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 1u5t_1_A DATA FIRST_RESID 20 DATA SEQUENCE VNKTILEKQS VELRDQLMVF QERLVEFAKK HNSELQASPE FRSKFMHMCS DATA SEQUENCE SIGIDPLSLF DRDKHLFTVN DFYYEVCLKV IEICRQTKDM NGGVISFQEL DATA SEQUENCE EKVHFRKLNV GLDDLEKSID MLKSLECFEI FQIRGKKFLR SVPNELTSDQ DATA SEQUENCE TKILEICSIL GYSSISLLKA NLGWEAVRSK SALDEMVANG LLWIDYQGGA DATA SEQUENCE EALYWDPSWI TRQ 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 20 V HA 0.000 nan 4.120 nan 0.000 0.244 20 V C 0.000 176.094 176.094 0.000 0.000 1.182 20 V CA 0.000 62.300 62.300 0.000 0.000 1.235 20 V CB 0.000 31.823 31.823 0.000 0.000 1.184 21 N N 1.623 120.323 118.700 0.000 0.000 2.461 21 N HA 0.542 5.283 4.740 0.002 0.000 0.284 21 N C -0.096 175.414 175.510 0.001 0.000 1.049 21 N CA -0.240 52.810 53.050 0.001 0.000 0.889 21 N CB 2.428 40.916 38.487 0.001 0.000 1.365 21 N HN 0.397 nan 8.380 nan 0.000 0.499 22 K N 1.262 121.662 120.400 0.001 0.000 2.824 22 K HA 0.114 4.435 4.320 0.002 0.000 0.178 22 K C 0.822 177.422 176.600 0.001 0.000 1.749 22 K CA 0.070 56.357 56.287 0.001 0.000 1.342 22 K CB 0.383 32.884 32.500 0.001 0.000 1.902 22 K HN 0.287 nan 8.250 nan 0.000 0.618 23 T N 2.005 116.560 114.554 0.001 0.000 3.040 23 T HA 0.151 4.502 4.350 0.002 0.000 0.252 23 T C 1.395 176.096 174.700 0.002 0.000 1.064 23 T CA 0.236 62.337 62.100 0.002 0.000 1.110 23 T CB 0.213 69.082 68.868 0.002 0.000 0.921 23 T HN 0.012 nan 8.240 nan 0.000 0.480 24 I N 2.478 123.049 120.570 0.002 0.000 3.055 24 I HA -0.086 4.085 4.170 0.002 0.000 0.277 24 I C 1.622 177.740 176.117 0.002 0.000 1.306 24 I CA 1.363 62.664 61.300 0.002 0.000 1.426 24 I CB -1.193 36.808 38.000 0.001 0.000 1.081 24 I HN 0.404 nan 8.210 nan 0.000 0.502 25 L N -1.759 119.466 121.223 0.002 0.000 2.753 25 L HA 0.244 4.586 4.340 0.002 0.000 0.238 25 L C 1.944 178.816 176.870 0.003 0.000 1.028 25 L CA -0.042 54.800 54.840 0.003 0.000 0.966 25 L CB -0.856 41.204 42.059 0.003 0.000 1.681 25 L HN 0.058 nan 8.230 nan 0.000 0.511 26 E N 2.213 122.415 120.200 0.003 0.000 2.396 26 E HA -0.217 4.134 4.350 0.002 0.000 0.200 26 E C 1.445 178.047 176.600 0.003 0.000 1.023 26 E CA 1.287 57.688 56.400 0.003 0.000 0.857 26 E CB -0.238 29.463 29.700 0.002 0.000 0.775 26 E HN 0.637 nan 8.360 nan 0.000 0.525 27 K N 0.674 121.076 120.400 0.003 0.000 2.044 27 K HA -0.053 4.268 4.320 0.002 0.000 0.204 27 K C 2.298 178.901 176.600 0.005 0.000 1.045 27 K CA 1.200 57.490 56.287 0.004 0.000 0.951 27 K CB -0.058 32.444 32.500 0.003 0.000 0.738 27 K HN 0.121 nan 8.250 nan 0.000 0.443 28 Q N 0.827 120.630 119.800 0.005 0.000 2.197 28 Q HA -0.161 4.181 4.340 0.002 0.000 0.207 28 Q C 2.063 178.068 176.000 0.008 0.000 0.984 28 Q CA 1.375 57.182 55.803 0.006 0.000 0.869 28 Q CB -0.140 28.602 28.738 0.007 0.000 0.906 28 Q HN 0.202 nan 8.270 nan 0.000 0.426 29 S N 0.699 116.403 115.700 0.007 0.000 2.444 29 S HA -0.225 4.246 4.470 0.002 0.000 0.225 29 S C 2.218 176.823 174.600 0.009 0.000 1.042 29 S CA 1.827 60.031 58.200 0.008 0.000 1.132 29 S CB -0.953 62.251 63.200 0.006 0.000 1.099 29 S HN 0.504 nan 8.310 nan 0.000 0.417 30 V N 1.100 121.019 119.914 0.008 0.000 2.311 30 V HA -0.306 3.815 4.120 0.002 0.000 0.259 30 V C 2.032 178.132 176.094 0.010 0.000 1.086 30 V CA 2.389 64.694 62.300 0.008 0.000 1.078 30 V CB -0.932 30.895 31.823 0.007 0.000 0.668 30 V HN 0.412 nan 8.190 nan 0.000 0.452 31 E N -0.278 119.928 120.200 0.010 0.000 2.112 31 E HA -0.048 4.303 4.350 0.002 0.000 0.190 31 E C 2.134 178.743 176.600 0.016 0.000 0.979 31 E CA 1.143 57.550 56.400 0.011 0.000 0.814 31 E CB -0.214 29.491 29.700 0.008 0.000 0.762 31 E HN 0.553 nan 8.360 nan 0.000 0.460 32 L N 2.165 123.398 121.223 0.016 0.000 1.971 32 L HA -0.239 4.103 4.340 0.002 0.000 0.215 32 L C 2.444 179.331 176.870 0.028 0.000 1.072 32 L CA 1.913 56.766 54.840 0.023 0.000 0.758 32 L CB -1.009 41.062 42.059 0.020 0.000 0.889 32 L HN 0.032 nan 8.230 nan 0.000 0.433 33 R N -0.593 119.920 120.500 0.022 0.000 2.191 33 R HA -0.298 4.044 4.340 0.002 0.000 0.248 33 R C 1.970 178.288 176.300 0.029 0.000 1.127 33 R CA 2.544 58.656 56.100 0.021 0.000 0.943 33 R CB -0.584 29.725 30.300 0.015 0.000 0.891 33 R HN 0.512 nan 8.270 nan 0.000 0.439 34 D N -0.256 120.159 120.400 0.026 0.000 2.182 34 D HA -0.230 4.411 4.640 0.002 0.000 0.193 34 D C 1.958 178.283 176.300 0.042 0.000 0.999 34 D CA 1.753 55.770 54.000 0.028 0.000 0.850 34 D CB -0.307 40.504 40.800 0.019 0.000 0.994 34 D HN 0.309 nan 8.370 nan 0.000 0.450 35 Q N -0.625 119.198 119.800 0.039 0.000 2.250 35 Q HA -0.250 4.091 4.340 0.002 0.000 0.215 35 Q C 2.203 178.271 176.000 0.113 0.000 1.002 35 Q CA 1.321 57.154 55.803 0.051 0.000 0.910 35 Q CB -0.170 28.596 28.738 0.046 0.000 0.939 35 Q HN 0.382 nan 8.270 nan 0.000 0.416 36 L N -1.229 120.060 121.223 0.109 0.000 2.084 36 L HA -0.107 4.234 4.340 0.002 0.000 0.202 36 L C 2.346 179.282 176.870 0.111 0.000 1.074 36 L CA 0.424 55.345 54.840 0.134 0.000 0.757 36 L CB -0.356 41.745 42.059 0.069 0.000 0.918 36 L HN 0.336 nan 8.230 nan 0.000 0.444 37 M N -0.001 119.640 119.600 0.068 0.000 2.337 37 M HA -0.154 4.327 4.480 0.002 0.000 0.261 37 M C 1.705 178.049 176.300 0.072 0.000 1.067 37 M CA 1.626 56.958 55.300 0.053 0.000 1.074 37 M CB -0.511 32.110 32.600 0.036 0.000 1.395 37 M HN -0.026 nan 8.290 nan 0.000 0.431 38 V N -1.063 118.904 119.914 0.088 0.000 2.261 38 V HA -0.209 3.912 4.120 0.002 0.000 0.235 38 V C 1.998 178.188 176.094 0.161 0.000 1.044 38 V CA 1.823 64.175 62.300 0.087 0.000 1.007 38 V CB -1.162 30.689 31.823 0.046 0.000 0.647 38 V HN 0.469 nan 8.190 nan 0.000 0.462 39 F N 0.282 120.243 119.950 0.019 0.000 2.192 39 F HA -0.420 4.108 4.527 0.001 0.000 0.300 39 F C 2.558 178.376 175.800 0.030 0.000 1.051 39 F CA 2.194 60.210 58.000 0.026 0.000 1.309 39 F CB 0.190 39.198 39.000 0.014 0.000 1.056 39 F HN 0.290 nan 8.300 nan 0.000 0.505 40 Q N 0.491 120.444 119.800 0.255 0.000 1.990 40 Q HA -0.199 4.142 4.340 0.002 0.000 0.195 40 Q C 2.096 178.169 176.000 0.121 0.000 0.977 40 Q CA 1.295 57.170 55.803 0.120 0.000 0.828 40 Q CB -0.322 28.443 28.738 0.044 0.000 0.896 40 Q HN 0.588 nan 8.270 nan 0.000 0.447 41 E N 0.097 120.355 120.200 0.097 0.000 2.339 41 E HA -0.290 4.061 4.350 0.002 0.000 0.201 41 E C 1.854 178.518 176.600 0.107 0.000 1.015 41 E CA 1.121 57.569 56.400 0.082 0.000 0.841 41 E CB -0.173 29.565 29.700 0.063 0.000 0.754 41 E HN 0.176 nan 8.360 nan 0.000 0.508 42 R N 0.839 121.428 120.500 0.149 0.000 2.054 42 R HA -0.047 4.294 4.340 0.002 0.000 0.223 42 R C 2.322 178.759 176.300 0.227 0.000 1.176 42 R CA 0.762 56.968 56.100 0.176 0.000 0.934 42 R CB -0.612 29.808 30.300 0.199 0.000 0.828 42 R HN 0.109 nan 8.270 nan 0.000 0.441 43 L N 1.565 122.964 121.223 0.293 0.000 2.085 43 L HA -0.226 4.115 4.340 0.002 0.000 0.218 43 L C 2.456 179.447 176.870 0.201 0.000 1.080 43 L CA 2.266 57.280 54.840 0.290 0.000 0.776 43 L CB -1.278 40.888 42.059 0.179 0.000 0.891 43 L HN 0.469 nan 8.230 nan 0.000 0.437 44 V N -1.586 118.404 119.914 0.126 0.000 2.490 44 V HA -0.231 3.891 4.120 0.002 0.000 0.250 44 V C 2.273 178.402 176.094 0.059 0.000 1.061 44 V CA 1.695 64.034 62.300 0.064 0.000 1.064 44 V CB -0.973 30.884 31.823 0.056 0.000 0.670 44 V HN 0.675 nan 8.190 nan 0.000 0.461 45 E N 0.402 120.669 120.200 0.111 0.000 2.042 45 E HA -0.184 4.167 4.350 0.002 0.000 0.189 45 E C 2.199 178.907 176.600 0.180 0.000 0.974 45 E CA 1.006 57.482 56.400 0.127 0.000 0.806 45 E CB -0.796 28.981 29.700 0.129 0.000 0.769 45 E HN 0.439 nan 8.360 nan 0.000 0.451 46 F N 2.761 122.727 119.950 0.026 0.000 2.176 46 F HA -0.234 4.294 4.527 0.002 0.000 0.301 46 F C 1.952 177.591 175.800 -0.269 0.000 1.071 46 F CA 1.385 59.350 58.000 -0.058 0.000 1.289 46 F CB -0.781 38.222 39.000 0.004 0.000 1.028 46 F HN 0.133 nan 8.300 nan 0.000 0.494 47 A N 0.417 123.067 122.820 -0.282 0.000 1.871 47 A HA -0.034 4.287 4.320 0.002 0.000 0.211 47 A C 2.230 179.755 177.584 -0.098 0.000 1.207 47 A CA 0.764 52.485 52.037 -0.526 0.000 0.620 47 A CB -0.631 17.915 19.000 -0.757 0.000 0.860 47 A HN 0.163 nan 8.150 nan 0.000 0.450 48 K N 0.107 120.510 120.400 0.005 0.000 2.189 48 K HA -0.216 4.105 4.320 0.002 0.000 0.207 48 K C 1.941 178.625 176.600 0.140 0.000 1.046 48 K CA 1.541 57.876 56.287 0.080 0.000 0.928 48 K CB -0.108 32.444 32.500 0.087 0.000 0.720 48 K HN 0.375 nan 8.250 nan 0.000 0.458 49 K N 0.585 121.131 120.400 0.243 0.000 2.017 49 K HA -0.074 4.248 4.320 0.002 0.000 0.207 49 K C 0.800 177.604 176.600 0.342 0.000 1.035 49 K CA 1.105 57.586 56.287 0.323 0.000 0.947 49 K CB -0.387 32.397 32.500 0.474 0.000 0.749 49 K HN 0.156 nan 8.250 nan 0.000 0.443 50 H N 2.380 121.544 119.070 0.157 0.000 4.635 50 H HA 0.073 4.631 4.556 0.003 0.000 0.197 50 H C 0.872 176.244 175.328 0.074 0.000 1.041 50 H CA -0.047 56.103 56.048 0.171 0.000 1.280 50 H CB -1.268 28.759 29.762 0.443 0.000 1.415 50 H HN 0.261 nan 8.280 nan 0.000 0.875 51 N N 0.000 118.792 118.700 0.153 0.000 2.322 51 N HA -0.168 4.573 4.740 0.002 0.000 0.189 51 N C 1.325 176.834 175.510 -0.003 0.000 1.012 51 N CA 1.658 54.753 53.050 0.075 0.000 0.880 51 N CB 0.199 38.789 38.487 0.171 0.000 0.967 51 N HN 0.569 nan 8.380 nan 0.000 0.439 52 S N -0.982 114.732 115.700 0.024 0.000 2.619 52 S HA 0.198 4.669 4.470 0.002 0.000 0.238 52 S C 1.389 175.993 174.600 0.008 0.000 1.068 52 S CA -0.376 57.808 58.200 -0.027 0.000 0.926 52 S CB 0.185 63.365 63.200 -0.034 0.000 0.864 52 S HN -0.082 nan 8.310 nan 0.000 0.493 53 E N 1.361 121.613 120.200 0.087 0.000 2.396 53 E HA 0.090 4.441 4.350 0.002 0.000 0.200 53 E C 1.444 178.289 176.600 0.408 0.000 1.023 53 E CA 0.518 56.984 56.400 0.111 0.000 0.857 53 E CB -0.219 29.461 29.700 -0.033 0.000 0.775 53 E HN 0.395 nan 8.360 nan 0.000 0.525 54 L N -0.332 121.041 121.223 0.249 0.000 2.357 54 L HA 0.033 4.374 4.340 0.002 0.000 0.211 54 L C 2.017 178.749 176.870 -0.231 0.000 1.075 54 L CA 1.002 55.858 54.840 0.026 0.000 0.830 54 L CB -0.120 41.810 42.059 -0.215 0.000 0.996 54 L HN 0.038 nan 8.230 nan 0.000 0.467 55 Q N -0.141 119.509 119.800 -0.250 0.000 2.378 55 Q HA 0.101 4.442 4.340 0.002 0.000 0.205 55 Q C 0.798 176.580 176.000 -0.363 0.000 0.954 55 Q CA 1.402 56.986 55.803 -0.365 0.000 0.901 55 Q CB 0.083 28.662 28.738 -0.267 0.000 0.981 55 Q HN 0.303 nan 8.270 nan 0.000 0.483 56 A N 0.223 122.902 122.820 -0.235 0.000 2.663 56 A HA 0.477 4.799 4.320 0.002 0.000 0.273 56 A C -0.267 177.245 177.584 -0.119 0.000 0.932 56 A CA -0.102 51.826 52.037 -0.181 0.000 1.055 56 A CB 0.419 19.356 19.000 -0.106 0.000 1.206 56 A HN 0.293 nan 8.150 nan 0.000 0.485 57 S N -1.335 114.288 115.700 -0.128 0.000 2.592 57 S HA 0.373 4.844 4.470 0.002 0.000 0.151 57 S C -2.345 172.277 174.600 0.037 0.000 1.280 57 S CA -0.779 57.412 58.200 -0.015 0.000 1.187 57 S CB 0.886 64.119 63.200 0.055 0.000 1.471 57 S HN -0.028 nan 8.310 nan 0.000 0.409 58 P HA -0.283 nan 4.420 nan 0.000 0.224 58 P C 1.390 178.771 177.300 0.135 0.000 1.130 58 P CA 1.947 65.093 63.100 0.077 0.000 0.976 58 P CB 0.081 31.837 31.700 0.094 0.000 0.781 59 E N -1.900 118.389 120.200 0.148 0.000 2.048 59 E HA -0.218 4.134 4.350 0.002 0.000 0.202 59 E C 1.833 178.593 176.600 0.267 0.000 1.021 59 E CA 1.267 57.778 56.400 0.185 0.000 0.825 59 E CB -1.252 28.544 29.700 0.161 0.000 0.756 59 E HN 0.189 nan 8.360 nan 0.000 0.454 60 F N 1.115 121.117 119.950 0.087 0.000 2.161 60 F HA -0.162 4.367 4.527 0.003 0.000 0.300 60 F C 2.182 178.058 175.800 0.127 0.000 1.089 60 F CA 1.358 59.426 58.000 0.112 0.000 1.282 60 F CB -0.333 38.717 39.000 0.084 0.000 1.010 60 F HN -0.138 nan 8.300 nan 0.000 0.485 61 R N -0.073 120.500 120.500 0.121 0.000 2.177 61 R HA -0.209 4.132 4.340 0.002 0.000 0.221 61 R C 2.656 179.003 176.300 0.078 0.000 1.110 61 R CA 2.043 58.188 56.100 0.075 0.000 0.875 61 R CB -1.323 29.041 30.300 0.108 0.000 0.810 61 R HN 0.298 nan 8.270 nan 0.000 0.437 62 S N 0.410 116.171 115.700 0.101 0.000 2.412 62 S HA -0.372 4.099 4.470 0.002 0.000 0.246 62 S C 1.895 176.519 174.600 0.041 0.000 1.073 62 S CA 2.731 60.960 58.200 0.047 0.000 1.186 62 S CB -0.518 62.795 63.200 0.189 0.000 1.084 62 S HN 0.506 nan 8.310 nan 0.000 0.434 63 K N -0.129 120.365 120.400 0.157 0.000 2.020 63 K HA -0.197 4.125 4.320 0.002 0.000 0.212 63 K C 1.858 178.459 176.600 0.002 0.000 1.050 63 K CA 2.013 58.399 56.287 0.165 0.000 0.929 63 K CB -1.029 31.619 32.500 0.247 0.000 0.714 63 K HN 0.444 nan 8.250 nan 0.000 0.443 64 F N 1.191 121.001 119.950 -0.234 0.000 2.481 64 F HA -0.048 4.480 4.527 0.002 0.000 0.297 64 F C 1.590 177.223 175.800 -0.278 0.000 1.095 64 F CA 1.114 58.873 58.000 -0.402 0.000 1.465 64 F CB 0.001 38.578 39.000 -0.706 0.000 1.098 64 F HN 0.099 nan 8.300 nan 0.000 0.585 65 M N -2.088 117.160 119.600 -0.587 0.000 2.838 65 M HA 0.028 4.509 4.480 0.002 0.000 0.251 65 M C 1.693 177.710 176.300 -0.472 0.000 1.393 65 M CA 0.180 55.085 55.300 -0.658 0.000 1.196 65 M CB -0.412 31.900 32.600 -0.479 0.000 1.276 65 M HN -0.117 nan 8.290 nan 0.000 0.541 66 H N 0.450 119.393 119.070 -0.212 0.000 2.561 66 H HA -0.054 4.504 4.556 0.002 0.000 0.289 66 H C 1.477 176.702 175.328 -0.172 0.000 1.054 66 H CA 1.203 57.163 56.048 -0.147 0.000 1.210 66 H CB -0.260 29.459 29.762 -0.071 0.000 1.353 66 H HN 0.443 nan 8.280 nan 0.000 0.601 67 M N -1.377 118.114 119.600 -0.183 0.000 2.530 67 M HA -0.061 4.420 4.480 0.002 0.000 0.245 67 M C 2.629 178.722 176.300 -0.346 0.000 1.198 67 M CA 0.643 55.808 55.300 -0.225 0.000 1.225 67 M CB -0.075 32.391 32.600 -0.223 0.000 1.232 67 M HN 0.095 nan 8.290 nan 0.000 0.494 68 C N 0.967 119.974 119.300 -0.487 0.000 2.396 68 C HA -0.186 4.275 4.460 0.002 0.000 0.279 68 C C 3.145 177.932 174.990 -0.339 0.000 1.229 68 C CA 1.536 60.269 59.018 -0.474 0.000 1.801 68 C CB -1.769 25.606 27.740 -0.608 0.000 2.050 68 C HN 0.752 nan 8.230 nan 0.000 0.491 69 S N 1.251 116.778 115.700 -0.288 0.000 2.387 69 S HA -0.116 4.355 4.470 0.002 0.000 0.226 69 S C 1.705 176.214 174.600 -0.151 0.000 1.026 69 S CA 1.639 59.723 58.200 -0.194 0.000 0.972 69 S CB -0.579 62.533 63.200 -0.146 0.000 0.814 69 S HN 0.648 nan 8.310 nan 0.000 0.477 70 S N 2.573 118.182 115.700 -0.152 0.000 2.348 70 S HA 0.037 4.508 4.470 0.002 0.000 0.221 70 S C 1.855 176.369 174.600 -0.143 0.000 1.033 70 S CA 1.538 59.666 58.200 -0.120 0.000 1.010 70 S CB -0.655 62.479 63.200 -0.110 0.000 0.891 70 S HN 0.512 nan 8.310 nan 0.000 0.442 71 I N 1.170 121.604 120.570 -0.226 0.000 2.179 71 I HA -0.036 4.135 4.170 0.002 0.000 0.242 71 I C 1.380 177.398 176.117 -0.165 0.000 1.088 71 I CA 1.058 62.217 61.300 -0.236 0.000 1.357 71 I CB -0.646 37.119 38.000 -0.393 0.000 1.051 71 I HN 0.519 nan 8.210 nan 0.000 0.409 72 G N 2.086 110.778 108.800 -0.180 0.000 3.026 72 G HA2 -0.120 3.841 3.960 0.002 0.000 0.252 72 G HA3 -0.120 3.841 3.960 0.002 0.000 0.252 72 G C -0.564 174.248 174.900 -0.148 0.000 1.070 72 G CA -0.694 44.321 45.100 -0.141 0.000 1.183 72 G HN 0.244 nan 8.290 nan 0.000 0.571 73 I N 0.600 121.058 120.570 -0.187 0.000 2.611 73 I HA 0.194 4.365 4.170 0.002 0.000 0.287 73 I C -0.543 175.440 176.117 -0.222 0.000 1.184 73 I CA -0.937 60.251 61.300 -0.187 0.000 1.054 73 I CB 2.101 39.977 38.000 -0.207 0.000 1.257 73 I HN 0.297 nan 8.210 nan 0.000 0.435 74 D N 9.480 129.769 120.400 -0.185 0.000 2.363 74 D HA 0.122 4.763 4.640 0.002 0.000 0.263 74 D C -1.186 174.947 176.300 -0.279 0.000 1.258 74 D CA -1.325 52.553 54.000 -0.204 0.000 0.907 74 D CB 1.254 41.969 40.800 -0.143 0.000 1.107 74 D HN 0.234 nan 8.370 nan 0.000 0.495 75 P HA -0.273 nan 4.420 nan 0.000 0.212 75 P C 1.874 178.772 177.300 -0.671 0.000 1.174 75 P CA 0.898 63.652 63.100 -0.577 0.000 0.934 75 P CB 0.129 31.542 31.700 -0.478 0.000 0.791 76 L N -0.051 121.018 121.223 -0.258 0.000 2.326 76 L HA -0.267 4.075 4.340 0.002 0.000 0.218 76 L C 2.701 179.549 176.870 -0.037 0.000 1.098 76 L CA 2.329 57.215 54.840 0.076 0.000 0.778 76 L CB -0.656 41.443 42.059 0.067 0.000 0.893 76 L HN 0.206 nan 8.230 nan 0.000 0.440 77 S N -1.641 113.947 115.700 -0.188 0.000 2.387 77 S HA -0.057 4.415 4.470 0.002 0.000 0.221 77 S C 1.878 176.368 174.600 -0.183 0.000 1.041 77 S CA 0.478 58.594 58.200 -0.141 0.000 0.959 77 S CB -0.587 62.546 63.200 -0.111 0.000 0.843 77 S HN 0.393 nan 8.310 nan 0.000 0.488 78 L N 0.641 121.678 121.223 -0.311 0.000 2.011 78 L HA -0.156 4.185 4.340 0.002 0.000 0.225 78 L C 1.171 177.960 176.870 -0.136 0.000 1.084 78 L CA 1.564 56.259 54.840 -0.242 0.000 0.791 78 L CB -1.238 40.638 42.059 -0.305 0.000 0.898 78 L HN 0.326 nan 8.230 nan 0.000 0.440 79 F N 1.137 121.053 119.950 -0.056 0.000 2.477 79 F HA -0.167 4.362 4.527 0.003 0.000 0.356 79 F C 0.956 176.625 175.800 -0.218 0.000 1.224 79 F CA -0.052 57.865 58.000 -0.138 0.000 1.246 79 F CB -0.435 38.464 39.000 -0.170 0.000 1.717 79 F HN 0.264 nan 8.300 nan 0.000 0.684 80 D N -0.997 119.426 120.400 0.038 0.000 1.810 80 D HA -0.049 4.592 4.640 0.002 0.000 0.468 80 D C 2.000 178.357 176.300 0.095 0.000 1.071 80 D CA -0.196 53.822 54.000 0.031 0.000 1.103 80 D CB -0.207 40.589 40.800 -0.006 0.000 1.846 80 D HN 0.141 nan 8.370 nan 0.000 0.522 81 R N 0.692 121.232 120.500 0.067 0.000 2.204 81 R HA -0.109 4.233 4.340 0.002 0.000 0.253 81 R C -0.538 175.816 176.300 0.091 0.000 1.172 81 R CA 1.191 57.333 56.100 0.071 0.000 0.994 81 R CB -0.003 30.328 30.300 0.053 0.000 0.874 81 R HN 0.237 nan 8.270 nan 0.000 0.462 82 D N -0.782 119.686 120.400 0.113 0.000 2.602 82 D HA 0.136 4.777 4.640 0.002 0.000 0.245 82 D C 0.325 176.732 176.300 0.179 0.000 1.325 82 D CA -0.377 53.698 54.000 0.125 0.000 0.952 82 D CB 1.618 42.478 40.800 0.100 0.000 1.317 82 D HN -0.231 nan 8.370 nan 0.000 0.577 83 K N 0.488 121.003 120.400 0.192 0.000 2.162 83 K HA -0.336 3.985 4.320 0.002 0.000 0.219 83 K C 1.307 178.063 176.600 0.259 0.000 1.038 83 K CA 1.742 58.167 56.287 0.230 0.000 0.946 83 K CB -0.324 32.278 32.500 0.170 0.000 0.783 83 K HN 0.458 nan 8.250 nan 0.000 0.470 84 H N 0.131 119.257 119.070 0.094 0.000 2.460 84 H HA -0.045 4.513 4.556 0.002 0.000 0.297 84 H C 1.750 177.105 175.328 0.045 0.000 1.103 84 H CA 1.239 57.324 56.048 0.061 0.000 1.292 84 H CB -0.056 29.728 29.762 0.037 0.000 1.376 84 H HN 0.147 nan 8.280 nan 0.000 0.531 85 L N -1.157 120.148 121.223 0.137 0.000 2.492 85 L HA -0.075 4.266 4.340 0.002 0.000 0.223 85 L C 0.938 177.778 176.870 -0.049 0.000 1.132 85 L CA -0.028 54.827 54.840 0.026 0.000 0.850 85 L CB -0.145 41.996 42.059 0.135 0.000 0.966 85 L HN 0.231 nan 8.230 nan 0.000 0.454 86 F N 0.674 120.603 119.950 -0.036 0.000 2.738 86 F HA -0.092 4.436 4.527 0.002 0.000 0.301 86 F C 1.935 177.646 175.800 -0.148 0.000 1.269 86 F CA 1.026 58.994 58.000 -0.053 0.000 1.441 86 F CB -0.401 38.599 39.000 -0.001 0.000 1.101 86 F HN 0.076 nan 8.300 nan 0.000 0.545 87 T N -6.137 108.385 114.554 -0.053 0.000 3.004 87 T HA 0.110 4.461 4.350 0.002 0.000 0.266 87 T C 1.778 176.328 174.700 -0.250 0.000 0.986 87 T CA 0.489 62.524 62.100 -0.108 0.000 0.902 87 T CB -0.428 68.358 68.868 -0.137 0.000 1.118 87 T HN -0.045 nan 8.240 nan 0.000 0.522 88 V N 2.663 122.326 119.914 -0.419 0.000 2.358 88 V HA -0.119 4.003 4.120 0.002 0.000 0.246 88 V C 2.481 178.358 176.094 -0.362 0.000 1.047 88 V CA 2.081 64.011 62.300 -0.618 0.000 1.035 88 V CB -0.741 30.307 31.823 -1.292 0.000 0.658 88 V HN 0.597 nan 8.190 nan 0.000 0.452 89 N N -0.270 118.227 118.700 -0.339 0.000 2.106 89 N HA -0.204 4.537 4.740 0.002 0.000 0.188 89 N C 1.576 176.655 175.510 -0.718 0.000 1.029 89 N CA 1.408 54.192 53.050 -0.443 0.000 0.848 89 N CB -0.152 37.939 38.487 -0.659 0.000 1.007 89 N HN 0.437 nan 8.380 nan 0.000 0.423 90 D N 0.557 120.717 120.400 -0.400 0.000 2.126 90 D HA -0.216 4.425 4.640 0.002 0.000 0.190 90 D C 1.596 177.852 176.300 -0.074 0.000 1.001 90 D CA 1.027 54.910 54.000 -0.195 0.000 0.841 90 D CB -0.254 40.529 40.800 -0.027 0.000 0.949 90 D HN 0.242 nan 8.370 nan 0.000 0.446 91 F N -0.377 119.412 119.950 -0.268 0.000 2.120 91 F HA -0.277 4.251 4.527 0.002 0.000 0.300 91 F C 2.020 177.673 175.800 -0.245 0.000 1.095 91 F CA 1.457 59.293 58.000 -0.274 0.000 1.249 91 F CB -0.601 38.147 39.000 -0.419 0.000 0.995 91 F HN 0.092 nan 8.300 nan 0.000 0.480 92 Y N -0.261 120.066 120.300 0.044 0.000 2.089 92 Y HA -0.323 4.228 4.550 0.002 0.000 0.282 92 Y C 2.538 178.485 175.900 0.078 0.000 1.139 92 Y CA 2.070 60.136 58.100 -0.057 0.000 1.123 92 Y CB -0.896 37.655 38.460 0.153 0.000 0.980 92 Y HN 0.110 nan 8.280 nan 0.000 0.493 93 Y N -0.272 120.110 120.300 0.137 0.000 2.053 93 Y HA -0.346 4.205 4.550 0.002 0.000 0.277 93 Y C 2.562 178.472 175.900 0.016 0.000 1.159 93 Y CA 0.763 58.913 58.100 0.083 0.000 1.125 93 Y CB -0.546 37.981 38.460 0.112 0.000 0.969 93 Y HN 0.175 nan 8.280 nan 0.000 0.492 94 E N 0.284 120.576 120.200 0.153 0.000 2.055 94 E HA -0.277 4.075 4.350 0.002 0.000 0.209 94 E C 2.254 178.861 176.600 0.013 0.000 1.036 94 E CA 1.881 58.316 56.400 0.059 0.000 0.849 94 E CB -0.658 29.052 29.700 0.017 0.000 0.767 94 E HN 0.238 nan 8.360 nan 0.000 0.461 95 V N 0.865 120.687 119.914 -0.154 0.000 2.453 95 V HA -0.328 3.793 4.120 0.002 0.000 0.252 95 V C 2.481 178.615 176.094 0.067 0.000 1.068 95 V CA 1.718 63.934 62.300 -0.138 0.000 1.070 95 V CB -0.419 31.067 31.823 -0.560 0.000 0.664 95 V HN 0.436 nan 8.190 nan 0.000 0.461 96 C N -0.558 118.783 119.300 0.069 0.000 2.413 96 C HA -0.191 4.271 4.460 0.002 0.000 0.278 96 C C 2.470 177.535 174.990 0.126 0.000 1.224 96 C CA 1.312 60.397 59.018 0.111 0.000 1.732 96 C CB -1.239 26.558 27.740 0.094 0.000 2.050 96 C HN 0.543 nan 8.230 nan 0.000 0.463 97 L N 0.985 122.271 121.223 0.104 0.000 2.043 97 L HA -0.181 4.160 4.340 0.002 0.000 0.212 97 L C 2.491 179.414 176.870 0.089 0.000 1.075 97 L CA 1.722 56.616 54.840 0.090 0.000 0.752 97 L CB -0.743 41.360 42.059 0.073 0.000 0.891 97 L HN 0.223 nan 8.230 nan 0.000 0.432 98 K N -0.076 120.393 120.400 0.115 0.000 2.044 98 K HA -0.145 4.176 4.320 0.002 0.000 0.210 98 K C 1.982 178.583 176.600 0.001 0.000 1.049 98 K CA 1.631 57.961 56.287 0.073 0.000 0.927 98 K CB -0.639 31.991 32.500 0.217 0.000 0.713 98 K HN 0.089 nan 8.250 nan 0.000 0.443 99 V N 1.328 121.320 119.914 0.129 0.000 2.255 99 V HA -0.287 3.834 4.120 0.002 0.000 0.247 99 V C 2.300 178.418 176.094 0.040 0.000 1.051 99 V CA 1.894 64.232 62.300 0.063 0.000 1.018 99 V CB -0.486 31.452 31.823 0.192 0.000 0.641 99 V HN 0.292 nan 8.190 nan 0.000 0.445 100 I N -0.118 120.564 120.570 0.185 0.000 2.185 100 I HA -0.308 3.864 4.170 0.002 0.000 0.246 100 I C 2.553 178.710 176.117 0.068 0.000 1.088 100 I CA 2.198 63.651 61.300 0.254 0.000 1.347 100 I CB -0.917 37.198 38.000 0.193 0.000 1.041 100 I HN 0.549 nan 8.210 nan 0.000 0.415 101 E N 1.159 121.359 120.200 -0.000 0.000 2.030 101 E HA -0.130 4.222 4.350 0.002 0.000 0.189 101 E C 2.425 178.932 176.600 -0.154 0.000 0.974 101 E CA 0.666 57.030 56.400 -0.060 0.000 0.807 101 E CB 0.040 29.711 29.700 -0.049 0.000 0.771 101 E HN 0.403 nan 8.360 nan 0.000 0.451 102 I N 1.170 121.588 120.570 -0.254 0.000 2.236 102 I HA -0.419 3.753 4.170 0.002 0.000 0.249 102 I C 2.746 178.649 176.117 -0.357 0.000 1.102 102 I CA 0.933 61.973 61.300 -0.434 0.000 1.365 102 I CB -0.553 37.003 38.000 -0.740 0.000 1.051 102 I HN 0.302 nan 8.210 nan 0.000 0.420 103 C N 0.345 119.463 119.300 -0.303 0.000 2.393 103 C HA -0.218 4.243 4.460 0.002 0.000 0.276 103 C C 3.084 177.960 174.990 -0.191 0.000 1.215 103 C CA 1.515 60.355 59.018 -0.296 0.000 1.743 103 C CB -1.108 26.363 27.740 -0.449 0.000 2.044 103 C HN 0.481 nan 8.230 nan 0.000 0.464 104 R N 0.476 120.897 120.500 -0.132 0.000 2.070 104 R HA -0.167 4.175 4.340 0.002 0.000 0.232 104 R C 2.283 178.540 176.300 -0.072 0.000 1.138 104 R CA 1.698 57.753 56.100 -0.074 0.000 0.936 104 R CB -0.646 29.633 30.300 -0.035 0.000 0.839 104 R HN 0.568 nan 8.270 nan 0.000 0.429 105 Q N -0.606 119.143 119.800 -0.085 0.000 2.592 105 Q HA -0.140 4.201 4.340 0.002 0.000 0.219 105 Q C 0.259 176.225 176.000 -0.057 0.000 0.984 105 Q CA 1.711 57.474 55.803 -0.067 0.000 0.911 105 Q CB 0.191 28.882 28.738 -0.079 0.000 0.962 105 Q HN 0.469 nan 8.270 nan 0.000 0.532 106 T N -1.335 113.174 114.554 -0.075 0.000 2.955 106 T HA 0.036 4.387 4.350 0.002 0.000 0.251 106 T C 1.217 175.911 174.700 -0.010 0.000 1.002 106 T CA -0.060 62.017 62.100 -0.038 0.000 0.970 106 T CB 0.100 68.926 68.868 -0.070 0.000 1.091 106 T HN 0.216 nan 8.240 nan 0.000 0.495 107 K N 1.372 121.755 120.400 -0.029 0.000 2.370 107 K HA -0.315 4.007 4.320 0.002 0.000 0.204 107 K C 0.730 177.338 176.600 0.014 0.000 1.038 107 K CA 1.992 58.272 56.287 -0.012 0.000 0.936 107 K CB -0.118 32.373 32.500 -0.016 0.000 0.737 107 K HN 0.288 nan 8.250 nan 0.000 0.493 108 D N -0.698 119.715 120.400 0.023 0.000 2.431 108 D HA -0.035 4.607 4.640 0.002 0.000 0.227 108 D C 1.670 178.023 176.300 0.089 0.000 1.030 108 D CA 0.349 54.365 54.000 0.027 0.000 0.897 108 D CB -0.028 40.770 40.800 -0.004 0.000 1.058 108 D HN 0.165 nan 8.370 nan 0.000 0.500 109 M N 2.114 121.798 119.600 0.140 0.000 2.117 109 M HA -0.122 4.359 4.480 0.002 0.000 0.262 109 M C 1.298 177.828 176.300 0.383 0.000 1.065 109 M CA 1.458 56.933 55.300 0.291 0.000 1.114 109 M CB -0.197 32.522 32.600 0.198 0.000 1.361 109 M HN 0.014 nan 8.290 nan 0.000 0.408 110 N N -1.655 117.170 118.700 0.208 0.000 2.333 110 N HA 0.245 4.986 4.740 0.002 0.000 0.234 110 N C 1.345 176.952 175.510 0.162 0.000 1.035 110 N CA 1.095 54.254 53.050 0.183 0.000 1.171 110 N CB -0.490 38.041 38.487 0.073 0.000 1.503 110 N HN 0.357 nan 8.380 nan 0.000 0.624 111 G N -3.202 105.655 108.800 0.095 0.000 4.589 111 G HA2 0.324 4.285 3.960 0.002 0.000 0.218 111 G HA3 0.324 4.285 3.960 0.002 0.000 0.218 111 G C 0.511 175.442 174.900 0.052 0.000 0.678 111 G CA 0.367 45.516 45.100 0.082 0.000 0.859 111 G HN 1.054 nan 8.290 nan 0.000 0.650 112 G N -0.891 107.930 108.800 0.034 0.000 2.143 112 G HA2 0.228 4.189 3.960 0.002 0.000 0.175 112 G HA3 0.228 4.189 3.960 0.002 0.000 0.175 112 G C 0.145 175.065 174.900 0.034 0.000 1.004 112 G CA 0.338 45.445 45.100 0.011 0.000 0.671 112 G HN 1.899 nan 8.290 nan 0.000 0.512 113 V N -2.129 117.822 119.914 0.061 0.000 2.789 113 V HA 0.942 5.064 4.120 0.002 0.000 0.311 113 V C -0.592 175.489 176.094 -0.021 0.000 1.073 113 V CA -1.545 60.840 62.300 0.143 0.000 0.921 113 V CB 2.172 34.175 31.823 0.299 0.000 1.009 113 V HN 0.920 nan 8.190 nan 0.000 0.426 114 I N 3.621 124.139 120.570 -0.087 0.000 2.656 114 I HA 0.694 4.865 4.170 0.002 0.000 0.292 114 I C 0.146 176.058 176.117 -0.341 0.000 1.144 114 I CA -0.112 61.049 61.300 -0.232 0.000 1.038 114 I CB 2.468 40.379 38.000 -0.149 0.000 1.244 114 I HN 1.102 nan 8.210 nan 0.000 0.420 115 S N 5.844 121.300 115.700 -0.406 0.000 2.531 115 S HA 0.207 4.678 4.470 0.002 0.000 0.279 115 S C 0.997 175.692 174.600 0.159 0.000 1.305 115 S CA -0.044 58.068 58.200 -0.147 0.000 1.058 115 S CB 0.111 63.263 63.200 -0.079 0.000 0.899 115 S HN 0.499 nan 8.310 nan 0.000 0.493 116 F N 2.380 122.396 119.950 0.111 0.000 2.192 116 F HA -0.114 4.415 4.527 0.002 0.000 0.301 116 F C 2.615 178.475 175.800 0.101 0.000 1.079 116 F CA 1.854 59.921 58.000 0.112 0.000 1.303 116 F CB -0.764 38.307 39.000 0.120 0.000 1.024 116 F HN 0.773 nan 8.300 nan 0.000 0.494 117 Q N 0.186 120.144 119.800 0.265 0.000 1.956 117 Q HA -0.321 4.021 4.340 0.002 0.000 0.208 117 Q C 2.286 178.348 176.000 0.102 0.000 0.998 117 Q CA 2.364 58.260 55.803 0.154 0.000 0.855 117 Q CB -0.394 28.408 28.738 0.106 0.000 0.928 117 Q HN 0.481 nan 8.270 nan 0.000 0.418 118 E N -0.055 120.180 120.200 0.057 0.000 2.072 118 E HA -0.280 4.072 4.350 0.002 0.000 0.218 118 E C 2.021 178.675 176.600 0.090 0.000 1.051 118 E CA 1.969 58.379 56.400 0.016 0.000 0.880 118 E CB -0.473 29.234 29.700 0.011 0.000 0.783 118 E HN 0.418 nan 8.360 nan 0.000 0.473 119 L N 0.520 121.819 121.223 0.126 0.000 2.054 119 L HA -0.296 4.045 4.340 0.002 0.000 0.220 119 L C 2.771 179.790 176.870 0.248 0.000 1.081 119 L CA 2.018 56.936 54.840 0.131 0.000 0.780 119 L CB -0.854 41.208 42.059 0.005 0.000 0.893 119 L HN 0.453 nan 8.230 nan 0.000 0.438 120 E N 0.636 120.971 120.200 0.226 0.000 2.004 120 E HA -0.134 4.218 4.350 0.002 0.000 0.194 120 E C 1.355 178.063 176.600 0.179 0.000 0.981 120 E CA 0.853 57.400 56.400 0.245 0.000 0.842 120 E CB 0.022 29.841 29.700 0.199 0.000 0.796 120 E HN 0.310 nan 8.360 nan 0.000 0.477 121 K N 0.862 121.326 120.400 0.107 0.000 3.025 121 K HA 0.070 4.391 4.320 0.002 0.000 0.260 121 K C 0.610 177.203 176.600 -0.012 0.000 1.023 121 K CA -0.105 56.214 56.287 0.052 0.000 1.194 121 K CB 0.510 33.032 32.500 0.036 0.000 1.094 121 K HN 0.008 nan 8.250 nan 0.000 0.460 122 V N -1.451 118.440 119.914 -0.039 0.000 5.003 122 V HA -0.105 4.017 4.120 0.002 0.000 0.132 122 V C 1.244 177.203 176.094 -0.226 0.000 1.227 122 V CA -0.123 62.060 62.300 -0.194 0.000 1.094 122 V CB 0.232 31.819 31.823 -0.393 0.000 1.358 122 V HN 0.381 nan 8.190 nan 0.000 0.637 123 H N -0.802 118.196 119.070 -0.121 0.000 2.547 123 H HA 0.134 4.691 4.556 0.002 0.000 0.272 123 H C 0.276 175.436 175.328 -0.279 0.000 0.989 123 H CA 0.912 56.806 56.048 -0.257 0.000 1.214 123 H CB 0.276 29.770 29.762 -0.446 0.000 1.389 123 H HN 0.325 nan 8.280 nan 0.000 0.577 124 F N 0.818 120.821 119.950 0.089 0.000 2.798 124 F HA 0.290 4.819 4.527 0.003 0.000 0.333 124 F C 1.122 176.949 175.800 0.046 0.000 1.324 124 F CA -0.485 57.551 58.000 0.060 0.000 1.183 124 F CB 0.423 39.455 39.000 0.053 0.000 1.132 124 F HN -0.109 nan 8.300 nan 0.000 0.521 125 R N -0.535 120.085 120.500 0.200 0.000 2.310 125 R HA 0.142 4.484 4.340 0.002 0.000 0.199 125 R C 2.043 178.410 176.300 0.112 0.000 0.891 125 R CA 0.058 56.232 56.100 0.124 0.000 1.060 125 R CB -0.109 30.231 30.300 0.066 0.000 1.188 125 R HN 0.220 nan 8.270 nan 0.000 0.607 126 K N 0.819 121.287 120.400 0.113 0.000 2.218 126 K HA -0.024 4.297 4.320 0.002 0.000 0.205 126 K C 1.294 177.961 176.600 0.112 0.000 1.046 126 K CA 1.070 57.412 56.287 0.092 0.000 0.933 126 K CB 0.187 32.733 32.500 0.077 0.000 0.728 126 K HN 0.052 nan 8.250 nan 0.000 0.454 127 L N 0.178 121.500 121.223 0.165 0.000 3.259 127 L HA 0.073 4.414 4.340 0.002 0.000 0.292 127 L C -0.751 176.202 176.870 0.138 0.000 1.219 127 L CA -0.035 54.895 54.840 0.151 0.000 1.035 127 L CB 0.159 42.330 42.059 0.186 0.000 1.424 127 L HN 0.233 nan 8.230 nan 0.000 0.603 128 N N 1.260 120.038 118.700 0.130 0.000 2.560 128 N HA -0.199 4.542 4.740 0.002 0.000 0.296 128 N C -0.920 174.659 175.510 0.115 0.000 1.257 128 N CA 1.060 54.173 53.050 0.104 0.000 0.717 128 N CB -0.373 38.156 38.487 0.070 0.000 0.951 128 N HN 0.255 nan 8.380 nan 0.000 0.542 129 V N 0.168 120.124 119.914 0.071 0.000 3.160 129 V HA 1.081 5.203 4.120 0.002 0.000 0.310 129 V C 0.652 176.757 176.094 0.019 0.000 1.181 129 V CA -0.201 62.118 62.300 0.031 0.000 1.047 129 V CB 1.999 33.606 31.823 -0.359 0.000 1.068 129 V HN 0.742 nan 8.190 nan 0.000 0.441 130 G N -0.472 108.358 108.800 0.049 0.000 2.690 130 G HA2 0.547 4.508 3.960 0.002 0.000 0.291 130 G HA3 0.547 4.508 3.960 0.002 0.000 0.291 130 G C -0.127 174.833 174.900 0.101 0.000 1.403 130 G CA -0.390 44.759 45.100 0.082 0.000 0.864 130 G HN 1.114 nan 8.290 nan 0.000 0.480 131 L N 0.093 121.393 121.223 0.128 0.000 2.077 131 L HA -0.298 4.043 4.340 0.002 0.000 0.231 131 L C 2.548 179.522 176.870 0.172 0.000 1.100 131 L CA 2.709 57.648 54.840 0.166 0.000 0.819 131 L CB -0.115 42.044 42.059 0.167 0.000 0.913 131 L HN 0.675 nan 8.230 nan 0.000 0.446 132 D N -0.827 119.671 120.400 0.162 0.000 2.106 132 D HA -0.198 4.443 4.640 0.002 0.000 0.191 132 D C 1.608 178.011 176.300 0.171 0.000 0.997 132 D CA 1.807 55.905 54.000 0.162 0.000 0.834 132 D CB -0.343 40.557 40.800 0.165 0.000 0.956 132 D HN 0.477 nan 8.370 nan 0.000 0.448 133 D N 1.466 121.994 120.400 0.214 0.000 2.286 133 D HA -0.176 4.465 4.640 0.002 0.000 0.197 133 D C 2.126 178.523 176.300 0.162 0.000 1.015 133 D CA 0.303 54.492 54.000 0.315 0.000 0.871 133 D CB -0.858 40.106 40.800 0.273 0.000 1.044 133 D HN 0.052 nan 8.370 nan 0.000 0.459 134 L N 1.360 122.587 121.223 0.007 0.000 2.026 134 L HA -0.314 4.027 4.340 0.002 0.000 0.231 134 L C 1.977 178.893 176.870 0.076 0.000 1.095 134 L CA 2.125 56.941 54.840 -0.039 0.000 0.810 134 L CB -0.979 41.076 42.059 -0.006 0.000 0.909 134 L HN 0.219 nan 8.230 nan 0.000 0.444 135 E N -0.224 120.078 120.200 0.170 0.000 2.119 135 E HA -0.372 3.980 4.350 0.002 0.000 0.221 135 E C 2.069 178.760 176.600 0.151 0.000 1.062 135 E CA 2.568 59.120 56.400 0.253 0.000 0.894 135 E CB -0.311 29.542 29.700 0.255 0.000 0.785 135 E HN 0.550 nan 8.360 nan 0.000 0.472 136 K N 0.681 121.127 120.400 0.076 0.000 2.001 136 K HA -0.193 4.128 4.320 0.002 0.000 0.214 136 K C 2.396 179.002 176.600 0.009 0.000 1.050 136 K CA 1.996 58.278 56.287 -0.008 0.000 0.934 136 K CB -0.385 32.018 32.500 -0.163 0.000 0.718 136 K HN -0.054 nan 8.250 nan 0.000 0.443 137 S N 0.503 116.226 115.700 0.038 0.000 2.390 137 S HA -0.217 4.254 4.470 0.002 0.000 0.234 137 S C 1.853 176.497 174.600 0.072 0.000 1.063 137 S CA 1.901 60.142 58.200 0.069 0.000 1.108 137 S CB -0.439 62.802 63.200 0.069 0.000 0.975 137 S HN 0.399 nan 8.310 nan 0.000 0.442 138 I N 0.911 121.539 120.570 0.097 0.000 2.151 138 I HA -0.242 3.929 4.170 0.002 0.000 0.243 138 I C 2.344 178.524 176.117 0.104 0.000 1.080 138 I CA 1.973 63.355 61.300 0.137 0.000 1.339 138 I CB -0.675 37.421 38.000 0.160 0.000 1.039 138 I HN 0.401 nan 8.210 nan 0.000 0.409 139 D N 0.762 121.212 120.400 0.084 0.000 2.104 139 D HA -0.219 4.423 4.640 0.002 0.000 0.194 139 D C 2.371 178.673 176.300 0.003 0.000 0.994 139 D CA 1.479 55.506 54.000 0.046 0.000 0.830 139 D CB 0.075 40.890 40.800 0.025 0.000 0.959 139 D HN 0.070 nan 8.370 nan 0.000 0.452 140 M N -0.043 119.553 119.600 -0.006 0.000 2.471 140 M HA -0.266 4.215 4.480 0.002 0.000 0.260 140 M C 2.542 178.806 176.300 -0.060 0.000 1.065 140 M CA 1.478 56.760 55.300 -0.030 0.000 1.075 140 M CB -1.356 31.242 32.600 -0.004 0.000 1.258 140 M HN 0.224 nan 8.290 nan 0.000 0.457 141 L N 0.168 121.347 121.223 -0.073 0.000 2.103 141 L HA -0.281 4.060 4.340 0.002 0.000 0.215 141 L C 2.411 179.174 176.870 -0.179 0.000 1.080 141 L CA 1.331 56.069 54.840 -0.170 0.000 0.764 141 L CB -0.987 40.913 42.059 -0.265 0.000 0.890 141 L HN 0.320 nan 8.230 nan 0.000 0.435 142 K N -0.449 119.890 120.400 -0.102 0.000 2.318 142 K HA -0.237 4.084 4.320 0.002 0.000 0.204 142 K C 2.177 178.725 176.600 -0.086 0.000 1.044 142 K CA 1.542 57.785 56.287 -0.073 0.000 0.932 142 K CB -0.646 31.841 32.500 -0.021 0.000 0.734 142 K HN 0.299 nan 8.250 nan 0.000 0.473 143 S N 0.890 116.532 115.700 -0.096 0.000 2.387 143 S HA 0.047 4.519 4.470 0.002 0.000 0.226 143 S C 1.825 176.365 174.600 -0.100 0.000 1.026 143 S CA 0.445 58.594 58.200 -0.085 0.000 0.972 143 S CB -0.009 63.142 63.200 -0.083 0.000 0.814 143 S HN 0.232 nan 8.310 nan 0.000 0.477 144 L N 1.054 122.191 121.223 -0.143 0.000 2.549 144 L HA 0.060 4.401 4.340 0.002 0.000 0.229 144 L C 0.843 177.631 176.870 -0.137 0.000 1.158 144 L CA 0.491 55.242 54.840 -0.148 0.000 0.842 144 L CB -0.443 41.489 42.059 -0.212 0.000 0.952 144 L HN 0.353 nan 8.230 nan 0.000 0.452 145 E N -0.997 119.125 120.200 -0.131 0.000 2.320 145 E HA -0.297 4.055 4.350 0.002 0.000 0.234 145 E C 0.850 177.398 176.600 -0.085 0.000 1.183 145 E CA 0.450 56.799 56.400 -0.085 0.000 0.713 145 E CB -0.996 28.674 29.700 -0.050 0.000 1.226 145 E HN 0.733 nan 8.360 nan 0.000 0.382 146 C N -1.720 117.481 119.300 -0.164 0.000 3.054 146 C HA 0.428 4.890 4.460 0.002 0.000 0.527 146 C C 1.058 176.137 174.990 0.148 0.000 1.347 146 C CA -0.568 58.409 59.018 -0.069 0.000 2.453 146 C CB -0.119 27.547 27.740 -0.123 0.000 3.406 146 C HN 0.301 nan 8.230 nan 0.000 0.562 147 F N 1.993 121.968 119.950 0.042 0.000 2.410 147 F HA 0.683 5.211 4.527 0.003 0.000 0.324 147 F C 0.418 176.269 175.800 0.085 0.000 1.093 147 F CA -0.705 57.333 58.000 0.064 0.000 1.028 147 F CB 0.650 39.692 39.000 0.069 0.000 1.309 147 F HN 0.084 nan 8.300 nan 0.000 0.499 148 E N 0.780 121.193 120.200 0.356 0.000 2.383 148 E HA 0.474 4.825 4.350 0.002 0.000 0.275 148 E C -1.364 175.446 176.600 0.349 0.000 0.918 148 E CA -0.724 55.839 56.400 0.272 0.000 0.764 148 E CB 2.750 32.563 29.700 0.189 0.000 1.252 148 E HN 0.502 nan 8.360 nan 0.000 0.449 149 I N 0.192 120.966 120.570 0.339 0.000 2.562 149 I HA 0.818 4.990 4.170 0.002 0.000 0.301 149 I C -0.943 175.432 176.117 0.429 0.000 1.003 149 I CA -0.887 60.661 61.300 0.413 0.000 1.127 149 I CB 1.110 39.310 38.000 0.333 0.000 1.304 149 I HN 0.471 nan 8.210 nan 0.000 0.446 150 F N 2.471 122.512 119.950 0.151 0.000 2.678 150 F HA 0.628 5.156 4.527 0.002 0.000 0.308 150 F C -1.672 174.101 175.800 -0.044 0.000 1.118 150 F CA -0.850 57.182 58.000 0.053 0.000 0.959 150 F CB 1.349 40.391 39.000 0.070 0.000 1.305 150 F HN 0.746 nan 8.300 nan 0.000 0.443 151 Q N 3.268 122.932 119.800 -0.225 0.000 2.356 151 Q HA 0.680 5.021 4.340 0.002 0.000 0.270 151 Q C -1.702 174.039 176.000 -0.431 0.000 1.058 151 Q CA -1.036 54.464 55.803 -0.506 0.000 0.802 151 Q CB 2.994 31.543 28.738 -0.316 0.000 1.303 151 Q HN 0.710 nan 8.270 nan 0.000 0.444 152 I N 2.934 123.093 120.570 -0.684 0.000 2.328 152 I HA 0.266 4.437 4.170 0.002 0.000 0.287 152 I C 0.614 176.562 176.117 -0.281 0.000 1.012 152 I CA -0.282 60.769 61.300 -0.416 0.000 1.195 152 I CB 0.789 38.485 38.000 -0.507 0.000 1.350 152 I HN 0.900 nan 8.210 nan 0.000 0.464 153 R N 4.200 124.606 120.500 -0.157 0.000 3.641 153 R HA -0.223 4.118 4.340 0.002 0.000 0.286 153 R C 0.954 177.184 176.300 -0.116 0.000 1.153 153 R CA 0.697 56.734 56.100 -0.106 0.000 0.775 153 R CB -1.406 28.852 30.300 -0.070 0.000 1.215 153 R HN 1.140 nan 8.270 nan 0.000 0.474 154 G N 0.048 108.758 108.800 -0.150 0.000 2.147 154 G HA2 -0.342 3.619 3.960 0.002 0.000 0.244 154 G HA3 -0.342 3.619 3.960 0.002 0.000 0.244 154 G C -0.119 174.685 174.900 -0.160 0.000 1.005 154 G CA 0.632 45.649 45.100 -0.139 0.000 0.713 154 G HN 0.358 nan 8.290 nan 0.000 0.515 155 K N 0.641 120.905 120.400 -0.227 0.000 2.358 155 K HA 0.436 4.757 4.320 0.002 0.000 0.260 155 K C 0.358 176.760 176.600 -0.331 0.000 0.956 155 K CA -0.871 55.302 56.287 -0.190 0.000 0.834 155 K CB 0.743 33.180 32.500 -0.105 0.000 1.102 155 K HN 0.259 nan 8.250 nan 0.000 0.431 156 K N 3.311 123.528 120.400 -0.305 0.000 2.249 156 K HA 0.294 4.615 4.320 0.002 0.000 0.280 156 K C -0.607 176.123 176.600 0.215 0.000 1.033 156 K CA -0.386 55.643 56.287 -0.430 0.000 0.946 156 K CB 0.571 32.285 32.500 -1.310 0.000 1.005 156 K HN 0.162 nan 8.250 nan 0.000 0.469 157 F N 1.553 121.442 119.950 -0.101 0.000 2.561 157 F HA 0.445 4.973 4.527 0.002 0.000 0.321 157 F C -0.352 175.645 175.800 0.328 0.000 1.065 157 F CA -1.704 56.318 58.000 0.036 0.000 0.934 157 F CB 1.467 40.097 39.000 -0.617 0.000 1.215 157 F HN 0.286 nan 8.300 nan 0.000 0.471 158 L N 2.629 124.129 121.223 0.462 0.000 2.346 158 L HA 0.582 4.924 4.340 0.002 0.000 0.276 158 L C -0.515 176.516 176.870 0.267 0.000 1.006 158 L CA -0.619 54.419 54.840 0.331 0.000 0.817 158 L CB 1.586 43.666 42.059 0.035 0.000 1.272 158 L HN 0.663 nan 8.230 nan 0.000 0.421 159 R N 2.758 123.423 120.500 0.275 0.000 2.278 159 R HA 0.363 4.704 4.340 0.002 0.000 0.322 159 R C 0.305 176.638 176.300 0.055 0.000 1.058 159 R CA 0.043 56.246 56.100 0.172 0.000 0.991 159 R CB 0.828 31.226 30.300 0.163 0.000 1.140 159 R HN 0.926 nan 8.270 nan 0.000 0.518 160 S N 2.025 117.682 115.700 -0.072 0.000 2.374 160 S HA -0.130 4.341 4.470 0.002 0.000 0.227 160 S C 1.148 175.766 174.600 0.030 0.000 1.037 160 S CA 1.172 59.304 58.200 -0.112 0.000 1.024 160 S CB -0.385 62.728 63.200 -0.144 0.000 0.861 160 S HN 0.539 nan 8.310 nan 0.000 0.456 161 V N 0.638 120.570 119.914 0.031 0.000 3.170 161 V HA 0.234 4.356 4.120 0.002 0.000 0.309 161 V C -0.961 175.164 176.094 0.052 0.000 1.071 161 V CA -1.734 60.590 62.300 0.040 0.000 1.063 161 V CB -0.075 31.764 31.823 0.026 0.000 1.123 161 V HN 0.042 nan 8.190 nan 0.000 0.464 162 P HA -0.084 nan 4.420 nan 0.000 0.216 162 P C 0.318 177.632 177.300 0.023 0.000 1.153 162 P CA 0.835 63.957 63.100 0.038 0.000 0.844 162 P CB 0.067 31.786 31.700 0.030 0.000 0.787 163 N N 0.719 119.426 118.700 0.012 0.000 2.518 163 N HA 0.079 4.820 4.740 0.002 0.000 0.266 163 N C 0.028 175.521 175.510 -0.028 0.000 1.196 163 N CA 0.075 53.124 53.050 -0.001 0.000 0.947 163 N CB 0.249 38.737 38.487 0.002 0.000 1.098 163 N HN 0.085 nan 8.380 nan 0.000 0.450 164 E N 1.238 121.417 120.200 -0.035 0.000 2.331 164 E HA 0.125 4.477 4.350 0.002 0.000 0.272 164 E C -0.194 176.348 176.600 -0.096 0.000 1.036 164 E CA -0.656 55.698 56.400 -0.076 0.000 0.864 164 E CB 0.689 30.362 29.700 -0.045 0.000 1.035 164 E HN 0.302 nan 8.360 nan 0.000 0.408 165 L N 2.154 123.262 121.223 -0.192 0.000 2.444 165 L HA 0.040 4.381 4.340 0.002 0.000 0.251 165 L C 0.821 177.659 176.870 -0.053 0.000 1.247 165 L CA 0.634 55.397 54.840 -0.127 0.000 0.825 165 L CB 0.430 42.358 42.059 -0.217 0.000 1.129 165 L HN 0.642 nan 8.230 nan 0.000 0.527 166 T N -1.464 113.095 114.554 0.009 0.000 2.833 166 T HA 0.168 4.519 4.350 0.002 0.000 0.292 166 T C 1.147 175.869 174.700 0.036 0.000 1.031 166 T CA 0.070 62.188 62.100 0.030 0.000 0.937 166 T CB 0.476 69.384 68.868 0.066 0.000 1.256 166 T HN 0.675 nan 8.240 nan 0.000 0.551 167 S N -1.105 114.623 115.700 0.046 0.000 2.501 167 S HA -0.009 4.463 4.470 0.002 0.000 0.220 167 S C 1.161 175.796 174.600 0.059 0.000 0.997 167 S CA 0.388 58.611 58.200 0.038 0.000 0.919 167 S CB -0.171 63.044 63.200 0.024 0.000 0.778 167 S HN 0.603 nan 8.310 nan 0.000 0.523 168 D N 1.344 121.809 120.400 0.108 0.000 2.429 168 D HA 0.064 4.706 4.640 0.002 0.000 0.242 168 D C 2.014 178.424 176.300 0.184 0.000 1.076 168 D CA 0.682 54.798 54.000 0.193 0.000 0.955 168 D CB -0.429 40.538 40.800 0.280 0.000 1.076 168 D HN 0.289 nan 8.370 nan 0.000 0.448 169 Q N 0.196 120.089 119.800 0.155 0.000 2.207 169 Q HA -0.240 4.102 4.340 0.002 0.000 0.215 169 Q C 1.949 178.045 176.000 0.159 0.000 1.006 169 Q CA 3.134 59.025 55.803 0.147 0.000 0.903 169 Q CB -0.330 28.474 28.738 0.112 0.000 0.947 169 Q HN 0.410 nan 8.270 nan 0.000 0.414 170 T N 0.086 114.723 114.554 0.138 0.000 2.544 170 T HA -0.269 4.082 4.350 0.002 0.000 0.264 170 T C 1.470 176.254 174.700 0.140 0.000 1.096 170 T CA 1.557 63.752 62.100 0.158 0.000 1.181 170 T CB -0.455 68.484 68.868 0.117 0.000 0.864 170 T HN 0.288 nan 8.240 nan 0.000 0.415 171 K N 0.671 121.136 120.400 0.108 0.000 2.030 171 K HA -0.195 4.126 4.320 0.002 0.000 0.222 171 K C 2.235 178.904 176.600 0.116 0.000 1.056 171 K CA 2.066 58.405 56.287 0.088 0.000 0.957 171 K CB -0.767 31.775 32.500 0.070 0.000 0.727 171 K HN 0.239 nan 8.250 nan 0.000 0.452 172 I N 1.290 121.959 120.570 0.165 0.000 2.113 172 I HA -0.310 3.862 4.170 0.002 0.000 0.242 172 I C 2.367 178.556 176.117 0.120 0.000 1.064 172 I CA 1.398 62.779 61.300 0.135 0.000 1.320 172 I CB -0.641 37.443 38.000 0.139 0.000 1.028 172 I HN 0.199 nan 8.210 nan 0.000 0.406 173 L N -0.042 121.280 121.223 0.165 0.000 2.017 173 L HA -0.270 4.071 4.340 0.002 0.000 0.208 173 L C 2.644 179.602 176.870 0.147 0.000 1.073 173 L CA 1.722 56.685 54.840 0.206 0.000 0.745 173 L CB -0.328 41.908 42.059 0.295 0.000 0.894 173 L HN 0.360 nan 8.230 nan 0.000 0.432 174 E N 0.196 120.457 120.200 0.103 0.000 2.038 174 E HA -0.311 4.040 4.350 0.002 0.000 0.195 174 E C 2.061 178.675 176.600 0.024 0.000 1.000 174 E CA 1.733 58.160 56.400 0.044 0.000 0.803 174 E CB -0.239 29.476 29.700 0.025 0.000 0.750 174 E HN 0.575 nan 8.360 nan 0.000 0.448 175 I N 0.399 120.980 120.570 0.018 0.000 3.456 175 I HA -0.129 4.043 4.170 0.002 0.000 0.291 175 I C 1.043 177.118 176.117 -0.070 0.000 1.307 175 I CA -0.012 61.273 61.300 -0.026 0.000 1.333 175 I CB -0.050 37.940 38.000 -0.017 0.000 1.032 175 I HN 0.362 nan 8.210 nan 0.000 0.506 176 C N -0.228 119.057 119.300 -0.024 0.000 2.525 176 C HA -0.036 4.425 4.460 0.002 0.000 0.291 176 C C 2.883 177.851 174.990 -0.037 0.000 1.351 176 C CA 0.911 59.888 59.018 -0.068 0.000 1.771 176 C CB -0.588 27.172 27.740 0.034 0.000 2.177 176 C HN 0.711 nan 8.230 nan 0.000 0.510 177 S N 3.066 118.804 115.700 0.064 0.000 2.443 177 S HA -0.258 4.213 4.470 0.002 0.000 0.246 177 S C 1.515 176.183 174.600 0.114 0.000 1.058 177 S CA 2.127 60.405 58.200 0.130 0.000 1.028 177 S CB -0.934 62.318 63.200 0.086 0.000 0.821 177 S HN 0.642 nan 8.310 nan 0.000 0.484 178 I N 1.260 121.814 120.570 -0.027 0.000 2.090 178 I HA -0.070 4.102 4.170 0.002 0.000 0.236 178 I C 1.930 177.978 176.117 -0.115 0.000 1.064 178 I CA 1.499 62.760 61.300 -0.066 0.000 1.324 178 I CB -1.642 36.266 38.000 -0.152 0.000 1.044 178 I HN 0.379 nan 8.210 nan 0.000 0.399 179 L N -0.946 120.023 121.223 -0.422 0.000 3.217 179 L HA 0.557 4.898 4.340 0.002 0.000 0.288 179 L C 1.249 177.217 176.870 -1.504 0.000 1.202 179 L CA 0.747 55.111 54.840 -0.793 0.000 1.027 179 L CB -0.509 41.255 42.059 -0.491 0.000 1.427 179 L HN 0.555 nan 8.230 nan 0.000 0.600 180 G N 1.595 109.808 108.800 -0.980 0.000 2.179 180 G HA2 -0.292 3.669 3.960 0.002 0.000 0.220 180 G HA3 -0.292 3.669 3.960 0.002 0.000 0.220 180 G C -0.046 174.455 174.900 -0.664 0.000 0.990 180 G CA 0.266 44.929 45.100 -0.729 0.000 0.646 180 G HN 0.635 nan 8.290 nan 0.000 0.517 181 Y N -0.680 119.101 120.300 -0.865 0.000 2.379 181 Y HA 0.760 5.312 4.550 0.002 0.000 0.342 181 Y C -0.039 175.590 175.900 -0.451 0.000 1.126 181 Y CA -0.737 56.845 58.100 -0.863 0.000 1.310 181 Y CB 0.339 37.756 38.460 -1.738 0.000 1.115 181 Y HN 0.412 nan 8.280 nan 0.000 0.505 182 S N 2.719 118.258 115.700 -0.269 0.000 2.559 182 S HA 0.487 4.958 4.470 0.002 0.000 0.282 182 S C 0.340 174.840 174.600 -0.166 0.000 1.336 182 S CA 0.650 58.722 58.200 -0.213 0.000 1.037 182 S CB 0.225 63.365 63.200 -0.100 0.000 0.853 182 S HN 1.204 nan 8.310 nan 0.000 0.523 183 S N 4.216 119.801 115.700 -0.192 0.000 2.685 183 S HA 0.499 4.970 4.470 0.002 0.000 0.282 183 S C 0.869 175.330 174.600 -0.233 0.000 1.159 183 S CA -0.949 57.146 58.200 -0.175 0.000 0.833 183 S CB 0.664 63.845 63.200 -0.032 0.000 1.151 183 S HN 0.550 nan 8.310 nan 0.000 0.485 184 I N 1.896 122.333 120.570 -0.223 0.000 2.315 184 I HA -0.118 4.053 4.170 0.002 0.000 0.248 184 I C 2.572 178.612 176.117 -0.129 0.000 1.117 184 I CA 2.273 63.452 61.300 -0.202 0.000 1.404 184 I CB -1.064 36.840 38.000 -0.161 0.000 1.071 184 I HN 0.947 nan 8.210 nan 0.000 0.419 185 S N 0.683 116.330 115.700 -0.088 0.000 2.325 185 S HA -0.124 4.347 4.470 0.002 0.000 0.214 185 S C 2.155 176.718 174.600 -0.062 0.000 1.031 185 S CA 0.583 58.748 58.200 -0.059 0.000 0.972 185 S CB -1.079 62.099 63.200 -0.037 0.000 0.908 185 S HN 0.349 nan 8.310 nan 0.000 0.453 186 L N 0.937 122.112 121.223 -0.079 0.000 2.230 186 L HA -0.171 4.170 4.340 0.002 0.000 0.217 186 L C 2.597 179.424 176.870 -0.072 0.000 1.090 186 L CA 1.365 56.144 54.840 -0.102 0.000 0.771 186 L CB -0.472 41.479 42.059 -0.180 0.000 0.892 186 L HN 0.419 nan 8.230 nan 0.000 0.438 187 L N -1.040 120.147 121.223 -0.060 0.000 2.034 187 L HA -0.195 4.146 4.340 0.002 0.000 0.203 187 L C 2.590 179.503 176.870 0.071 0.000 1.074 187 L CA 1.304 56.154 54.840 0.016 0.000 0.748 187 L CB -0.525 41.510 42.059 -0.042 0.000 0.905 187 L HN 0.264 nan 8.230 nan 0.000 0.439 188 K N 0.306 120.723 120.400 0.028 0.000 1.988 188 K HA -0.283 4.038 4.320 0.002 0.000 0.221 188 K C 1.964 178.589 176.600 0.042 0.000 1.053 188 K CA 1.999 58.316 56.287 0.050 0.000 0.959 188 K CB -0.247 32.257 32.500 0.007 0.000 0.728 188 K HN 0.276 nan 8.250 nan 0.000 0.447 189 A N 1.464 124.288 122.820 0.007 0.000 1.877 189 A HA -0.299 4.023 4.320 0.002 0.000 0.218 189 A C 1.810 179.392 177.584 -0.005 0.000 1.301 189 A CA 2.628 54.662 52.037 -0.005 0.000 0.699 189 A CB -1.380 17.606 19.000 -0.023 0.000 0.844 189 A HN 0.649 nan 8.150 nan 0.000 0.464 190 N N -1.466 117.225 118.700 -0.015 0.000 2.573 190 N HA 0.142 4.883 4.740 0.002 0.000 0.187 190 N C 1.057 176.560 175.510 -0.012 0.000 1.107 190 N CA 0.810 53.846 53.050 -0.023 0.000 0.918 190 N CB 0.121 38.581 38.487 -0.045 0.000 0.966 190 N HN 0.467 nan 8.380 nan 0.000 0.448 191 L N -2.673 118.562 121.223 0.020 0.000 3.284 191 L HA 0.313 4.654 4.340 0.002 0.000 0.294 191 L C 0.841 177.718 176.870 0.013 0.000 1.183 191 L CA 0.125 54.970 54.840 0.008 0.000 1.056 191 L CB 0.600 42.695 42.059 0.059 0.000 1.513 191 L HN 0.101 nan 8.230 nan 0.000 0.601 192 G N -0.089 108.749 108.800 0.063 0.000 2.160 192 G HA2 -0.345 3.616 3.960 0.002 0.000 0.251 192 G HA3 -0.345 3.616 3.960 0.002 0.000 0.251 192 G C 0.032 175.030 174.900 0.163 0.000 1.008 192 G CA 0.235 45.375 45.100 0.067 0.000 0.724 192 G HN 0.358 nan 8.290 nan 0.000 0.514 193 W N 0.594 121.871 121.300 -0.038 0.000 2.238 193 W HA 0.449 5.110 4.660 0.002 0.000 0.321 193 W C 1.174 177.670 176.519 -0.037 0.000 1.293 193 W CA -1.029 56.294 57.345 -0.037 0.000 1.204 193 W CB 0.632 30.064 29.460 -0.046 0.000 1.167 193 W HN 0.143 nan 8.180 nan 0.000 0.553 194 E N 1.944 122.355 120.200 0.352 0.000 4.442 194 E HA -0.099 4.252 4.350 0.002 0.000 0.560 194 E C 0.693 177.268 176.600 -0.042 0.000 1.511 194 E CA 1.310 57.769 56.400 0.097 0.000 3.706 194 E CB 0.229 29.970 29.700 0.067 0.000 1.276 194 E HN 0.563 nan 8.360 nan 0.000 0.419 195 A N -1.051 121.714 122.820 -0.092 0.000 2.377 195 A HA 0.196 4.518 4.320 0.002 0.000 0.209 195 A C 1.692 179.183 177.584 -0.155 0.000 1.359 195 A CA 0.223 52.186 52.037 -0.123 0.000 1.026 195 A CB 0.315 19.272 19.000 -0.072 0.000 1.224 195 A HN 0.221 nan 8.150 nan 0.000 0.528 196 V N 0.158 119.984 119.914 -0.148 0.000 2.403 196 V HA 0.053 4.174 4.120 0.002 0.000 0.239 196 V C 1.552 177.517 176.094 -0.214 0.000 1.041 196 V CA 0.667 62.885 62.300 -0.137 0.000 1.051 196 V CB -0.381 31.390 31.823 -0.087 0.000 0.704 196 V HN 0.408 nan 8.190 nan 0.000 0.472 197 R N 0.102 120.449 120.500 -0.255 0.000 3.345 197 R HA 0.012 4.354 4.340 0.002 0.000 0.211 197 R C 0.926 176.772 176.300 -0.757 0.000 1.921 197 R CA 0.565 56.419 56.100 -0.410 0.000 1.609 197 R CB -0.366 29.721 30.300 -0.355 0.000 1.039 197 R HN 0.419 nan 8.270 nan 0.000 0.537 198 S N -1.053 114.331 115.700 -0.526 0.000 4.403 198 S HA 0.068 4.539 4.470 0.002 0.000 0.183 198 S C 1.394 175.782 174.600 -0.352 0.000 1.070 198 S CA -0.381 57.480 58.200 -0.564 0.000 1.145 198 S CB 0.195 63.115 63.200 -0.467 0.000 1.585 198 S HN 0.132 nan 8.310 nan 0.000 0.634 199 K N 2.103 122.349 120.400 -0.256 0.000 2.000 199 K HA -0.142 4.179 4.320 0.002 0.000 0.218 199 K C 2.249 178.785 176.600 -0.107 0.000 1.053 199 K CA 2.270 58.457 56.287 -0.167 0.000 0.946 199 K CB -1.015 31.428 32.500 -0.095 0.000 0.723 199 K HN 0.538 nan 8.250 nan 0.000 0.446 200 S N 0.620 116.254 115.700 -0.110 0.000 2.412 200 S HA -0.303 4.169 4.470 0.002 0.000 0.246 200 S C 2.181 176.739 174.600 -0.069 0.000 1.073 200 S CA 2.480 60.633 58.200 -0.078 0.000 1.186 200 S CB -0.899 62.239 63.200 -0.103 0.000 1.084 200 S HN 0.437 nan 8.310 nan 0.000 0.434 201 A N 0.821 123.555 122.820 -0.143 0.000 2.015 201 A HA 0.219 4.540 4.320 0.002 0.000 0.219 201 A C 2.251 179.816 177.584 -0.031 0.000 1.163 201 A CA 1.360 53.335 52.037 -0.103 0.000 0.646 201 A CB -0.676 18.202 19.000 -0.204 0.000 0.806 201 A HN 0.500 nan 8.150 nan 0.000 0.448 202 L N -0.251 120.937 121.223 -0.058 0.000 2.109 202 L HA -0.075 4.266 4.340 0.002 0.000 0.207 202 L C 1.596 178.656 176.870 0.318 0.000 1.086 202 L CA 1.821 56.690 54.840 0.049 0.000 0.760 202 L CB -0.374 41.507 42.059 -0.297 0.000 0.910 202 L HN 0.290 nan 8.230 nan 0.000 0.437 203 D N -0.850 119.705 120.400 0.259 0.000 2.149 203 D HA -0.159 4.483 4.640 0.002 0.000 0.201 203 D C 2.059 178.435 176.300 0.126 0.000 0.972 203 D CA 0.692 54.827 54.000 0.226 0.000 0.835 203 D CB 0.009 40.898 40.800 0.149 0.000 0.966 203 D HN 0.332 nan 8.370 nan 0.000 0.476 204 E N 0.221 120.475 120.200 0.090 0.000 2.085 204 E HA -0.153 4.199 4.350 0.002 0.000 0.194 204 E C 1.984 178.635 176.600 0.085 0.000 0.994 204 E CA 0.614 57.054 56.400 0.066 0.000 0.801 204 E CB -0.140 29.590 29.700 0.050 0.000 0.743 204 E HN 0.285 nan 8.360 nan 0.000 0.453 205 M N 0.111 119.783 119.600 0.121 0.000 2.435 205 M HA -0.166 4.315 4.480 0.002 0.000 0.262 205 M C 1.821 178.201 176.300 0.134 0.000 1.065 205 M CA 0.813 56.199 55.300 0.143 0.000 1.076 205 M CB 0.188 32.903 32.600 0.192 0.000 1.403 205 M HN 0.015 nan 8.290 nan 0.000 0.454 206 V N -1.733 118.245 119.914 0.106 0.000 2.795 206 V HA 0.057 4.178 4.120 0.002 0.000 0.243 206 V C 2.376 178.480 176.094 0.017 0.000 1.069 206 V CA 1.148 63.476 62.300 0.046 0.000 1.089 206 V CB -1.012 30.801 31.823 -0.017 0.000 0.756 206 V HN 0.427 nan 8.190 nan 0.000 0.471 207 A N 1.086 123.921 122.820 0.025 0.000 1.940 207 A HA -0.224 4.098 4.320 0.002 0.000 0.219 207 A C 1.867 179.457 177.584 0.009 0.000 1.176 207 A CA 2.272 54.314 52.037 0.008 0.000 0.631 207 A CB -0.716 18.294 19.000 0.015 0.000 0.814 207 A HN 0.562 nan 8.150 nan 0.000 0.446 208 N N -0.469 118.249 118.700 0.029 0.000 2.521 208 N HA 0.160 4.901 4.740 0.002 0.000 0.188 208 N C 1.057 176.586 175.510 0.032 0.000 1.146 208 N CA 1.011 54.079 53.050 0.031 0.000 0.893 208 N CB -0.183 38.330 38.487 0.043 0.000 0.975 208 N HN 0.643 nan 8.380 nan 0.000 0.451 209 G N 0.386 109.201 108.800 0.024 0.000 2.305 209 G HA2 -0.281 3.681 3.960 0.002 0.000 0.287 209 G HA3 -0.281 3.681 3.960 0.002 0.000 0.287 209 G C 0.717 175.668 174.900 0.085 0.000 1.036 209 G CA 0.404 45.513 45.100 0.015 0.000 0.887 209 G HN 0.391 nan 8.290 nan 0.000 0.505 210 L N -1.822 119.481 121.223 0.133 0.000 2.202 210 L HA 0.280 4.621 4.340 0.002 0.000 0.205 210 L C 0.740 177.777 176.870 0.279 0.000 1.083 210 L CA 0.633 55.588 54.840 0.191 0.000 0.790 210 L CB -0.067 42.101 42.059 0.181 0.000 0.942 210 L HN 0.265 nan 8.230 nan 0.000 0.452 211 L N -2.715 118.685 121.223 0.295 0.000 2.370 211 L HA 0.405 4.747 4.340 0.002 0.000 0.266 211 L C -1.255 175.876 176.870 0.434 0.000 1.002 211 L CA -0.946 54.136 54.840 0.405 0.000 0.818 211 L CB 0.357 42.642 42.059 0.376 0.000 1.325 211 L HN -0.162 nan 8.230 nan 0.000 0.418 212 W N 1.883 123.289 121.300 0.176 0.000 2.316 212 W HA 0.587 5.249 4.660 0.002 0.000 0.311 212 W C 0.282 176.880 176.519 0.131 0.000 1.217 212 W CA -0.316 57.093 57.345 0.107 0.000 1.199 212 W CB 0.729 30.232 29.460 0.071 0.000 1.202 212 W HN 0.293 nan 8.180 nan 0.000 0.528 213 I N 3.038 123.721 120.570 0.188 0.000 3.079 213 I HA 0.185 4.357 4.170 0.002 0.000 0.295 213 I C -0.264 176.011 176.117 0.263 0.000 1.094 213 I CA 0.007 61.345 61.300 0.064 0.000 1.295 213 I CB 0.881 38.898 38.000 0.029 0.000 1.443 213 I HN 0.448 nan 8.210 nan 0.000 0.607 214 D N 2.660 123.285 120.400 0.375 0.000 2.484 214 D HA 0.166 4.808 4.640 0.002 0.000 0.206 214 D C -0.877 175.702 176.300 0.463 0.000 1.322 214 D CA -0.281 53.948 54.000 0.382 0.000 0.913 214 D CB 0.228 41.206 40.800 0.297 0.000 1.559 214 D HN 0.296 nan 8.370 nan 0.000 0.565 215 Y N 1.772 122.107 120.300 0.058 0.000 2.517 215 Y HA 0.223 4.775 4.550 0.002 0.000 0.281 215 Y C 1.417 177.343 175.900 0.043 0.000 1.125 215 Y CA 0.195 58.327 58.100 0.053 0.000 1.283 215 Y CB -0.202 38.275 38.460 0.028 0.000 1.042 215 Y HN 0.477 nan 8.280 nan 0.000 0.547 216 Q N 0.504 120.417 119.800 0.189 0.000 3.184 216 Q HA 0.403 4.744 4.340 0.002 0.000 0.288 216 Q C 0.108 176.151 176.000 0.073 0.000 1.412 216 Q CA 0.028 55.890 55.803 0.098 0.000 0.991 216 Q CB -0.552 28.215 28.738 0.049 0.000 1.688 216 Q HN 0.443 nan 8.270 nan 0.000 0.554 217 G N 0.244 109.088 108.800 0.072 0.000 4.340 217 G HA2 0.434 4.396 3.960 0.002 0.000 0.232 217 G HA3 0.434 4.396 3.960 0.002 0.000 0.232 217 G C -0.226 174.697 174.900 0.038 0.000 3.572 217 G CA -0.182 44.945 45.100 0.045 0.000 0.648 217 G HN 0.705 nan 8.290 nan 0.000 0.221 218 G N -0.932 107.891 108.800 0.039 0.000 2.371 218 G HA2 0.461 4.422 3.960 0.002 0.000 0.663 218 G HA3 0.461 4.422 3.960 0.002 0.000 0.663 218 G C 0.850 175.765 174.900 0.026 0.000 1.311 218 G CA 0.636 45.755 45.100 0.031 0.000 0.985 218 G HN 1.563 nan 8.290 nan 0.000 0.566 219 A N -0.530 122.300 122.820 0.016 0.000 1.968 219 A HA 0.364 4.685 4.320 0.002 0.000 0.217 219 A C 1.106 178.686 177.584 -0.007 0.000 1.169 219 A CA 2.114 54.154 52.037 0.005 0.000 0.638 219 A CB -0.261 18.740 19.000 0.002 0.000 0.812 219 A HN 0.786 nan 8.150 nan 0.000 0.446 220 E N -0.042 120.161 120.200 0.004 0.000 2.331 220 E HA 0.490 4.841 4.350 0.002 0.000 0.272 220 E C -0.191 176.425 176.600 0.027 0.000 1.036 220 E CA -0.297 56.105 56.400 0.004 0.000 0.864 220 E CB 0.921 30.627 29.700 0.010 0.000 1.035 220 E HN 0.410 nan 8.360 nan 0.000 0.408 221 A N 4.438 127.281 122.820 0.039 0.000 2.354 221 A HA 0.339 4.660 4.320 0.002 0.000 0.269 221 A C -0.787 176.988 177.584 0.319 0.000 1.109 221 A CA -0.493 51.611 52.037 0.112 0.000 0.800 221 A CB 0.383 19.436 19.000 0.089 0.000 1.045 221 A HN 0.459 nan 8.150 nan 0.000 0.489 222 L N 2.168 123.612 121.223 0.369 0.000 2.317 222 L HA 0.374 4.716 4.340 0.002 0.000 0.281 222 L C -0.762 176.525 176.870 0.695 0.000 1.024 222 L CA -0.013 55.098 54.840 0.452 0.000 0.810 222 L CB 0.618 42.833 42.059 0.260 0.000 1.240 222 L HN 0.720 nan 8.230 nan 0.000 0.427 223 Y N 1.211 121.615 120.300 0.172 0.000 2.335 223 Y HA 0.331 4.882 4.550 0.002 0.000 0.338 223 Y C -0.428 175.585 175.900 0.190 0.000 0.977 223 Y CA -0.918 57.338 58.100 0.260 0.000 1.114 223 Y CB 1.751 40.302 38.460 0.151 0.000 1.182 223 Y HN 0.507 nan 8.280 nan 0.000 0.463 224 W N 1.645 123.130 121.300 0.309 0.000 2.671 224 W HA 0.326 4.987 4.660 0.002 0.000 0.360 224 W C -0.601 176.058 176.519 0.235 0.000 1.128 224 W CA -0.816 56.678 57.345 0.249 0.000 1.184 224 W CB 0.760 30.322 29.460 0.169 0.000 1.415 224 W HN 0.295 nan 8.180 nan 0.000 0.604 225 D N 1.288 121.991 120.400 0.505 0.000 2.349 225 D HA 0.249 4.890 4.640 0.002 0.000 0.232 225 D C -1.616 174.862 176.300 0.297 0.000 1.071 225 D CA -2.146 52.079 54.000 0.376 0.000 0.832 225 D CB 2.151 43.164 40.800 0.356 0.000 1.086 225 D HN -0.146 nan 8.370 nan 0.000 0.504 226 P HA -0.240 nan 4.420 nan 0.000 0.217 226 P C 1.448 178.761 177.300 0.021 0.000 1.158 226 P CA 1.650 64.733 63.100 -0.029 0.000 0.887 226 P CB 0.122 31.850 31.700 0.047 0.000 0.792 227 S N -1.512 114.236 115.700 0.081 0.000 2.399 227 S HA -0.214 4.257 4.470 0.002 0.000 0.231 227 S C 1.944 176.618 174.600 0.123 0.000 1.022 227 S CA 0.591 58.828 58.200 0.061 0.000 0.983 227 S CB -1.942 61.284 63.200 0.043 0.000 0.803 227 S HN 0.389 nan 8.310 nan 0.000 0.480 228 W N 2.187 123.556 121.300 0.114 0.000 2.316 228 W HA -0.218 4.443 4.660 0.002 0.000 0.279 228 W C 1.491 178.071 176.519 0.103 0.000 1.208 228 W CA 1.127 58.562 57.345 0.151 0.000 1.182 228 W CB -0.356 29.271 29.460 0.278 0.000 1.134 228 W HN 0.350 nan 8.180 nan 0.000 0.560 229 I N 1.005 121.522 120.570 -0.087 0.000 2.179 229 I HA -0.282 3.890 4.170 0.002 0.000 0.242 229 I C 1.840 177.807 176.117 -0.250 0.000 1.088 229 I CA 1.976 63.153 61.300 -0.205 0.000 1.357 229 I CB -0.635 37.291 38.000 -0.124 0.000 1.051 229 I HN -0.171 nan 8.210 nan 0.000 0.409 230 T N 1.623 116.071 114.554 -0.176 0.000 3.219 230 T HA 0.050 4.401 4.350 0.002 0.000 0.249 230 T C 0.546 175.149 174.700 -0.162 0.000 1.099 230 T CA -0.405 61.603 62.100 -0.154 0.000 0.988 230 T CB -0.603 68.203 68.868 -0.104 0.000 0.999 230 T HN 0.401 nan 8.240 nan 0.000 0.550 231 R N 2.115 122.461 120.500 -0.258 0.000 2.638 231 R HA 0.134 4.476 4.340 0.002 0.000 0.351 231 R C -0.061 176.127 176.300 -0.187 0.000 0.871 231 R CA 0.063 56.012 56.100 -0.251 0.000 1.091 231 R CB -0.140 29.854 30.300 -0.510 0.000 0.900 231 R HN 0.254 nan 8.270 nan 0.000 0.405 232 Q N 0.000 119.739 119.800 -0.102 0.000 2.315 232 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 232 Q CA 0.000 55.760 55.803 -0.071 0.000 1.022 232 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 232 Q HN 0.000 nan 8.270 nan 0.000 0.481