.558 nan 8.360 nan 0.000 0.452 187 N N 0.651 119.360 118.700 0.015 0.000 2.061 187 N HA -0.203 4.530 4.740 -0.012 0.000 0.193 187 N C 1.583 177.097 175.510 0.008 0.000 1.030 187 N CA 1.711 54.768 53.050 0.011 0.000 0.856 187 N CB -0.538 37.951 38.487 0.004 0.000 1.023 187 N HN 0.265 nan 8.380 nan 0.000 0.424 188 A N 0.079 122.900 122.820 0.001 0.000 2.119 188 A HA 0.376 4.689 4.320 -0.012 0.000 0.216 188 A C 1.082 178.661 177.584 -0.008 0.000 1.152 188 A CA 0.606 52.638 52.037 -0.009 0.000 0.708 188 A CB -0.366 18.623 19.000 -0.019 0.000 0.805 188 A HN 0.331 nan 8.150 nan 0.000 0.460 189 A N 0.064 122.890 122.820 0.010 0.000 2.371 189 A HA 0.425 4.738 4.320 -0.012 0.000 0.257 189 A C 0.505 178.111 177.584 0.036 0.000 1.089 189 A CA -0.101 51.948 52.037 0.020 0.000 0.794 189 A CB 0.326 19.356 19.000 0.051 0.000 1.029 189 A HN 0.313 nan 8.150 nan 0.000 0.488 190 D N 0.441 120.847 120.400 0.010 0.000 2.120 190 D HA -0.016 4.616 4.640 -0.012 0.000 0.202 190 D C -0.203 176.288 176.300 0.317 0.000 0.972 190 D CA 1.248 55.285 54.000 0.061 0.000 0.837 190 D CB 0.042 40.765 40.800 -0.129 0.000 0.989 190 D HN 0.626 nan 8.370 nan 0.000 0.469 191 W N 0.664 121.985 121.300 0.035 0.000 2.706 191 W HA 0.512 5.164 4.660 -0.014 0.000 0.346 191 W C -0.566 175.969 176.519 0.026 0.000 1.071 191 W CA -1.051 56.316 57.345 0.036 0.000 1.206 191 W CB 0.898 30.390 29.460 0.054 0.000 1.413 191 W HN -0.455 nan 8.180 nan 0.000 0.542 192 V N 4.307 124.364 119.914 0.239 0.000 2.407 192 V HA 0.477 4.590 4.120 -0.012 0.000 0.291 192 V C -0.195 175.960 176.094 0.101 0.000 1.018 192 V CA -0.809 61.574 62.300 0.138 0.000 0.842 192 V CB 1.049 32.922 31.823 0.083 0.000 0.996 192 V HN 0.357 nan 8.190 nan 0.000 0.426 193 L N 3.216 124.499 121.223 0.100 0.000 2.319 193 L HA 0.602 4.935 4.340 -0.012 0.000 0.267 193 L C 1.113 178.006 176.870 0.039 0.000 1.011 193 L CA -0.850 54.026 54.840 0.059 0.000 0.818 193 L CB 1.806 43.913 42.059 0.080 0.000 1.316 193 L HN 0.420 nan 8.230 nan 0.000 0.432 194 N N 0.041 118.753 118.700 0.019 0.000 2.149 194 N HA -0.102 4.631 4.740 -0.012 0.000 0.188 194 N C 0.377 175.898 175.510 0.018 0.000 1.019 194 N CA 0.867 53.925 53.050 0.014 0.000 0.857 194 N CB 0.134 38.623 38.487 0.005 0.000 0.997 194 N HN 0.588 nan 8.380 nan 0.000 0.426 195 S N -1.578 114.135 115.700 0.022 0.000 2.567 195 S HA 0.245 4.708 4.470 -0.012 0.000 0.270 195 S C 0.293 174.910 174.600 0.029 0.000 1.152 195 S CA -0.739 57.475 58.200 0.023 0.000 0.835 195 S CB 0.558 63.769 63.200 0.017 0.000 1.115 195 S HN -0.040 nan 8.310 nan 0.000 0.459 196 L N 4.025 125.267 121.223 0.031 0.000 2.127 196 L HA 0.160 4.493 4.340 -0.012 0.000 0.211 196 L C 2.438 179.316 176.870 0.013 0.000 1.089 196 L CA 2.906 57.762 54.840 0.026 0.000 0.757 196 L CB -1.163 40.917 42.059 0.035 0.000 0.899 196 L HN 0.906 nan 8.230 nan 0.000 0.434 197 A N -0.863 121.966 122.820 0.016 0.000 2.032 197 A HA -0.229 4.084 4.320 -0.012 0.000 0.221 197 A C 1.877 179.460 177.584 -0.002 0.000 1.165 197 A CA 1.978 54.020 52.037 0.007 0.000 0.645 197 A CB -0.720 18.287 19.000 0.011 0.000 0.807 197 A HN 0.620 nan 8.150 nan 0.000 0.453 198 D N -0.863 119.538 120.400 0.001 0.000 2.355 198 D HA 0.011 4.644 4.640 -0.012 0.000 0.218 198 D C 1.624 177.919 176.300 -0.009 0.000 1.004 198 D CA 0.250 54.246 54.000 -0.007 0.000 0.880 198 D CB 0.061 40.857 40.800 -0.007 0.000 0.911 198 D HN 0.380 nan 8.370 nan 0.000 0.528 199 L N 1.702 122.922 121.223 -0.005 0.000 1.994 199 L HA -0.053 4.280 4.340 -0.012 0.000 0.208 199 L C -0.909 175.932 176.870 -0.048 0.000 1.071 199 L CA 2.041 56.873 54.840 -0.013 0.000 0.745 199 L CB -1.332 40.690 42.059 -0.062 0.000 0.892 199 L HN -0.093 nan 8.230 nan 0.000 0.431 200 P HA -0.200 nan 4.420 nan 0.000 0.215 200 P C 1.519 178.812 177.300 -0.012 0.000 1.157 200 P CA 1.418 64.495 63.100 -0.039 0.000 0.874 200 P CB -0.130 31.560 31.700 -0.017 0.000 0.790 201 Q N -0.895 118.894 119.800 -0.018 0.000 2.124 201 Q HA -0.110 4.223 4.340 -0.012 0.000 0.202 201 Q C 2.222 178.195 176.000 -0.044 0.000 0.977 201 Q CA 1.832 57.621 55.803 -0.023 0.000 0.850 201 Q CB -1.053 27.667 28.738 -0.031 0.000 0.901 201 Q HN 0.179 nan 8.270 nan 0.000 0.429 202 A N 0.690 123.470 122.820 -0.067 0.000 1.902 202 A HA -0.155 4.158 4.320 -0.012 0.000 0.217 202 A C 2.155 179.696 177.584 -0.072 0.000 1.181 202 A CA 1.150 53.088 52.037 -0.166 0.000 0.623 202 A CB -0.623 18.238 19.000 -0.232 0.000 0.818 202 A HN 0.320 nan 8.150 nan 0.000 0.443 203 I N -0.690 119.930 120.570 0.084 0.000 2.202 203 I HA -0.256 3.907 4.170 -0.012 0.000 0.242 203 I C 2.434 178.644 176.117 0.156 0.000 1.091 203 I CA 1.575 62.992 61.300 0.196 0.000 1.368 203 I CB -0.299 37.721 38.000 0.033 0.000 1.058 203 I HN 0.270 nan 8.210 nan 0.000 0.410 204 K N 0.661 121.113 120.400 0.087 0.000 2.103 204 K HA -0.201 4.112 4.320 -0.012 0.000 0.207 204 K C 1.236 177.864 176.600 0.048 0.000 1.048 204 K CA 1.091 57.420 56.287 0.069 0.000 0.930 204 K CB -0.152 32.372 32.500 0.040 0.000 0.716 204 K HN 0.048 nan 8.250 nan 0.000 0.444 205 K N 0.000 120.407 120.400 0.012 0.000 2.780 205 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 205 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 205 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543