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 3k1r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDRKVAREFR HKVDFLIEND AEKDYLYDVL RMYHQTMDVA VLVGDLKLVI DATA SEQUENCE NEPSRLPLFD AIRPLIPLKH QVEYDQLTPR RSRKLKEVRL DRLHPEGLGL DATA SEQUENCE SVRGGLEFGC GLFISHLIKG GQADSVGLQV GDEIVRINGY SISSCTHEEV DATA SEQUENCE INLIRTEKTV SIKVRHIGLI PVKSSPDEPL TWQYVDQFVS ES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 D N 1.505 121.887 120.400 -0.030 0.000 2.312 2 D HA 0.102 4.743 4.640 0.003 0.000 0.211 2 D C 2.044 178.322 176.300 -0.037 0.000 0.964 2 D CA 1.112 55.087 54.000 -0.041 0.000 0.877 2 D CB 0.227 40.995 40.800 -0.053 0.000 0.924 2 D HN 0.377 nan 8.370 nan 0.000 0.515 3 R N -0.289 120.194 120.500 -0.029 0.000 2.161 3 R HA 0.022 4.364 4.340 0.003 0.000 0.213 3 R C 2.009 178.294 176.300 -0.025 0.000 1.055 3 R CA 0.568 56.652 56.100 -0.027 0.000 0.996 3 R CB 0.122 30.409 30.300 -0.022 0.000 0.901 3 R HN 0.066 nan 8.270 nan 0.000 0.456 4 K N 0.672 121.060 120.400 -0.019 0.000 2.076 4 K HA -0.053 4.269 4.320 0.003 0.000 0.204 4 K C 1.839 178.430 176.600 -0.015 0.000 1.051 4 K CA 0.921 57.199 56.287 -0.015 0.000 0.949 4 K CB 0.179 32.675 32.500 -0.006 0.000 0.726 4 K HN -0.063 nan 8.250 nan 0.000 0.443 5 V N 1.591 121.498 119.914 -0.011 0.000 2.295 5 V HA -0.250 3.872 4.120 0.003 0.000 0.246 5 V C 2.469 178.583 176.094 0.033 0.000 1.049 5 V CA 2.049 64.350 62.300 0.002 0.000 1.024 5 V CB -0.726 31.081 31.823 -0.026 0.000 0.648 5 V HN 0.501 nan 8.190 nan 0.000 0.447 6 A N -0.075 122.753 122.820 0.013 0.000 1.902 6 A HA -0.264 4.058 4.320 0.003 0.000 0.217 6 A C 2.400 179.999 177.584 0.024 0.000 1.181 6 A CA 2.129 54.197 52.037 0.052 0.000 0.623 6 A CB -0.560 18.439 19.000 -0.001 0.000 0.818 6 A HN 0.508 nan 8.150 nan 0.000 0.443 7 R N -0.171 120.287 120.500 -0.070 0.000 2.070 7 R HA -0.160 4.181 4.340 0.003 0.000 0.233 7 R C 2.052 178.078 176.300 -0.456 0.000 1.137 7 R CA 1.874 57.831 56.100 -0.240 0.000 0.945 7 R CB -0.309 29.890 30.300 -0.170 0.000 0.845 7 R HN 0.657 nan 8.270 nan 0.000 0.430 8 E N -0.536 119.547 120.200 -0.195 0.000 2.110 8 E HA -0.206 4.146 4.350 0.003 0.000 0.193 8 E C 1.694 178.306 176.600 0.019 0.000 0.988 8 E CA 1.276 57.624 56.400 -0.087 0.000 0.804 8 E CB -0.183 29.534 29.700 0.028 0.000 0.745 8 E HN 0.304 nan 8.360 nan 0.000 0.458 9 F N 1.640 121.555 119.950 -0.058 0.000 2.146 9 F HA -0.096 4.432 4.527 0.002 0.000 0.298 9 F C 2.367 178.202 175.800 0.057 0.000 1.096 9 F CA 1.418 59.427 58.000 0.016 0.000 1.275 9 F CB -0.032 38.993 39.000 0.040 0.000 1.008 9 F HN -0.235 nan 8.300 nan 0.000 0.480 10 R N -0.712 119.777 120.500 -0.019 0.000 2.105 10 R HA -0.190 4.152 4.340 0.003 0.000 0.239 10 R C 2.251 178.557 176.300 0.011 0.000 1.135 10 R CA 2.110 58.200 56.100 -0.017 0.000 0.967 10 R CB -0.577 29.734 30.300 0.018 0.000 0.861 10 R HN 0.506 nan 8.270 nan 0.000 0.442 11 H N -0.547 118.519 119.070 -0.007 0.000 2.353 11 H HA -0.080 4.478 4.556 0.003 0.000 0.300 11 H C 1.955 177.275 175.328 -0.014 0.000 1.090 11 H CA 1.479 57.525 56.048 -0.003 0.000 1.327 11 H CB 0.171 29.930 29.762 -0.006 0.000 1.383 11 H HN 0.189 nan 8.280 nan 0.000 0.508 12 K N 0.353 120.780 120.400 0.046 0.000 2.097 12 K HA -0.087 4.235 4.320 0.003 0.000 0.205 12 K C 2.220 178.778 176.600 -0.070 0.000 1.050 12 K CA 1.062 57.347 56.287 -0.003 0.000 0.938 12 K CB 0.070 32.546 32.500 -0.040 0.000 0.718 12 K HN 0.053 nan 8.250 nan 0.000 0.442 13 V N 2.074 121.829 119.914 -0.265 0.000 2.307 13 V HA -0.242 3.880 4.120 0.003 0.000 0.245 13 V C 1.586 177.625 176.094 -0.093 0.000 1.045 13 V CA 1.903 64.030 62.300 -0.288 0.000 1.024 13 V CB -0.408 31.132 31.823 -0.472 0.000 0.651 13 V HN 0.276 nan 8.190 nan 0.000 0.449 14 D N -0.506 119.896 120.400 0.003 0.000 2.144 14 D HA -0.174 4.468 4.640 0.003 0.000 0.199 14 D C 1.851 178.194 176.300 0.071 0.000 0.984 14 D CA 1.229 55.261 54.000 0.053 0.000 0.834 14 D CB -0.278 40.582 40.800 0.101 0.000 0.955 14 D HN 0.471 nan 8.370 nan 0.000 0.465 15 F N 0.702 120.628 119.950 -0.040 0.000 2.206 15 F HA -0.009 4.520 4.527 0.002 0.000 0.298 15 F C 1.891 177.661 175.800 -0.050 0.000 1.090 15 F CA 1.014 58.991 58.000 -0.038 0.000 1.323 15 F CB 0.045 39.027 39.000 -0.031 0.000 1.028 15 F HN -0.123 nan 8.300 nan 0.000 0.492 16 L N -0.418 120.754 121.223 -0.085 0.000 2.513 16 L HA 0.232 4.574 4.340 0.003 0.000 0.222 16 L C -0.102 176.669 176.870 -0.164 0.000 1.096 16 L CA 0.125 54.862 54.840 -0.171 0.000 0.857 16 L CB 0.257 42.283 42.059 -0.054 0.000 1.026 16 L HN -0.119 nan 8.230 nan 0.000 0.469 17 I N -0.669 119.825 120.570 -0.128 0.000 2.447 17 I HA 0.138 4.310 4.170 0.003 0.000 0.287 17 I C 0.494 176.562 176.117 -0.082 0.000 1.023 17 I CA -0.228 61.008 61.300 -0.106 0.000 1.083 17 I CB 2.368 40.308 38.000 -0.100 0.000 1.245 17 I HN -0.006 nan 8.210 nan 0.000 0.434 18 E N 2.975 123.129 120.200 -0.077 0.000 2.060 18 E HA -0.068 4.284 4.350 0.003 0.000 0.189 18 E C 0.486 177.069 176.600 -0.028 0.000 0.974 18 E CA 0.534 56.901 56.400 -0.055 0.000 0.808 18 E CB 0.136 29.801 29.700 -0.059 0.000 0.768 18 E HN 0.503 nan 8.360 nan 0.000 0.453 19 N N 1.124 119.807 118.700 -0.028 0.000 2.497 19 N HA -0.050 4.692 4.740 0.003 0.000 0.271 19 N C 0.002 175.517 175.510 0.007 0.000 1.142 19 N CA 0.076 53.120 53.050 -0.011 0.000 0.965 19 N CB 0.942 39.419 38.487 -0.017 0.000 1.077 19 N HN -0.140 nan 8.380 nan 0.000 0.462 20 D N 2.376 122.789 120.400 0.022 0.000 2.144 20 D HA -0.060 4.582 4.640 0.003 0.000 0.200 20 D C 1.496 177.833 176.300 0.061 0.000 0.978 20 D CA 1.135 55.163 54.000 0.047 0.000 0.833 20 D CB -0.230 40.598 40.800 0.046 0.000 0.961 20 D HN 0.670 nan 8.370 nan 0.000 0.470 21 A N 0.752 123.599 122.820 0.046 0.000 1.969 21 A HA -0.165 4.157 4.320 0.003 0.000 0.218 21 A C 2.017 179.644 177.584 0.071 0.000 1.169 21 A CA 1.207 53.278 52.037 0.057 0.000 0.635 21 A CB -0.375 18.644 19.000 0.033 0.000 0.810 21 A HN 0.179 nan 8.150 nan 0.000 0.445 22 E N -0.173 120.049 120.200 0.037 0.000 2.107 22 E HA -0.154 4.198 4.350 0.003 0.000 0.191 22 E C 1.992 178.626 176.600 0.057 0.000 0.982 22 E CA 1.131 57.550 56.400 0.031 0.000 0.809 22 E CB -0.103 29.585 29.700 -0.020 0.000 0.756 22 E HN 0.587 nan 8.360 nan 0.000 0.459 23 K N 0.774 121.191 120.400 0.030 0.000 2.026 23 K HA -0.149 4.173 4.320 0.003 0.000 0.208 23 K C 1.799 178.448 176.600 0.081 0.000 1.048 23 K CA 1.442 57.722 56.287 -0.012 0.000 0.929 23 K CB -0.010 32.533 32.500 0.072 0.000 0.713 23 K HN 0.022 nan 8.250 nan 0.000 0.439 24 D N 0.039 120.546 120.400 0.178 0.000 2.123 24 D HA -0.200 4.441 4.640 0.003 0.000 0.196 24 D C 1.730 178.148 176.300 0.195 0.000 0.992 24 D CA 1.147 55.279 54.000 0.220 0.000 0.833 24 D CB -0.290 40.608 40.800 0.162 0.000 0.954 24 D HN 0.236 nan 8.370 nan 0.000 0.455 25 Y N 0.986 121.317 120.300 0.050 0.000 2.242 25 Y HA -0.162 4.389 4.550 0.003 0.000 0.291 25 Y C 2.140 178.053 175.900 0.022 0.000 1.137 25 Y CA 0.893 59.015 58.100 0.036 0.000 1.181 25 Y CB -0.263 38.206 38.460 0.015 0.000 0.989 25 Y HN -0.073 nan 8.280 nan 0.000 0.527 26 L N -0.448 120.802 121.223 0.045 0.000 1.994 26 L HA -0.225 4.116 4.340 0.003 0.000 0.208 26 L C 1.926 178.732 176.870 -0.106 0.000 1.071 26 L CA 1.948 56.730 54.840 -0.096 0.000 0.745 26 L CB -1.271 40.669 42.059 -0.199 0.000 0.892 26 L HN 0.265 nan 8.230 nan 0.000 0.431 27 Y N -0.361 119.978 120.300 0.066 0.000 2.274 27 Y HA -0.210 4.342 4.550 0.004 0.000 0.290 27 Y C 2.613 178.520 175.900 0.013 0.000 1.145 27 Y CA 1.468 59.613 58.100 0.074 0.000 1.203 27 Y CB -0.756 37.754 38.460 0.083 0.000 0.984 27 Y HN 0.347 nan 8.280 nan 0.000 0.533 28 D N -0.044 120.415 120.400 0.099 0.000 2.117 28 D HA -0.132 4.510 4.640 0.003 0.000 0.198 28 D C 2.221 178.488 176.300 -0.055 0.000 0.982 28 D CA 1.706 55.714 54.000 0.012 0.000 0.828 28 D CB 0.067 40.851 40.800 -0.027 0.000 0.967 28 D HN 0.284 nan 8.370 nan 0.000 0.464 29 V N -0.720 119.084 119.914 -0.183 0.000 2.667 29 V HA -0.105 4.017 4.120 0.003 0.000 0.252 29 V C 2.586 178.681 176.094 0.003 0.000 1.065 29 V CA 0.855 63.061 62.300 -0.158 0.000 1.083 29 V CB -0.796 30.836 31.823 -0.318 0.000 0.692 29 V HN 0.088 nan 8.190 nan 0.000 0.468 30 L N -0.506 120.741 121.223 0.039 0.000 2.109 30 L HA -0.003 4.339 4.340 0.003 0.000 0.207 30 L C 3.040 180.006 176.870 0.159 0.000 1.086 30 L CA 1.624 56.533 54.840 0.114 0.000 0.760 30 L CB -0.551 41.562 42.059 0.089 0.000 0.910 30 L HN 0.193 nan 8.230 nan 0.000 0.437 31 R N -0.607 119.966 120.500 0.121 0.000 2.091 31 R HA -0.156 4.186 4.340 0.003 0.000 0.238 31 R C 2.343 178.712 176.300 0.114 0.000 1.136 31 R CA 1.344 57.514 56.100 0.118 0.000 0.959 31 R CB -0.097 30.256 30.300 0.087 0.000 0.856 31 R HN 0.240 nan 8.270 nan 0.000 0.437 32 M N -0.844 118.807 119.600 0.085 0.000 2.132 32 M HA -0.187 4.295 4.480 0.003 0.000 0.263 32 M C 2.011 178.363 176.300 0.088 0.000 1.065 32 M CA 1.410 56.748 55.300 0.063 0.000 1.122 32 M CB -0.960 31.663 32.600 0.038 0.000 1.365 32 M HN 0.145 nan 8.290 nan 0.000 0.411 33 Y N 0.457 120.768 120.300 0.018 0.000 2.181 33 Y HA -0.265 4.287 4.550 0.004 0.000 0.288 33 Y C 2.648 178.579 175.900 0.051 0.000 1.146 33 Y CA 2.132 60.244 58.100 0.020 0.000 1.164 33 Y CB -0.867 37.604 38.460 0.019 0.000 0.982 33 Y HN 0.406 nan 8.280 nan 0.000 0.515 34 H N -0.188 118.794 119.070 -0.146 0.000 2.422 34 H HA -0.165 4.393 4.556 0.003 0.000 0.298 34 H C 1.695 176.910 175.328 -0.188 0.000 1.098 34 H CA 1.875 57.795 56.048 -0.214 0.000 1.315 34 H CB 0.219 29.937 29.762 -0.073 0.000 1.382 34 H HN 0.559 nan 8.280 nan 0.000 0.523 35 Q N -0.502 119.173 119.800 -0.208 0.000 2.163 35 Q HA -0.056 4.286 4.340 0.003 0.000 0.198 35 Q C 2.313 178.199 176.000 -0.189 0.000 0.954 35 Q CA 1.700 57.373 55.803 -0.217 0.000 0.851 35 Q CB 0.323 29.004 28.738 -0.095 0.000 0.928 35 Q HN 0.543 nan 8.270 nan 0.000 0.459 36 T N -2.919 111.541 114.554 -0.157 0.000 3.023 36 T HA 0.094 4.446 4.350 0.003 0.000 0.249 36 T C 1.035 175.645 174.700 -0.150 0.000 1.050 36 T CA -0.083 61.950 62.100 -0.111 0.000 1.088 36 T CB 0.358 69.203 68.868 -0.037 0.000 0.946 36 T HN 0.049 nan 8.240 nan 0.000 0.480 37 M N 1.537 120.945 119.600 -0.319 0.000 2.751 37 M HA -0.123 4.358 4.480 0.003 0.000 0.199 37 M C -0.584 175.636 176.300 -0.133 0.000 0.550 37 M CA 0.443 55.495 55.300 -0.414 0.000 0.640 37 M CB -2.395 30.106 32.600 -0.165 0.000 2.351 37 M HN 0.454 nan 8.290 nan 0.000 0.613 38 D N 1.101 121.533 120.400 0.054 0.000 2.411 38 D HA 0.327 4.969 4.640 0.003 0.000 0.225 38 D C 0.975 177.403 176.300 0.214 0.000 1.156 38 D CA 0.049 54.107 54.000 0.097 0.000 0.874 38 D CB 1.089 41.927 40.800 0.064 0.000 1.034 38 D HN 0.181 nan 8.370 nan 0.000 0.502 39 V N 4.636 124.610 119.914 0.099 0.000 2.453 39 V HA -0.132 3.990 4.120 0.003 0.000 0.247 39 V C 2.050 178.124 176.094 -0.033 0.000 1.048 39 V CA 2.194 64.486 62.300 -0.013 0.000 1.049 39 V CB -0.068 31.723 31.823 -0.054 0.000 0.672 39 V HN 0.606 nan 8.190 nan 0.000 0.457 40 A N -0.361 122.449 122.820 -0.017 0.000 1.877 40 A HA -0.143 4.179 4.320 0.003 0.000 0.216 40 A C 2.347 179.921 177.584 -0.016 0.000 1.186 40 A CA 2.216 54.238 52.037 -0.026 0.000 0.620 40 A CB -0.861 18.128 19.000 -0.018 0.000 0.822 40 A HN 0.434 nan 8.150 nan 0.000 0.443 41 V N -0.214 119.707 119.914 0.010 0.000 2.407 41 V HA -0.226 3.895 4.120 0.003 0.000 0.248 41 V C 2.503 178.611 176.094 0.023 0.000 1.055 41 V CA 1.938 64.252 62.300 0.023 0.000 1.049 41 V CB -0.739 31.108 31.823 0.041 0.000 0.662 41 V HN 0.628 nan 8.190 nan 0.000 0.455 42 L N 0.066 121.296 121.223 0.012 0.000 1.989 42 L HA -0.135 4.207 4.340 0.003 0.000 0.211 42 L C 2.369 179.242 176.870 0.005 0.000 1.071 42 L CA 2.077 56.901 54.840 -0.026 0.000 0.749 42 L CB -0.612 41.315 42.059 -0.220 0.000 0.890 42 L HN 0.127 nan 8.230 nan 0.000 0.431 43 V N 0.370 120.280 119.914 -0.006 0.000 2.343 43 V HA -0.216 3.905 4.120 0.003 0.000 0.247 43 V C 2.643 178.740 176.094 0.005 0.000 1.051 43 V CA 1.783 64.091 62.300 0.014 0.000 1.036 43 V CB -1.711 30.040 31.823 -0.120 0.000 0.654 43 V HN 0.667 nan 8.190 nan 0.000 0.451 44 G N -0.325 108.464 108.800 -0.019 0.000 2.418 44 G HA2 -0.252 3.709 3.960 0.003 0.000 0.217 44 G HA3 -0.252 3.709 3.960 0.003 0.000 0.217 44 G C 1.240 176.168 174.900 0.046 0.000 1.158 44 G CA 1.071 46.163 45.100 -0.013 0.000 0.771 44 G HN 0.504 nan 8.290 nan 0.000 0.545 45 D N 0.344 120.789 120.400 0.076 0.000 2.149 45 D HA -0.010 4.631 4.640 0.003 0.000 0.201 45 D C 2.622 179.056 176.300 0.224 0.000 0.972 45 D CA 0.245 54.338 54.000 0.155 0.000 0.835 45 D CB -0.218 40.630 40.800 0.081 0.000 0.966 45 D HN 0.276 nan 8.370 nan 0.000 0.476 46 L N 0.622 121.929 121.223 0.140 0.000 2.191 46 L HA -0.148 4.194 4.340 0.003 0.000 0.212 46 L C 2.211 179.151 176.870 0.117 0.000 1.103 46 L CA 1.010 55.928 54.840 0.130 0.000 0.769 46 L CB -0.243 41.882 42.059 0.109 0.000 0.908 46 L HN -0.004 nan 8.230 nan 0.000 0.438 47 K N -0.179 120.293 120.400 0.121 0.000 2.211 47 K HA -0.214 4.107 4.320 0.003 0.000 0.204 47 K C 1.996 178.679 176.600 0.138 0.000 1.047 47 K CA 1.024 57.393 56.287 0.137 0.000 0.935 47 K CB -0.242 32.261 32.500 0.005 0.000 0.728 47 K HN 0.121 nan 8.250 nan 0.000 0.452 48 L N 0.966 122.246 121.223 0.095 0.000 2.079 48 L HA -0.172 4.170 4.340 0.003 0.000 0.210 48 L C 2.042 178.879 176.870 -0.056 0.000 1.081 48 L CA 1.507 56.335 54.840 -0.020 0.000 0.752 48 L CB -0.222 41.721 42.059 -0.192 0.000 0.896 48 L HN 0.076 nan 8.230 nan 0.000 0.433 49 V N -3.413 116.500 119.914 -0.002 0.000 2.685 49 V HA 0.148 4.270 4.120 0.003 0.000 0.244 49 V C 1.421 177.490 176.094 -0.042 0.000 1.054 49 V CA 0.252 62.536 62.300 -0.025 0.000 1.076 49 V CB -0.600 31.236 31.823 0.021 0.000 0.725 49 V HN 0.183 nan 8.190 nan 0.000 0.467 50 I N 4.195 124.742 120.570 -0.039 0.000 2.227 50 I HA 0.236 4.408 4.170 0.003 0.000 0.297 50 I C 0.544 176.692 176.117 0.051 0.000 1.173 50 I CA 0.028 61.279 61.300 -0.080 0.000 1.356 50 I CB -0.336 37.486 38.000 -0.296 0.000 1.485 50 I HN 0.503 nan 8.210 nan 0.000 0.604 51 N N 4.497 123.183 118.700 -0.024 0.000 2.197 51 N HA 0.084 4.826 4.740 0.003 0.000 0.228 51 N C -0.263 175.182 175.510 -0.109 0.000 1.212 51 N CA -0.403 52.648 53.050 0.002 0.000 0.883 51 N CB 0.464 38.977 38.487 0.043 0.000 1.107 51 N HN 0.697 nan 8.380 nan 0.000 0.519 52 E N -1.781 118.240 120.200 -0.299 0.000 2.407 52 E HA 0.366 4.718 4.350 0.003 0.000 0.279 52 E C -2.700 173.516 176.600 -0.641 0.000 1.012 52 E CA -1.671 54.322 56.400 -0.678 0.000 0.800 52 E CB 1.258 30.689 29.700 -0.449 0.000 1.276 52 E HN -0.302 nan 8.360 nan 0.000 0.452 53 P HA -0.259 nan 4.420 nan 0.000 0.216 53 P C 1.479 178.607 177.300 -0.287 0.000 1.153 53 P CA 2.400 65.179 63.100 -0.535 0.000 0.858 53 P CB 0.023 31.387 31.700 -0.559 0.000 0.789 54 S N -1.043 114.500 115.700 -0.261 0.000 2.469 54 S HA -0.104 4.368 4.470 0.003 0.000 0.238 54 S C 1.756 176.279 174.600 -0.128 0.000 0.998 54 S CA 0.805 58.913 58.200 -0.153 0.000 0.957 54 S CB -0.771 62.345 63.200 -0.141 0.000 0.764 54 S HN 0.162 nan 8.310 nan 0.000 0.514 55 R N -0.033 120.370 120.500 -0.161 0.000 2.334 55 R HA 0.403 4.744 4.340 0.003 0.000 0.212 55 R C 1.603 177.825 176.300 -0.130 0.000 0.897 55 R CA 0.015 56.031 56.100 -0.141 0.000 1.056 55 R CB -0.204 30.001 30.300 -0.159 0.000 1.046 55 R HN 0.393 nan 8.270 nan 0.000 0.513 56 L N 0.923 122.094 121.223 -0.086 0.000 2.191 56 L HA -0.072 4.269 4.340 0.003 0.000 0.212 56 L C -0.836 176.091 176.870 0.095 0.000 1.103 56 L CA 1.069 55.927 54.840 0.031 0.000 0.769 56 L CB -0.920 41.185 42.059 0.077 0.000 0.908 56 L HN 0.014 nan 8.230 nan 0.000 0.438 57 P HA -0.158 nan 4.420 nan 0.000 0.228 57 P C 1.790 179.147 177.300 0.096 0.000 1.151 57 P CA 1.100 64.257 63.100 0.095 0.000 0.770 57 P CB 0.077 31.827 31.700 0.083 0.000 0.786 58 L N -2.549 118.679 121.223 0.009 0.000 2.131 58 L HA -0.183 4.159 4.340 0.003 0.000 0.210 58 L C 2.087 179.007 176.870 0.082 0.000 1.092 58 L CA 1.294 56.125 54.840 -0.016 0.000 0.759 58 L CB -0.722 41.240 42.059 -0.162 0.000 0.903 58 L HN -0.046 nan 8.230 nan 0.000 0.435 59 F N 0.280 120.323 119.950 0.155 0.000 2.161 59 F HA -0.252 4.277 4.527 0.002 0.000 0.300 59 F C 2.370 178.324 175.800 0.256 0.000 1.089 59 F CA 1.270 59.397 58.000 0.212 0.000 1.282 59 F CB -0.605 38.464 39.000 0.115 0.000 1.010 59 F HN 0.166 nan 8.300 nan 0.000 0.485 60 D N -0.200 120.416 120.400 0.361 0.000 2.117 60 D HA -0.100 4.541 4.640 0.003 0.000 0.198 60 D C 2.377 178.806 176.300 0.215 0.000 0.982 60 D CA 1.371 55.523 54.000 0.253 0.000 0.828 60 D CB -0.551 40.357 40.800 0.180 0.000 0.967 60 D HN 0.237 nan 8.370 nan 0.000 0.464 61 A N 0.595 123.552 122.820 0.228 0.000 1.972 61 A HA -0.103 4.219 4.320 0.003 0.000 0.219 61 A C 2.302 180.073 177.584 0.312 0.000 1.169 61 A CA 0.807 53.010 52.037 0.277 0.000 0.635 61 A CB -0.546 18.621 19.000 0.279 0.000 0.810 61 A HN 0.187 nan 8.150 nan 0.000 0.446 62 I N -1.630 119.103 120.570 0.271 0.000 2.584 62 I HA -0.107 4.065 4.170 0.003 0.000 0.255 62 I C 2.540 178.583 176.117 -0.123 0.000 1.145 62 I CA 0.624 61.964 61.300 0.067 0.000 1.462 62 I CB -0.235 37.865 38.000 0.166 0.000 1.102 62 I HN 0.291 nan 8.210 nan 0.000 0.433 63 R N 1.150 121.615 120.500 -0.058 0.000 2.119 63 R HA -0.198 4.144 4.340 0.003 0.000 0.246 63 R C -0.525 175.667 176.300 -0.181 0.000 1.146 63 R CA 2.038 57.998 56.100 -0.234 0.000 0.962 63 R CB -1.180 29.139 30.300 0.031 0.000 0.863 63 R HN 0.240 nan 8.270 nan 0.000 0.442 64 P HA -0.123 nan 4.420 nan 0.000 0.219 64 P C 0.747 177.985 177.300 -0.105 0.000 1.146 64 P CA 0.946 64.004 63.100 -0.069 0.000 0.808 64 P CB 0.046 31.729 31.700 -0.028 0.000 0.779 65 L N -1.515 119.609 121.223 -0.166 0.000 2.291 65 L HA -0.045 4.297 4.340 0.003 0.000 0.214 65 L C 1.083 177.905 176.870 -0.081 0.000 1.120 65 L CA 0.904 55.642 54.840 -0.169 0.000 0.799 65 L CB -1.003 40.882 42.059 -0.290 0.000 0.925 65 L HN -0.034 nan 8.230 nan 0.000 0.446 66 I N 2.141 122.630 120.570 -0.136 0.000 2.416 66 I HA 0.166 4.338 4.170 0.003 0.000 0.288 66 I C -1.860 174.268 176.117 0.018 0.000 1.051 66 I CA -2.564 58.705 61.300 -0.051 0.000 1.375 66 I CB 0.064 37.873 38.000 -0.318 0.000 1.407 66 I HN -0.029 nan 8.210 nan 0.000 0.516 67 P HA 0.012 nan 4.420 nan 0.000 0.268 67 P C 0.917 178.222 177.300 0.007 0.000 1.208 67 P CA -0.463 62.662 63.100 0.040 0.000 0.777 67 P CB 1.037 32.759 31.700 0.036 0.000 0.875 68 L N 2.504 123.712 121.223 -0.025 0.000 2.043 68 L HA -0.203 4.139 4.340 0.003 0.000 0.212 68 L C 2.373 179.219 176.870 -0.040 0.000 1.075 68 L CA 2.138 56.964 54.840 -0.024 0.000 0.752 68 L CB -1.622 40.421 42.059 -0.027 0.000 0.891 68 L HN 0.532 nan 8.230 nan 0.000 0.432 69 K N -2.015 118.314 120.400 -0.120 0.000 2.442 69 K HA -0.133 4.189 4.320 0.003 0.000 0.198 69 K C 1.155 177.652 176.600 -0.171 0.000 1.042 69 K CA 1.559 57.736 56.287 -0.184 0.000 0.958 69 K CB -0.355 31.972 32.500 -0.288 0.000 0.766 69 K HN 0.460 nan 8.250 nan 0.000 0.474 70 H N -0.224 118.884 119.070 0.062 0.000 2.893 70 H HA 0.180 4.738 4.556 0.003 0.000 0.270 70 H C 1.301 176.688 175.328 0.098 0.000 1.095 70 H CA -0.361 55.745 56.048 0.095 0.000 1.186 70 H CB 0.677 30.535 29.762 0.159 0.000 1.562 70 H HN 0.223 nan 8.280 nan 0.000 0.536 71 Q N 0.386 120.280 119.800 0.157 0.000 2.167 71 Q HA -0.097 4.245 4.340 0.003 0.000 0.202 71 Q C 2.019 178.112 176.000 0.155 0.000 0.970 71 Q CA 1.246 57.127 55.803 0.130 0.000 0.855 71 Q CB 0.299 29.074 28.738 0.061 0.000 0.911 71 Q HN 0.305 nan 8.270 nan 0.000 0.438 72 V N 0.955 120.938 119.914 0.116 0.000 2.307 72 V HA -0.250 3.871 4.120 0.003 0.000 0.245 72 V C 2.126 178.275 176.094 0.090 0.000 1.045 72 V CA 1.951 64.303 62.300 0.087 0.000 1.024 72 V CB -0.425 31.434 31.823 0.060 0.000 0.651 72 V HN 0.388 nan 8.190 nan 0.000 0.449 73 E N -0.888 119.381 120.200 0.117 0.000 2.106 73 E HA -0.265 4.087 4.350 0.003 0.000 0.192 73 E C 2.166 178.811 176.600 0.075 0.000 0.984 73 E CA 1.463 57.916 56.400 0.089 0.000 0.806 73 E CB -0.217 29.549 29.700 0.110 0.000 0.750 73 E HN 0.702 nan 8.360 nan 0.000 0.458 74 Y N 1.861 122.159 120.300 -0.004 0.000 2.165 74 Y HA -0.258 4.295 4.550 0.004 0.000 0.286 74 Y C 1.786 177.640 175.900 -0.077 0.000 1.155 74 Y CA 2.161 60.231 58.100 -0.049 0.000 1.164 74 Y CB -0.109 38.337 38.460 -0.025 0.000 0.978 74 Y HN 0.077 nan 8.280 nan 0.000 0.513 75 D N -0.121 120.309 120.400 0.050 0.000 2.144 75 D HA -0.193 4.449 4.640 0.003 0.000 0.199 75 D C 2.060 178.286 176.300 -0.122 0.000 0.984 75 D CA 1.643 55.615 54.000 -0.047 0.000 0.834 75 D CB -0.345 40.481 40.800 0.044 0.000 0.955 75 D HN 0.572 nan 8.370 nan 0.000 0.465 76 Q N -0.222 119.529 119.800 -0.080 0.000 2.167 76 Q HA -0.005 4.337 4.340 0.003 0.000 0.202 76 Q C 2.201 178.121 176.000 -0.133 0.000 0.970 76 Q CA 0.640 56.394 55.803 -0.081 0.000 0.855 76 Q CB 0.053 28.767 28.738 -0.040 0.000 0.911 76 Q HN 0.305 nan 8.270 nan 0.000 0.438 77 L N 0.438 121.543 121.223 -0.197 0.000 2.509 77 L HA 0.058 4.400 4.340 0.003 0.000 0.222 77 L C 0.920 177.557 176.870 -0.389 0.000 1.123 77 L CA 0.168 54.861 54.840 -0.245 0.000 0.856 77 L CB 0.027 41.952 42.059 -0.223 0.000 0.985 77 L HN 0.181 nan 8.230 nan 0.000 0.456 78 T N -2.748 111.498 114.554 -0.513 0.000 2.925 78 T HA 0.470 4.821 4.350 0.003 0.000 0.285 78 T C -2.633 171.831 174.700 -0.393 0.000 1.021 78 T CA -2.274 59.386 62.100 -0.733 0.000 1.042 78 T CB 1.509 69.657 68.868 -1.200 0.000 1.037 78 T HN -0.212 nan 8.240 nan 0.000 0.481 79 P HA 0.140 nan 4.420 nan 0.000 0.264 79 P C -0.536 176.770 177.300 0.011 0.000 1.193 79 P CA -0.248 62.845 63.100 -0.011 0.000 0.763 79 P CB 0.430 32.184 31.700 0.090 0.000 0.810 80 R N 3.814 124.358 120.500 0.074 0.000 2.220 80 R HA 0.296 4.638 4.340 0.003 0.000 0.340 80 R C 0.524 176.914 176.300 0.150 0.000 1.076 80 R CA -0.228 55.899 56.100 0.045 0.000 0.920 80 R CB 0.504 30.780 30.300 -0.040 0.000 1.062 80 R HN 0.461 nan 8.270 nan 0.000 0.469 81 R N 0.682 121.255 120.500 0.122 0.000 2.832 81 R HA 0.492 4.834 4.340 0.003 0.000 0.271 81 R C -0.661 175.690 176.300 0.085 0.000 0.996 81 R CA -0.592 55.590 56.100 0.137 0.000 0.977 81 R CB 2.284 32.653 30.300 0.116 0.000 1.168 81 R HN 0.398 nan 8.270 nan 0.000 0.482 82 S N -0.287 115.460 115.700 0.077 0.000 2.543 82 S HA 0.268 4.739 4.470 0.003 0.000 0.273 82 S C 0.006 174.632 174.600 0.043 0.000 1.152 82 S CA -0.770 57.462 58.200 0.052 0.000 0.910 82 S CB 1.341 64.564 63.200 0.038 0.000 1.105 82 S HN 0.668 nan 8.310 nan 0.000 0.465 83 R N 1.639 122.160 120.500 0.035 0.000 2.276 83 R HA 0.105 4.447 4.340 0.003 0.000 0.203 83 R C -0.063 176.248 176.300 0.018 0.000 1.017 83 R CA 0.445 56.561 56.100 0.026 0.000 1.010 83 R CB -0.047 30.267 30.300 0.024 0.000 0.900 83 R HN 0.449 nan 8.270 nan 0.000 0.469 84 K N 1.488 121.899 120.400 0.018 0.000 2.339 84 K HA 0.114 4.436 4.320 0.003 0.000 0.286 84 K C -0.544 176.063 176.600 0.012 0.000 1.050 84 K CA -0.323 55.971 56.287 0.012 0.000 0.956 84 K CB 0.751 33.257 32.500 0.011 0.000 0.990 84 K HN -0.211 nan 8.250 nan 0.000 0.475 85 L N 3.272 124.498 121.223 0.006 0.000 2.371 85 L HA 0.214 4.555 4.340 0.003 0.000 0.272 85 L C 0.236 177.107 176.870 0.002 0.000 1.124 85 L CA 0.246 55.087 54.840 0.003 0.000 0.816 85 L CB 0.743 42.799 42.059 -0.004 0.000 1.129 85 L HN 0.464 nan 8.230 nan 0.000 0.448 86 K N 3.116 123.519 120.400 0.004 0.000 2.213 86 K HA 0.346 4.668 4.320 0.003 0.000 0.270 86 K C -0.681 175.918 176.600 -0.002 0.000 1.002 86 K CA -0.479 55.810 56.287 0.002 0.000 0.868 86 K CB 0.884 33.388 32.500 0.006 0.000 1.093 86 K HN 0.661 nan 8.250 nan 0.000 0.454 87 E N 3.728 123.925 120.200 -0.004 0.000 2.171 87 E HA 0.342 4.694 4.350 0.003 0.000 0.271 87 E C -1.238 175.360 176.600 -0.004 0.000 0.916 87 E CA -0.982 55.415 56.400 -0.006 0.000 0.774 87 E CB 1.548 31.244 29.700 -0.008 0.000 1.128 87 E HN 0.451 nan 8.360 nan 0.000 0.403 88 V N 1.533 121.445 119.914 -0.004 0.000 2.962 88 V HA 0.731 4.853 4.120 0.003 0.000 0.313 88 V C -0.994 175.098 176.094 -0.003 0.000 1.099 88 V CA -1.159 61.139 62.300 -0.004 0.000 0.971 88 V CB 1.794 33.614 31.823 -0.004 0.000 1.028 88 V HN 0.678 nan 8.190 nan 0.000 0.430 89 R N 2.879 123.378 120.500 -0.002 0.000 2.393 89 R HA 0.810 5.152 4.340 0.003 0.000 0.315 89 R C -1.834 174.465 176.300 -0.001 0.000 0.952 89 R CA -0.448 55.652 56.100 0.001 0.000 0.842 89 R CB 1.174 31.475 30.300 0.003 0.000 1.163 89 R HN 0.806 nan 8.270 nan 0.000 0.450 90 L N 2.840 124.064 121.223 0.001 0.000 2.346 90 L HA 0.440 4.782 4.340 0.003 0.000 0.274 90 L C -0.816 176.060 176.870 0.011 0.000 1.007 90 L CA -0.603 54.235 54.840 -0.004 0.000 0.818 90 L CB 1.954 44.008 42.059 -0.008 0.000 1.284 90 L HN 0.680 nan 8.230 nan 0.000 0.424 91 D N 1.894 122.303 120.400 0.016 0.000 2.373 91 D HA 0.265 4.907 4.640 0.003 0.000 0.227 91 D C 0.873 177.212 176.300 0.066 0.000 1.091 91 D CA -0.175 53.855 54.000 0.050 0.000 0.840 91 D CB 1.124 41.975 40.800 0.085 0.000 1.060 91 D HN 0.375 nan 8.370 nan 0.000 0.502 92 R N 2.754 123.287 120.500 0.054 0.000 2.153 92 R HA 0.088 4.430 4.340 0.003 0.000 0.218 92 R C 1.466 177.808 176.300 0.069 0.000 1.072 92 R CA 0.501 56.634 56.100 0.054 0.000 0.990 92 R CB 0.205 30.527 30.300 0.036 0.000 0.889 92 R HN 0.493 nan 8.270 nan 0.000 0.452 93 L N 0.453 121.717 121.223 0.068 0.000 2.599 93 L HA 0.015 4.356 4.340 0.003 0.000 0.230 93 L C 1.074 177.983 176.870 0.066 0.000 1.141 93 L CA -0.091 54.782 54.840 0.054 0.000 0.877 93 L CB -0.466 41.613 42.059 0.033 0.000 1.009 93 L HN 0.216 nan 8.230 nan 0.000 0.447 94 H N 2.041 121.117 119.070 0.010 0.000 2.964 94 H HA -0.003 4.559 4.556 0.010 0.000 0.328 94 H C -1.543 173.791 175.328 0.010 0.000 1.030 94 H CA -1.026 55.028 56.048 0.010 0.000 1.445 94 H CB 1.507 31.276 29.762 0.011 0.000 1.449 94 H HN -0.080 nan 8.280 nan 0.000 0.581 95 P HA -0.150 nan 4.420 nan 0.000 0.217 95 P C 0.345 177.668 177.300 0.037 0.000 1.148 95 P CA 1.556 64.589 63.100 -0.112 0.000 0.834 95 P CB 0.257 31.836 31.700 -0.203 0.000 0.783 96 E N -1.580 118.756 120.200 0.226 0.000 2.501 96 E HA 0.328 4.680 4.350 0.003 0.000 0.201 96 E C 0.984 177.693 176.600 0.183 0.000 1.016 96 E CA 0.058 56.589 56.400 0.218 0.000 0.920 96 E CB 0.143 29.981 29.700 0.230 0.000 1.023 96 E HN 0.104 nan 8.360 nan 0.000 0.474 97 G N 0.859 109.778 108.800 0.198 0.000 2.645 97 G HA2 -0.334 3.627 3.960 0.003 0.000 0.239 97 G HA3 -0.334 3.627 3.960 0.003 0.000 0.239 97 G C 0.519 175.442 174.900 0.039 0.000 1.331 97 G CA -0.187 44.974 45.100 0.102 0.000 0.890 97 G HN 0.164 nan 8.290 nan 0.000 0.572 98 L N 1.173 122.408 121.223 0.019 0.000 2.270 98 L HA 0.331 4.673 4.340 0.003 0.000 0.210 98 L C 2.379 179.240 176.870 -0.015 0.000 1.104 98 L CA 1.119 55.953 54.840 -0.010 0.000 0.804 98 L CB -0.660 41.403 42.059 0.008 0.000 0.937 98 L HN 2.243 nan 8.230 nan 0.000 0.450 99 G N 1.502 110.308 108.800 0.011 0.000 2.225 99 G HA2 -0.213 3.748 3.960 0.003 0.000 0.264 99 G HA3 -0.213 3.748 3.960 0.003 0.000 0.264 99 G C -0.324 174.600 174.900 0.040 0.000 1.060 99 G CA 0.443 45.554 45.100 0.020 0.000 0.833 99 G HN 0.323 nan 8.290 nan 0.000 0.498 100 L N -3.694 117.561 121.223 0.054 0.000 2.469 100 L HA 1.009 5.351 4.340 0.003 0.000 0.256 100 L C -0.221 176.712 176.870 0.104 0.000 1.006 100 L CA -1.262 53.628 54.840 0.082 0.000 0.832 100 L CB 1.368 43.466 42.059 0.064 0.000 1.421 100 L HN 0.102 nan 8.230 nan 0.000 0.410 101 S N 0.098 115.892 115.700 0.157 0.000 2.607 101 S HA 0.943 5.414 4.470 0.003 0.000 0.303 101 S C -1.043 173.651 174.600 0.157 0.000 1.086 101 S CA -0.676 57.633 58.200 0.183 0.000 0.995 101 S CB 2.168 65.552 63.200 0.305 0.000 1.084 101 S HN 0.622 nan 8.310 nan 0.000 0.507 102 V N 2.229 122.238 119.914 0.159 0.000 2.777 102 V HA 0.638 4.760 4.120 0.003 0.000 0.306 102 V C -1.123 175.105 176.094 0.223 0.000 1.112 102 V CA -0.760 61.625 62.300 0.141 0.000 0.917 102 V CB 2.151 34.023 31.823 0.083 0.000 1.018 102 V HN 0.975 nan 8.190 nan 0.000 0.426 103 R N 3.453 124.056 120.500 0.171 0.000 2.771 103 R HA 0.966 5.308 4.340 0.003 0.000 0.274 103 R C -0.122 176.257 176.300 0.131 0.000 0.987 103 R CA -0.115 56.059 56.100 0.123 0.000 0.908 103 R CB 2.269 32.513 30.300 -0.094 0.000 1.213 103 R HN 1.533 nan 8.270 nan 0.000 0.468 104 G N -0.521 108.334 108.800 0.092 0.000 2.408 104 G HA2 0.393 4.355 3.960 0.003 0.000 0.682 104 G HA3 0.393 4.355 3.960 0.003 0.000 0.682 104 G C -0.348 174.836 174.900 0.474 0.000 1.303 104 G CA -0.189 45.008 45.100 0.162 0.000 0.966 104 G HN 1.620 nan 8.290 nan 0.000 0.560 105 G N -2.194 106.880 108.800 0.457 0.000 2.353 105 G HA2 0.503 4.464 3.960 0.003 0.000 0.308 105 G HA3 0.503 4.464 3.960 0.003 0.000 0.308 105 G C 0.516 175.574 174.900 0.264 0.000 1.418 105 G CA 0.132 45.443 45.100 0.352 0.000 0.966 105 G HN 2.098 nan 8.290 nan 0.000 0.638 106 L N 0.530 121.827 121.223 0.124 0.000 2.127 106 L HA -0.001 4.341 4.340 0.003 0.000 0.211 106 L C 2.793 179.656 176.870 -0.011 0.000 1.089 106 L CA 3.039 57.916 54.840 0.060 0.000 0.757 106 L CB -0.305 41.771 42.059 0.027 0.000 0.899 106 L HN 0.815 nan 8.230 nan 0.000 0.434 107 E N -1.314 118.803 120.200 -0.138 0.000 2.409 107 E HA -0.226 4.126 4.350 0.003 0.000 0.198 107 E C 1.471 177.821 176.600 -0.418 0.000 1.024 107 E CA 1.196 57.398 56.400 -0.330 0.000 0.861 107 E CB -0.550 28.856 29.700 -0.489 0.000 0.788 107 E HN 0.571 nan 8.360 nan 0.000 0.521 108 F N 0.465 120.420 119.950 0.008 0.000 2.721 108 F HA 0.391 4.919 4.527 0.001 0.000 0.301 108 F C 1.685 177.481 175.800 -0.007 0.000 1.096 108 F CA 0.331 58.319 58.000 -0.019 0.000 1.308 108 F CB 0.593 39.567 39.000 -0.043 0.000 1.086 108 F HN 0.166 nan 8.300 nan 0.000 0.587 109 G N 0.905 109.799 108.800 0.157 0.000 2.160 109 G HA2 -0.288 3.673 3.960 0.003 0.000 0.251 109 G HA3 -0.288 3.673 3.960 0.003 0.000 0.251 109 G C 0.099 175.118 174.900 0.198 0.000 1.008 109 G CA 0.095 45.277 45.100 0.137 0.000 0.724 109 G HN 0.650 nan 8.290 nan 0.000 0.514 110 C N -1.488 117.958 119.300 0.244 0.000 3.171 110 C HA 0.990 5.452 4.460 0.003 0.000 0.308 110 C C 1.216 176.413 174.990 0.345 0.000 1.334 110 C CA -0.061 59.161 59.018 0.339 0.000 1.473 110 C CB 1.578 29.462 27.740 0.240 0.000 1.866 110 C HN 1.356 nan 8.230 nan 0.000 0.465 111 G N 0.038 109.110 108.800 0.454 0.000 2.553 111 G HA2 0.496 4.458 3.960 0.003 0.000 0.278 111 G HA3 0.496 4.458 3.960 0.003 0.000 0.278 111 G C -1.056 173.975 174.900 0.218 0.000 1.349 111 G CA -0.615 44.626 45.100 0.234 0.000 1.037 111 G HN 1.046 nan 8.290 nan 0.000 0.508 112 L N -0.269 120.915 121.223 -0.065 0.000 2.264 112 L HA 0.634 4.976 4.340 0.003 0.000 0.289 112 L C -1.253 175.460 176.870 -0.262 0.000 1.044 112 L CA -0.356 54.467 54.840 -0.029 0.000 0.807 112 L CB 0.541 42.579 42.059 -0.035 0.000 1.192 112 L HN 0.288 nan 8.230 nan 0.000 0.425 113 F N 4.884 124.833 119.950 -0.003 0.000 2.520 113 F HA 0.491 5.025 4.527 0.013 0.000 0.322 113 F C 0.111 175.880 175.800 -0.052 0.000 1.103 113 F CA -0.735 57.244 58.000 -0.035 0.000 0.926 113 F CB 1.533 40.494 39.000 -0.065 0.000 1.154 113 F HN 0.199 nan 8.300 nan 0.000 0.453 114 I N 2.511 123.149 120.570 0.113 0.000 2.505 114 I HA 0.032 4.204 4.170 0.003 0.000 0.287 114 I C 0.870 177.001 176.117 0.022 0.000 1.104 114 I CA 0.349 61.691 61.300 0.070 0.000 1.387 114 I CB 0.790 38.829 38.000 0.064 0.000 1.404 114 I HN 0.766 nan 8.210 nan 0.000 0.528 115 S N 4.544 120.232 115.700 -0.021 0.000 2.506 115 S HA 0.199 4.671 4.470 0.003 0.000 0.219 115 S C 0.495 174.900 174.600 -0.325 0.000 1.031 115 S CA -0.038 58.035 58.200 -0.212 0.000 0.911 115 S CB 0.274 63.336 63.200 -0.230 0.000 0.812 115 S HN 0.605 nan 8.310 nan 0.000 0.497 116 H N -0.125 119.034 119.070 0.148 0.000 2.894 116 H HA 0.554 5.111 4.556 0.001 0.000 0.367 116 H C -1.534 173.849 175.328 0.091 0.000 1.144 116 H CA -0.668 55.461 56.048 0.135 0.000 1.180 116 H CB 1.689 31.524 29.762 0.122 0.000 1.758 116 H HN 0.118 nan 8.280 nan 0.000 0.541 117 L N 3.219 124.560 121.223 0.197 0.000 2.385 117 L HA 0.433 4.774 4.340 0.003 0.000 0.273 117 L C -0.225 176.706 176.870 0.101 0.000 0.990 117 L CA -0.810 54.103 54.840 0.121 0.000 0.821 117 L CB 2.253 44.366 42.059 0.090 0.000 1.279 117 L HN 0.447 nan 8.230 nan 0.000 0.412 118 I N 3.878 124.491 120.570 0.071 0.000 2.301 118 I HA 0.139 4.311 4.170 0.003 0.000 0.292 118 I C 0.511 176.650 176.117 0.038 0.000 1.046 118 I CA -0.290 61.040 61.300 0.050 0.000 1.282 118 I CB 0.908 38.931 38.000 0.038 0.000 1.409 118 I HN 0.463 nan 8.210 nan 0.000 0.484 119 K N 5.522 125.945 120.400 0.038 0.000 2.419 119 K HA 0.130 4.452 4.320 0.003 0.000 0.282 119 K C 1.044 177.658 176.600 0.022 0.000 1.056 119 K CA 1.006 57.311 56.287 0.030 0.000 1.035 119 K CB 0.217 32.735 32.500 0.030 0.000 0.921 119 K HN 0.954 nan 8.250 nan 0.000 0.472 120 G N 2.620 111.430 108.800 0.016 0.000 2.175 120 G HA2 -0.231 3.731 3.960 0.003 0.000 0.244 120 G HA3 -0.231 3.731 3.960 0.003 0.000 0.244 120 G C 0.436 175.339 174.900 0.005 0.000 0.982 120 G CA -0.101 45.006 45.100 0.013 0.000 0.641 120 G HN 0.917 nan 8.290 nan 0.000 0.527 121 G N -1.030 107.770 108.800 0.000 0.000 2.588 121 G HA2 0.453 4.415 3.960 0.003 0.000 0.278 121 G HA3 0.453 4.415 3.960 0.003 0.000 0.278 121 G C 0.779 175.641 174.900 -0.063 0.000 1.307 121 G CA 0.769 45.855 45.100 -0.024 0.000 1.016 121 G HN 0.374 nan 8.290 nan 0.000 0.503 122 Q N -0.965 118.759 119.800 -0.127 0.000 2.079 122 Q HA -0.092 4.250 4.340 0.003 0.000 0.200 122 Q C 2.836 178.787 176.000 -0.081 0.000 0.974 122 Q CA 1.560 57.264 55.803 -0.165 0.000 0.840 122 Q CB -0.280 28.287 28.738 -0.285 0.000 0.898 122 Q HN 0.592 nan 8.270 nan 0.000 0.430 123 A N 0.906 123.696 122.820 -0.049 0.000 1.902 123 A HA -0.240 4.082 4.320 0.003 0.000 0.217 123 A C 1.734 179.314 177.584 -0.007 0.000 1.181 123 A CA 1.930 53.956 52.037 -0.017 0.000 0.623 123 A CB -0.813 18.189 19.000 0.004 0.000 0.818 123 A HN 0.542 nan 8.150 nan 0.000 0.443 124 D N 0.088 120.487 120.400 -0.003 0.000 2.117 124 D HA -0.163 4.479 4.640 0.003 0.000 0.197 124 D C 2.297 178.594 176.300 -0.005 0.000 0.987 124 D CA 2.147 56.149 54.000 0.004 0.000 0.829 124 D CB -0.149 40.657 40.800 0.010 0.000 0.961 124 D HN 0.476 nan 8.370 nan 0.000 0.460 125 S N -0.441 115.249 115.700 -0.016 0.000 2.423 125 S HA -0.144 4.328 4.470 0.003 0.000 0.231 125 S C 2.100 176.692 174.600 -0.014 0.000 1.014 125 S CA 1.332 59.523 58.200 -0.016 0.000 0.965 125 S CB -0.759 62.426 63.200 -0.024 0.000 0.785 125 S HN 0.262 nan 8.310 nan 0.000 0.495 126 V N -2.073 117.832 119.914 -0.016 0.000 3.623 126 V HA 0.610 4.731 4.120 0.003 0.000 0.271 126 V C 1.499 177.588 176.094 -0.008 0.000 1.248 126 V CA 0.220 62.513 62.300 -0.012 0.000 1.156 126 V CB -1.074 30.741 31.823 -0.014 0.000 0.870 126 V HN 0.875 nan 8.190 nan 0.000 0.453 127 G N 0.324 109.121 108.800 -0.006 0.000 2.130 127 G HA2 -0.195 3.767 3.960 0.003 0.000 0.216 127 G HA3 -0.195 3.767 3.960 0.003 0.000 0.216 127 G C -0.147 174.754 174.900 0.001 0.000 0.999 127 G CA 0.172 45.269 45.100 -0.006 0.000 0.686 127 G HN 0.537 nan 8.290 nan 0.000 0.515 128 L N -0.263 120.966 121.223 0.010 0.000 2.436 128 L HA 0.532 4.873 4.340 0.003 0.000 0.265 128 L C 0.848 177.744 176.870 0.043 0.000 1.168 128 L CA -0.001 54.855 54.840 0.027 0.000 0.815 128 L CB 0.924 42.998 42.059 0.025 0.000 1.109 128 L HN 0.297 nan 8.230 nan 0.000 0.462 129 Q N 0.539 120.385 119.800 0.077 0.000 2.389 129 Q HA 0.378 4.720 4.340 0.003 0.000 0.277 129 Q C -1.227 174.854 176.000 0.136 0.000 1.082 129 Q CA -0.903 54.965 55.803 0.108 0.000 0.810 129 Q CB 3.044 31.859 28.738 0.129 0.000 1.374 129 Q HN 0.304 nan 8.270 nan 0.000 0.422 130 V N 1.557 121.545 119.914 0.123 0.000 2.540 130 V HA 0.232 4.353 4.120 0.003 0.000 0.297 130 V C 1.204 177.375 176.094 0.129 0.000 1.024 130 V CA 1.798 64.158 62.300 0.101 0.000 1.105 130 V CB 0.254 32.130 31.823 0.087 0.000 0.938 130 V HN 1.147 nan 8.190 nan 0.000 0.482 131 G N 3.829 112.676 108.800 0.079 0.000 2.218 131 G HA2 -0.170 3.791 3.960 0.003 0.000 0.216 131 G HA3 -0.170 3.791 3.960 0.003 0.000 0.216 131 G C -0.080 174.821 174.900 0.001 0.000 0.994 131 G CA -0.132 44.977 45.100 0.014 0.000 0.637 131 G HN 0.646 nan 8.290 nan 0.000 0.505 132 D N 1.210 121.673 120.400 0.105 0.000 2.424 132 D HA 0.417 5.059 4.640 0.003 0.000 0.244 132 D C 0.379 176.649 176.300 -0.049 0.000 1.134 132 D CA 0.298 54.340 54.000 0.069 0.000 0.881 132 D CB 1.133 41.992 40.800 0.098 0.000 1.191 132 D HN 0.497 nan 8.370 nan 0.000 0.445 133 E N 2.168 122.238 120.200 -0.217 0.000 2.156 133 E HA 0.277 4.628 4.350 0.003 0.000 0.279 133 E C -0.376 176.041 176.600 -0.305 0.000 0.965 133 E CA -0.657 55.399 56.400 -0.572 0.000 0.789 133 E CB 0.816 30.048 29.700 -0.780 0.000 1.098 133 E HN 0.369 nan 8.360 nan 0.000 0.397 134 I N 5.609 126.010 120.570 -0.280 0.000 2.379 134 I HA -0.000 4.172 4.170 0.003 0.000 0.290 134 I C 1.214 177.247 176.117 -0.140 0.000 1.063 134 I CA -0.177 61.033 61.300 -0.150 0.000 1.351 134 I CB 1.007 38.947 38.000 -0.100 0.000 1.410 134 I HN 0.517 nan 8.210 nan 0.000 0.505 135 V N 2.740 122.599 119.914 -0.092 0.000 3.621 135 V HA 0.380 4.502 4.120 0.003 0.000 0.263 135 V C 0.638 176.715 176.094 -0.028 0.000 1.272 135 V CA 0.026 62.287 62.300 -0.065 0.000 1.080 135 V CB -0.057 31.731 31.823 -0.057 0.000 0.816 135 V HN 0.788 nan 8.190 nan 0.000 0.451 136 R N -0.167 120.321 120.500 -0.020 0.000 2.535 136 R HA 0.744 5.086 4.340 0.003 0.000 0.274 136 R C -1.898 174.412 176.300 0.017 0.000 1.090 136 R CA -0.497 55.606 56.100 0.006 0.000 0.930 136 R CB 2.215 32.512 30.300 -0.005 0.000 1.223 136 R HN 0.365 nan 8.270 nan 0.000 0.441 137 I N 3.974 124.578 120.570 0.056 0.000 2.447 137 I HA 0.290 4.461 4.170 0.003 0.000 0.287 137 I C -0.291 175.910 176.117 0.141 0.000 1.023 137 I CA -0.784 60.558 61.300 0.069 0.000 1.083 137 I CB 1.955 39.984 38.000 0.050 0.000 1.245 137 I HN 0.746 nan 8.210 nan 0.000 0.434 138 N N 5.001 123.758 118.700 0.095 0.000 2.696 138 N HA -0.220 4.521 4.740 0.003 0.000 0.249 138 N C 0.921 176.429 175.510 -0.003 0.000 1.090 138 N CA 1.438 54.548 53.050 0.100 0.000 0.716 138 N CB -0.944 37.657 38.487 0.190 0.000 1.020 138 N HN 1.182 nan 8.380 nan 0.000 0.548 139 G N -2.613 106.151 108.800 -0.061 0.000 2.199 139 G HA2 -0.358 3.604 3.960 0.003 0.000 0.254 139 G HA3 -0.358 3.604 3.960 0.003 0.000 0.254 139 G C -0.150 174.601 174.900 -0.248 0.000 0.982 139 G CA 0.396 45.379 45.100 -0.196 0.000 0.632 139 G HN 0.447 nan 8.290 nan 0.000 0.529 140 Y N 1.947 122.240 120.300 -0.012 0.000 2.308 140 Y HA 0.605 5.150 4.550 -0.009 0.000 0.329 140 Y C 1.122 177.013 175.900 -0.015 0.000 1.111 140 Y CA -0.226 57.866 58.100 -0.012 0.000 1.179 140 Y CB 1.543 39.996 38.460 -0.012 0.000 1.201 140 Y HN 0.103 nan 8.280 nan 0.000 0.483 141 S N 3.890 119.672 115.700 0.138 0.000 2.549 141 S HA 0.166 4.638 4.470 0.003 0.000 0.283 141 S C 0.811 175.456 174.600 0.076 0.000 1.320 141 S CA -0.463 57.783 58.200 0.076 0.000 1.058 141 S CB 0.036 63.269 63.200 0.054 0.000 0.882 141 S HN 0.707 nan 8.310 nan 0.000 0.498 142 I N -0.571 120.023 120.570 0.040 0.000 3.936 142 I HA 0.192 4.364 4.170 0.003 0.000 0.330 142 I C 1.294 177.424 176.117 0.023 0.000 1.509 142 I CA -0.394 60.921 61.300 0.025 0.000 1.126 142 I CB 0.106 38.112 38.000 0.009 0.000 1.115 142 I HN 0.534 nan 8.210 nan 0.000 0.424 143 S N -0.000 115.715 115.700 0.026 0.000 2.447 143 S HA -0.005 4.467 4.470 0.003 0.000 0.233 143 S C 1.480 176.100 174.600 0.033 0.000 1.006 143 S CA 0.984 59.203 58.200 0.030 0.000 0.957 143 S CB -0.402 62.815 63.200 0.027 0.000 0.773 143 S HN 0.489 nan 8.310 nan 0.000 0.507 144 S N 0.319 116.034 115.700 0.026 0.000 2.575 144 S HA 0.355 4.826 4.470 0.003 0.000 0.237 144 S C 0.025 174.633 174.600 0.013 0.000 0.975 144 S CA -0.567 57.644 58.200 0.019 0.000 0.960 144 S CB -0.186 63.023 63.200 0.015 0.000 0.822 144 S HN 0.535 nan 8.310 nan 0.000 0.472 145 C N 3.278 122.588 119.300 0.017 0.000 2.341 145 C HA 0.620 5.082 4.460 0.003 0.000 0.338 145 C C 1.315 176.321 174.990 0.028 0.000 1.257 145 C CA -1.101 57.923 59.018 0.009 0.000 1.883 145 C CB 0.446 28.184 27.740 -0.002 0.000 2.334 145 C HN 0.596 nan 8.230 nan 0.000 0.524 146 T N -1.031 113.534 114.554 0.019 0.000 2.766 146 T HA 0.071 4.423 4.350 0.003 0.000 0.295 146 T C 1.076 175.834 174.700 0.097 0.000 1.024 146 T CA 0.271 62.397 62.100 0.043 0.000 1.018 146 T CB 0.330 69.202 68.868 0.007 0.000 1.002 146 T HN 0.805 nan 8.240 nan 0.000 0.532 147 H N -0.131 118.993 119.070 0.090 0.000 2.352 147 H HA -0.094 4.468 4.556 0.009 0.000 0.299 147 H C 2.218 177.591 175.328 0.075 0.000 1.097 147 H CA 2.451 58.581 56.048 0.136 0.000 1.311 147 H CB -0.004 29.914 29.762 0.259 0.000 1.377 147 H HN 0.877 nan 8.280 nan 0.000 0.504 148 E N 0.037 120.321 120.200 0.140 0.000 2.106 148 E HA -0.187 4.165 4.350 0.003 0.000 0.192 148 E C 1.960 178.553 176.600 -0.010 0.000 0.984 148 E CA 1.181 57.621 56.400 0.068 0.000 0.806 148 E CB 0.072 29.819 29.700 0.079 0.000 0.750 148 E HN 0.667 nan 8.360 nan 0.000 0.458 149 E N -0.183 120.008 120.200 -0.016 0.000 2.110 149 E HA -0.161 4.190 4.350 0.003 0.000 0.193 149 E C 2.131 178.692 176.600 -0.065 0.000 0.988 149 E CA 1.174 57.550 56.400 -0.041 0.000 0.804 149 E CB 0.122 29.800 29.700 -0.036 0.000 0.745 149 E HN 0.106 nan 8.360 nan 0.000 0.458 150 V N 1.389 121.255 119.914 -0.080 0.000 2.343 150 V HA -0.243 3.878 4.120 0.003 0.000 0.247 150 V C 2.132 178.159 176.094 -0.112 0.000 1.051 150 V CA 1.179 63.420 62.300 -0.099 0.000 1.036 150 V CB -0.298 31.455 31.823 -0.117 0.000 0.654 150 V HN 0.296 nan 8.190 nan 0.000 0.451 151 I N 0.625 121.107 120.570 -0.148 0.000 2.179 151 I HA -0.180 3.992 4.170 0.003 0.000 0.242 151 I C 2.305 178.390 176.117 -0.052 0.000 1.088 151 I CA 1.529 62.767 61.300 -0.105 0.000 1.357 151 I CB -1.626 36.319 38.000 -0.092 0.000 1.051 151 I HN 0.378 nan 8.210 nan 0.000 0.409 152 N N 0.911 119.583 118.700 -0.046 0.000 2.166 152 N HA -0.180 4.562 4.740 0.003 0.000 0.186 152 N C 1.885 177.368 175.510 -0.046 0.000 1.019 152 N CA 0.958 53.986 53.050 -0.036 0.000 0.856 152 N CB -0.519 37.947 38.487 -0.036 0.000 0.993 152 N HN 0.239 nan 8.380 nan 0.000 0.426 153 L N 1.229 122.414 121.223 -0.063 0.000 2.093 153 L HA 0.038 4.379 4.340 0.003 0.000 0.208 153 L C 1.926 178.777 176.870 -0.032 0.000 1.085 153 L CA 1.130 55.927 54.840 -0.071 0.000 0.755 153 L CB -0.399 41.602 42.059 -0.096 0.000 0.904 153 L HN 0.093 nan 8.230 nan 0.000 0.435 154 I N -0.702 119.852 120.570 -0.027 0.000 2.286 154 I HA -0.280 3.892 4.170 0.003 0.000 0.248 154 I C 2.022 178.138 176.117 -0.002 0.000 1.115 154 I CA 1.213 62.507 61.300 -0.010 0.000 1.392 154 I CB -0.273 37.717 38.000 -0.016 0.000 1.065 154 I HN 0.210 nan 8.210 nan 0.000 0.418 155 R N 0.175 120.670 120.500 -0.008 0.000 2.320 155 R HA 0.005 4.347 4.340 0.003 0.000 0.211 155 R C 2.086 178.386 176.300 0.000 0.000 0.931 155 R CA 0.846 56.946 56.100 -0.000 0.000 1.071 155 R CB -0.152 30.148 30.300 -0.000 0.000 1.025 155 R HN 0.487 nan 8.270 nan 0.000 0.495 156 T N -1.651 112.901 114.554 -0.003 0.000 2.777 156 T HA -0.047 4.304 4.350 0.003 0.000 0.266 156 T C 0.764 175.470 174.700 0.010 0.000 1.040 156 T CA 0.844 62.943 62.100 -0.002 0.000 1.141 156 T CB 0.157 69.019 68.868 -0.010 0.000 0.868 156 T HN -0.020 nan 8.240 nan 0.000 0.444 157 E N 0.502 120.714 120.200 0.019 0.000 2.281 157 E HA 0.440 4.791 4.350 0.003 0.000 0.262 157 E C 0.515 177.128 176.600 0.022 0.000 0.933 157 E CA -0.735 55.679 56.400 0.023 0.000 0.809 157 E CB 1.709 31.428 29.700 0.031 0.000 1.242 157 E HN 0.193 nan 8.360 nan 0.000 0.418 158 K N -0.087 120.326 120.400 0.022 0.000 2.280 158 K HA -0.023 4.299 4.320 0.003 0.000 0.202 158 K C 0.873 177.489 176.600 0.027 0.000 1.047 158 K CA 0.955 57.256 56.287 0.023 0.000 0.942 158 K CB 0.192 32.704 32.500 0.021 0.000 0.739 158 K HN 0.237 nan 8.250 nan 0.000 0.457 159 T N -0.342 114.227 114.554 0.026 0.000 2.916 159 T HA 0.466 4.818 4.350 0.003 0.000 0.292 159 T C -1.777 172.938 174.700 0.025 0.000 1.055 159 T CA -0.707 61.409 62.100 0.026 0.000 1.009 159 T CB 1.785 70.667 68.868 0.024 0.000 1.118 159 T HN -0.164 nan 8.240 nan 0.000 0.497 160 V N 3.346 123.273 119.914 0.022 0.000 2.686 160 V HA 0.789 4.911 4.120 0.003 0.000 0.306 160 V C -0.623 175.481 176.094 0.017 0.000 1.065 160 V CA -0.509 61.805 62.300 0.023 0.000 0.894 160 V CB 2.180 34.014 31.823 0.020 0.000 1.004 160 V HN 1.037 nan 8.190 nan 0.000 0.424 161 S N 7.406 123.117 115.700 0.019 0.000 2.437 161 S HA 0.778 5.249 4.470 0.003 0.000 0.305 161 S C -0.762 173.844 174.600 0.010 0.000 1.109 161 S CA -0.606 57.600 58.200 0.010 0.000 1.099 161 S CB 1.118 64.322 63.200 0.005 0.000 1.004 161 S HN 0.637 nan 8.310 nan 0.000 0.475 162 I N 2.853 123.425 120.570 0.003 0.000 2.433 162 I HA 0.428 4.600 4.170 0.003 0.000 0.292 162 I C -0.047 176.066 176.117 -0.007 0.000 1.001 162 I CA -0.681 60.618 61.300 -0.002 0.000 1.119 162 I CB 1.998 39.995 38.000 -0.004 0.000 1.289 162 I HN 0.555 nan 8.210 nan 0.000 0.438 163 K N 4.961 125.355 120.400 -0.011 0.000 2.159 163 K HA 0.726 5.048 4.320 0.003 0.000 0.266 163 K C -1.180 175.406 176.600 -0.024 0.000 0.975 163 K CA -0.681 55.597 56.287 -0.015 0.000 0.865 163 K CB 2.680 35.171 32.500 -0.016 0.000 1.087 163 K HN 0.266 nan 8.250 nan 0.000 0.446 164 V N 2.779 122.683 119.914 -0.018 0.000 2.876 164 V HA 0.443 4.564 4.120 0.003 0.000 0.312 164 V C -1.004 175.085 176.094 -0.008 0.000 1.085 164 V CA -0.882 61.405 62.300 -0.021 0.000 0.945 164 V CB 2.227 34.048 31.823 -0.003 0.000 1.017 164 V HN 0.716 nan 8.190 nan 0.000 0.428 165 R N 2.979 123.466 120.500 -0.022 0.000 2.476 165 R HA 0.408 4.749 4.340 0.003 0.000 0.305 165 R C -0.867 175.453 176.300 0.033 0.000 0.965 165 R CA -0.617 55.484 56.100 0.002 0.000 0.867 165 R CB 1.014 31.293 30.300 -0.034 0.000 1.176 165 R HN 0.930 nan 8.270 nan 0.000 0.447 166 H N 6.664 125.733 119.070 -0.001 0.000 2.742 166 H HA 0.131 4.686 4.556 -0.002 0.000 0.302 166 H C 0.324 175.677 175.328 0.041 0.000 1.069 166 H CA 0.121 56.183 56.048 0.023 0.000 1.446 166 H CB 0.977 30.751 29.762 0.021 0.000 1.462 166 H HN 0.584 nan 8.280 nan 0.000 0.499 167 I N 2.979 123.318 120.570 -0.385 0.000 3.443 167 I HA 0.070 4.242 4.170 0.003 0.000 0.277 167 I C 1.815 177.735 176.117 -0.328 0.000 1.169 167 I CA 1.202 62.380 61.300 -0.203 0.000 1.419 167 I CB -0.593 37.441 38.000 0.056 0.000 1.331 167 I HN 0.911 nan 8.210 nan 0.000 0.458 168 G N 2.074 110.564 108.800 -0.516 0.000 2.141 168 G HA2 -0.209 3.753 3.960 0.003 0.000 0.231 168 G HA3 -0.209 3.753 3.960 0.003 0.000 0.231 168 G C 0.052 174.843 174.900 -0.182 0.000 0.984 168 G CA 0.045 44.980 45.100 -0.276 0.000 0.660 168 G HN 0.266 nan 8.290 nan 0.000 0.525 169 L N 0.352 121.434 121.223 -0.236 0.000 2.354 169 L HA 0.758 5.100 4.340 0.003 0.000 0.264 169 L C -0.182 176.522 176.870 -0.278 0.000 1.008 169 L CA -1.454 53.217 54.840 -0.281 0.000 0.819 169 L CB 1.946 43.774 42.059 -0.384 0.000 1.339 169 L HN -0.089 nan 8.230 nan 0.000 0.420 170 I N 2.927 123.328 120.570 -0.281 0.000 2.436 170 I HA 0.386 4.558 4.170 0.003 0.000 0.289 170 I C -2.380 173.365 176.117 -0.620 0.000 1.010 170 I CA -2.375 58.586 61.300 -0.564 0.000 1.098 170 I CB 1.848 39.318 38.000 -0.882 0.000 1.266 170 I HN 0.242 nan 8.210 nan 0.000 0.434 171 P HA 0.268 nan 4.420 nan 0.000 0.275 171 P C -0.728 176.117 177.300 -0.758 0.000 1.227 171 P CA -0.166 62.149 63.100 -1.307 0.000 0.781 171 P CB 1.652 32.536 31.700 -1.359 0.000 0.906 172 V N 4.131 123.671 119.914 -0.624 0.000 2.638 172 V HA 0.496 4.618 4.120 0.003 0.000 0.306 172 V C -0.006 175.920 176.094 -0.281 0.000 1.052 172 V CA -0.384 61.720 62.300 -0.327 0.000 0.885 172 V CB 2.041 33.771 31.823 -0.156 0.000 0.999 172 V HN 0.577 nan 8.190 nan 0.000 0.424 173 K N 2.278 122.555 120.400 -0.204 0.000 2.767 173 K HA 0.216 4.538 4.320 0.003 0.000 0.286 173 K C 0.698 177.246 176.600 -0.087 0.000 1.177 173 K CA 0.282 56.487 56.287 -0.137 0.000 1.078 173 K CB 1.335 33.757 32.500 -0.131 0.000 1.358 173 K HN 0.757 nan 8.250 nan 0.000 0.531 174 S N 0.564 116.231 115.700 -0.056 0.000 2.522 174 S HA -0.004 4.468 4.470 0.003 0.000 0.227 174 S C 0.601 175.188 174.600 -0.021 0.000 0.986 174 S CA 0.696 58.874 58.200 -0.036 0.000 0.929 174 S CB -0.135 63.049 63.200 -0.027 0.000 0.769 174 S HN 0.534 nan 8.310 nan 0.000 0.529 175 S N -0.407 115.285 115.700 -0.014 0.000 2.596 175 S HA 0.594 5.065 4.470 0.003 0.000 0.270 175 S C -2.988 171.620 174.600 0.014 0.000 1.155 175 S CA -1.201 56.999 58.200 -0.000 0.000 0.827 175 S CB 1.166 64.364 63.200 -0.004 0.000 1.130 175 S HN -0.069 nan 8.310 nan 0.000 0.467 176 P HA 0.024 nan 4.420 nan 0.000 0.223 176 P C 0.214 177.522 177.300 0.014 0.000 1.144 176 P CA 1.102 64.217 63.100 0.026 0.000 0.783 176 P CB -0.007 31.702 31.700 0.014 0.000 0.771 177 D N -1.775 118.628 120.400 0.006 0.000 2.389 177 D HA 0.019 4.661 4.640 0.003 0.000 0.206 177 D C 0.548 176.846 176.300 -0.003 0.000 1.055 177 D CA 0.362 54.362 54.000 0.000 0.000 0.856 177 D CB 0.152 40.951 40.800 -0.002 0.000 0.957 177 D HN 0.194 nan 8.370 nan 0.000 0.509 178 E N 2.135 122.332 120.200 -0.005 0.000 2.398 178 E HA 0.160 4.512 4.350 0.003 0.000 0.263 178 E C -2.143 174.447 176.600 -0.016 0.000 1.046 178 E CA -1.438 54.954 56.400 -0.014 0.000 0.908 178 E CB 0.563 30.249 29.700 -0.023 0.000 0.963 178 E HN 0.067 nan 8.360 nan 0.000 0.431 179 P HA 0.122 nan 4.420 nan 0.000 0.276 179 P C -0.403 176.864 177.300 -0.056 0.000 1.244 179 P CA -0.691 62.395 63.100 -0.024 0.000 0.801 179 P CB 0.455 32.146 31.700 -0.016 0.000 1.006 180 L N 2.349 123.532 121.223 -0.067 0.000 2.418 180 L HA 0.308 4.650 4.340 0.003 0.000 0.274 180 L C 0.215 176.972 176.870 -0.188 0.000 1.135 180 L CA 0.921 55.660 54.840 -0.167 0.000 0.870 180 L CB -0.641 41.326 42.059 -0.153 0.000 1.154 180 L HN 0.554 nan 8.230 nan 0.000 0.462 181 T N 0.675 115.060 114.554 -0.281 0.000 2.910 181 T HA 0.673 5.025 4.350 0.003 0.000 0.287 181 T C -0.944 173.486 174.700 -0.450 0.000 1.050 181 T CA -0.732 61.248 62.100 -0.199 0.000 1.011 181 T CB 0.943 69.768 68.868 -0.071 0.000 1.195 181 T HN 0.497 nan 8.240 nan 0.000 0.540 182 W N 0.208 121.426 121.300 -0.137 0.000 2.785 182 W HA 0.606 5.265 4.660 -0.002 0.000 0.333 182 W C -0.327 176.094 176.519 -0.163 0.000 1.062 182 W CA -0.699 56.518 57.345 -0.214 0.000 1.233 182 W CB 1.920 31.215 29.460 -0.275 0.000 1.413 182 W HN 0.661 nan 8.180 nan 0.000 0.489 183 Q N 1.752 121.572 119.800 0.034 0.000 2.337 183 Q HA 0.368 4.710 4.340 0.003 0.000 0.266 183 Q C -1.080 174.931 176.000 0.018 0.000 1.023 183 Q CA -1.286 54.563 55.803 0.077 0.000 0.829 183 Q CB 2.334 31.153 28.738 0.135 0.000 1.306 183 Q HN 0.390 nan 8.270 nan 0.000 0.449 184 Y N 0.632 120.975 120.300 0.073 0.000 2.578 184 Y HA -0.148 4.405 4.550 0.004 0.000 0.339 184 Y C 1.641 177.580 175.900 0.066 0.000 1.231 184 Y CA 0.127 58.259 58.100 0.054 0.000 1.461 184 Y CB 0.472 38.964 38.460 0.053 0.000 1.323 184 Y HN 0.504 nan 8.280 nan 0.000 0.590 185 V N 2.032 122.059 119.914 0.189 0.000 2.250 185 V HA -0.397 3.725 4.120 0.003 0.000 0.250 185 V C 2.048 178.252 176.094 0.182 0.000 1.060 185 V CA 2.355 64.748 62.300 0.154 0.000 1.030 185 V CB -0.619 31.284 31.823 0.134 0.000 0.643 185 V HN 0.986 nan 8.190 nan 0.000 0.445 186 D N 0.074 120.571 120.400 0.162 0.000 2.133 186 D HA -0.322 4.319 4.640 0.003 0.000 0.195 186 D C 2.071 178.438 176.300 0.112 0.000 0.997 186 D CA 2.172 56.240 54.000 0.114 0.000 0.840 186 D CB -0.630 40.214 40.800 0.073 0.000 0.947 186 D HN 0.643 nan 8.370 nan 0.000 0.452 187 Q N -0.818 119.068 119.800 0.144 0.000 2.016 187 Q HA -0.164 4.177 4.340 0.003 0.000 0.200 187 Q C 2.271 178.342 176.000 0.120 0.000 0.978 187 Q CA 1.074 56.950 55.803 0.121 0.000 0.833 187 Q CB -0.439 28.385 28.738 0.144 0.000 0.895 187 Q HN 0.308 nan 8.270 nan 0.000 0.427 188 F N 0.416 120.377 119.950 0.019 0.000 2.126 188 F HA -0.208 4.322 4.527 0.004 0.000 0.299 188 F C 1.923 177.719 175.800 -0.006 0.000 1.096 188 F CA 1.427 59.417 58.000 -0.015 0.000 1.255 188 F CB -0.189 38.777 39.000 -0.058 0.000 0.997 188 F HN -0.053 nan 8.300 nan 0.000 0.479 189 V N -0.664 119.322 119.914 0.121 0.000 2.358 189 V HA -0.271 3.850 4.120 0.003 0.000 0.246 189 V C 2.371 178.455 176.094 -0.016 0.000 1.047 189 V CA 2.065 64.397 62.300 0.052 0.000 1.035 189 V CB -0.874 31.016 31.823 0.112 0.000 0.658 189 V HN 0.340 nan 8.190 nan 0.000 0.452 190 S N -0.427 115.271 115.700 -0.004 0.000 2.383 190 S HA -0.168 4.304 4.470 0.003 0.000 0.227 190 S C 1.821 176.389 174.600 -0.053 0.000 1.026 190 S CA 1.204 59.395 58.200 -0.015 0.000 0.981 190 S CB -0.232 62.971 63.200 0.005 0.000 0.818 190 S HN 0.682 nan 8.310 nan 0.000 0.472 191 E N 1.539 121.681 120.200 -0.096 0.000 2.435 191 E HA 0.020 4.372 4.350 0.003 0.000 0.195 191 E C 0.990 177.482 176.600 -0.180 0.000 1.029 191 E CA 0.172 56.497 56.400 -0.125 0.000 0.865 191 E CB 0.111 29.737 29.700 -0.123 0.000 0.833 191 E HN 0.532 nan 8.360 nan 0.000 0.510 192 S N 0.000 115.562 115.700 -0.230 0.000 2.498 192 S HA 0.000 4.472 4.470 0.003 0.000 0.327 192 S CA 0.000 58.078 58.200 -0.203 0.000 1.107 192 S CB 0.000 63.097 63.200 -0.171 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517