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 1fbd_1_A DATA FIRST_RESID 7 DATA SEQUENCE DTNIVTLTRF VMEQGRKARG TGEMTQLLNS LCTAVKAIST AVRKAGIAHX DATA SEQUENCE XXXXXXXXXX XXXXXKLDVL SNDLVINVLK SSFATCVLVT EEDKNAIIVE DATA SEQUENCE PEKRGKYVVC FDPLDGSSNI DCLVSIGTIF GIYRKNSTDE PSEKDALQPG DATA SEQUENCE RNLVAAGYAL YGSATMLVLA MVNGVNCFML DPAIGEFILV DRNVKIKKKG DATA SEQUENCE SIYSINEGYA KEFDPAITEY IQRKKFPPDN SAPYGARYVG SMVADVHRTL DATA SEQUENCE VYGGIFMYPA NKKSPKGKLR LLYECNPMAY VMEKAGGLAT TGKEAVLDIV DATA SEQUENCE PTDIHQRAPI ILGSPEDVTE LLEIYQKHA 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.310 176.300 0.017 0.000 2.045 7 D CA 0.000 54.008 54.000 0.014 0.000 0.868 7 D CB 0.000 40.811 40.800 0.018 0.000 0.688 8 T N 0.467 115.031 114.554 0.016 0.000 2.639 8 T HA -0.167 nan 4.350 nan 0.000 0.261 8 T C 0.849 175.562 174.700 0.023 0.000 1.053 8 T CA 0.798 62.908 62.100 0.017 0.000 1.158 8 T CB 0.067 68.944 68.868 0.014 0.000 0.863 8 T HN 0.036 8.285 8.240 0.015 0.000 0.413 9 N N 3.083 121.799 118.700 0.026 0.000 2.719 9 N HA 0.053 nan 4.740 nan 0.000 0.243 9 N C -1.451 174.085 175.510 0.043 0.000 1.104 9 N CA -0.647 52.423 53.050 0.034 0.000 0.981 9 N CB -0.433 38.074 38.487 0.033 0.000 1.290 9 N HN 0.168 8.562 8.380 0.024 0.000 0.513 10 I N 1.333 121.930 120.570 0.046 0.000 2.337 10 I HA 0.006 nan 4.170 nan 0.000 0.291 10 I C -0.238 175.929 176.117 0.084 0.000 1.046 10 I CA -0.533 60.802 61.300 0.058 0.000 1.324 10 I CB 0.248 38.278 38.000 0.049 0.000 1.409 10 I HN -0.573 7.639 8.210 0.041 0.022 0.494 11 V N 9.141 129.120 119.914 0.108 0.000 2.352 11 V HA 0.055 nan 4.120 nan 0.000 0.253 11 V C 0.126 176.342 176.094 0.204 0.000 1.083 11 V CA -0.349 62.047 62.300 0.160 0.000 0.993 11 V CB -1.628 30.305 31.823 0.182 0.000 1.111 11 V HN 0.593 8.841 8.190 0.095 0.000 0.490 12 T N 4.884 119.539 114.554 0.168 0.000 2.766 12 T HA 0.271 nan 4.350 nan 0.000 0.295 12 T C 0.839 175.634 174.700 0.157 0.000 1.024 12 T CA -0.435 61.757 62.100 0.153 0.000 1.018 12 T CB 1.184 70.104 68.868 0.086 0.000 1.002 12 T HN -0.378 7.941 8.240 0.131 0.000 0.532 13 L N 0.595 121.763 121.223 -0.090 0.000 2.083 13 L HA -0.280 nan 4.340 nan 0.000 0.209 13 L C 1.063 177.851 176.870 -0.135 0.000 1.083 13 L CA 4.028 58.526 54.840 -0.569 0.000 0.752 13 L CB -0.152 41.319 42.059 -0.980 0.000 0.899 13 L HN 0.418 8.626 8.230 -0.037 0.000 0.433 14 T N -1.187 113.325 114.554 -0.070 0.000 2.777 14 T HA -0.326 nan 4.350 nan 0.000 0.266 14 T C 1.811 176.530 174.700 0.031 0.000 1.040 14 T CA 4.418 66.504 62.100 -0.024 0.000 1.141 14 T CB -0.726 68.126 68.868 -0.028 0.000 0.868 14 T HN 0.126 8.319 8.240 -0.077 0.001 0.444 15 R N 1.697 122.240 120.500 0.072 0.000 2.091 15 R HA -0.313 nan 4.340 nan 0.000 0.238 15 R C 1.551 177.905 176.300 0.090 0.000 1.136 15 R CA 3.511 59.656 56.100 0.075 0.000 0.959 15 R CB -0.280 30.081 30.300 0.101 0.000 0.856 15 R HN -0.603 7.713 8.270 0.077 0.000 0.437 16 F N -0.315 119.675 119.950 0.067 0.000 2.113 16 F HA -0.277 nan 4.527 nan 0.000 0.297 16 F C 1.719 177.559 175.800 0.067 0.000 1.103 16 F CA 3.845 61.910 58.000 0.108 0.000 1.248 16 F CB 0.297 39.450 39.000 0.255 0.000 0.999 16 F HN -0.245 8.196 8.300 0.351 0.070 0.475 17 V N -0.021 119.920 119.914 0.044 0.000 2.427 17 V HA -0.509 nan 4.120 nan 0.000 0.248 17 V C 1.696 177.731 176.094 -0.100 0.000 1.051 17 V CA 4.541 66.822 62.300 -0.033 0.000 1.048 17 V CB -0.745 31.100 31.823 0.036 0.000 0.666 17 V HN 0.440 8.636 8.190 0.186 0.106 0.456 18 M N 0.425 119.983 119.600 -0.070 0.000 2.099 18 M HA -0.489 nan 4.480 nan 0.000 0.262 18 M C 1.564 177.813 176.300 -0.085 0.000 1.067 18 M CA 4.498 59.765 55.300 -0.056 0.000 1.124 18 M CB 0.019 32.602 32.600 -0.028 0.000 1.353 18 M HN 0.414 8.679 8.290 -0.041 0.000 0.410 19 E N -1.446 118.681 120.200 -0.122 0.000 2.110 19 E HA -0.391 nan 4.350 nan 0.000 0.193 19 E C 2.765 179.253 176.600 -0.187 0.000 0.988 19 E CA 2.939 59.257 56.400 -0.137 0.000 0.804 19 E CB -0.256 29.358 29.700 -0.142 0.000 0.745 19 E HN -0.191 8.099 8.360 -0.117 0.000 0.458 20 Q N -2.674 116.951 119.800 -0.292 0.000 2.212 20 Q HA -0.019 nan 4.340 nan 0.000 0.199 20 Q C 2.978 178.914 176.000 -0.107 0.000 0.950 20 Q CA 1.181 56.852 55.803 -0.220 0.000 0.863 20 Q CB -0.115 28.441 28.738 -0.303 0.000 0.944 20 Q HN -0.373 7.658 8.270 -0.398 0.000 0.465 21 G N 0.470 109.218 108.800 -0.087 0.000 2.442 21 G HA2 -0.378 nan 3.960 nan 0.000 0.219 21 G HA3 -0.378 nan 3.960 nan 0.000 0.219 21 G C 1.465 176.355 174.900 -0.018 0.000 1.141 21 G CA 1.785 46.867 45.100 -0.029 0.000 0.763 21 G HN 0.411 8.629 8.290 -0.120 0.000 0.554 22 R N 1.293 121.774 120.500 -0.032 0.000 2.139 22 R HA -0.369 nan 4.340 nan 0.000 0.243 22 R C 2.719 179.011 176.300 -0.014 0.000 1.145 22 R CA 3.130 59.217 56.100 -0.020 0.000 0.976 22 R CB -0.147 30.137 30.300 -0.027 0.000 0.866 22 R HN -0.031 8.209 8.270 -0.050 0.000 0.449 23 K N -2.263 118.125 120.400 -0.020 0.000 2.504 23 K HA -0.161 nan 4.320 nan 0.000 0.195 23 K C 0.609 177.211 176.600 0.003 0.000 1.036 23 K CA 1.541 57.822 56.287 -0.011 0.000 0.984 23 K CB -0.265 32.225 32.500 -0.017 0.000 0.788 23 K HN -0.287 7.806 8.250 -0.034 0.137 0.488 24 A N -2.901 119.925 122.820 0.010 0.000 2.275 24 A HA 0.087 nan 4.320 nan 0.000 0.212 24 A C -0.262 177.335 177.584 0.021 0.000 1.201 24 A CA -0.489 51.562 52.037 0.023 0.000 0.843 24 A CB 0.457 19.481 19.000 0.040 0.000 0.873 24 A HN -0.274 7.720 8.150 0.007 0.159 0.492 25 R N -2.012 118.495 120.500 0.013 0.000 3.079 25 R HA -0.340 nan 4.340 nan 0.000 0.254 25 R C -0.229 176.079 176.300 0.013 0.000 0.900 25 R CA 0.372 56.477 56.100 0.009 0.000 0.641 25 R CB -2.832 27.472 30.300 0.007 0.000 1.307 25 R HN -0.428 7.660 8.270 0.008 0.186 0.477 26 G N -1.147 107.663 108.800 0.017 0.000 2.887 26 G HA2 0.249 nan 3.960 nan 0.000 0.277 26 G HA3 0.249 nan 3.960 nan 0.000 0.277 26 G C 0.202 175.113 174.900 0.018 0.000 1.346 26 G CA -0.446 44.668 45.100 0.024 0.000 1.058 26 G HN -0.165 8.133 8.290 0.014 0.000 0.535 27 T N -4.901 109.667 114.554 0.023 0.000 3.051 27 T HA 0.100 nan 4.350 nan 0.000 0.255 27 T C 1.393 176.109 174.700 0.026 0.000 1.085 27 T CA 0.148 62.257 62.100 0.016 0.000 1.109 27 T CB -0.128 68.743 68.868 0.004 0.000 0.921 27 T HN 0.465 8.725 8.240 0.034 0.000 0.488 28 G N 1.991 110.818 108.800 0.045 0.000 2.176 28 G HA2 -0.300 nan 3.960 nan 0.000 0.232 28 G HA3 -0.300 nan 3.960 nan 0.000 0.232 28 G C 0.819 175.769 174.900 0.084 0.000 0.986 28 G CA -0.053 45.077 45.100 0.051 0.000 0.643 28 G HN -0.206 8.117 8.290 0.056 0.000 0.522 29 E N 0.822 121.100 120.200 0.130 0.000 2.153 29 E HA -0.412 nan 4.350 nan 0.000 0.194 29 E C 1.165 177.900 176.600 0.225 0.000 0.988 29 E CA 2.424 58.944 56.400 0.201 0.000 0.811 29 E CB -0.148 29.697 29.700 0.240 0.000 0.746 29 E HN -0.432 8.001 8.360 0.122 0.000 0.466 30 M N -1.426 118.293 119.600 0.198 0.000 2.159 30 M HA -0.257 nan 4.480 nan 0.000 0.263 30 M C 1.276 177.558 176.300 -0.030 0.000 1.063 30 M CA 3.404 58.706 55.300 0.002 0.000 1.110 30 M CB -0.767 31.818 32.600 -0.025 0.000 1.374 30 M HN 0.132 8.559 8.290 0.228 0.000 0.411 31 T N 1.268 115.825 114.554 0.005 0.000 2.821 31 T HA -0.294 nan 4.350 nan 0.000 0.267 31 T C 2.496 177.182 174.700 -0.024 0.000 1.046 31 T CA 4.424 66.513 62.100 -0.019 0.000 1.139 31 T CB -0.891 67.975 68.868 -0.004 0.000 0.871 31 T HN -0.041 8.214 8.240 0.037 0.007 0.454 32 Q N 1.971 121.779 119.800 0.013 0.000 2.046 32 Q HA -0.309 nan 4.340 nan 0.000 0.200 32 Q C 2.102 178.087 176.000 -0.025 0.000 0.975 32 Q CA 3.341 59.155 55.803 0.018 0.000 0.836 32 Q CB -0.259 28.525 28.738 0.076 0.000 0.896 32 Q HN -0.489 7.720 8.270 0.042 0.086 0.428 33 L N 0.378 121.585 121.223 -0.027 0.000 1.943 33 L HA -0.418 nan 4.340 nan 0.000 0.215 33 L C 1.833 178.599 176.870 -0.173 0.000 1.074 33 L CA 3.578 58.367 54.840 -0.084 0.000 0.759 33 L CB 0.010 42.009 42.059 -0.101 0.000 0.888 33 L HN 0.292 8.528 8.230 0.010 0.000 0.433 34 L N -2.975 118.130 121.223 -0.198 0.000 2.042 34 L HA -0.567 nan 4.340 nan 0.000 0.210 34 L C 2.107 178.833 176.870 -0.240 0.000 1.076 34 L CA 3.416 58.093 54.840 -0.271 0.000 0.749 34 L CB -0.671 41.246 42.059 -0.236 0.000 0.893 34 L HN 0.120 8.255 8.230 -0.159 0.000 0.432 35 N N -1.921 116.686 118.700 -0.156 0.000 2.223 35 N HA -0.302 nan 4.740 nan 0.000 0.185 35 N C 2.502 177.938 175.510 -0.123 0.000 1.016 35 N CA 3.289 56.264 53.050 -0.125 0.000 0.863 35 N CB 0.056 38.501 38.487 -0.070 0.000 0.983 35 N HN 0.243 8.440 8.380 -0.121 0.110 0.429 36 S N 0.507 116.129 115.700 -0.129 0.000 2.395 36 S HA -0.171 nan 4.470 nan 0.000 0.225 36 S C 1.904 176.397 174.600 -0.178 0.000 1.027 36 S CA 3.491 61.614 58.200 -0.129 0.000 0.965 36 S CB 0.118 63.248 63.200 -0.116 0.000 0.812 36 S HN 0.074 8.211 8.310 -0.124 0.098 0.482 37 L N 2.649 123.719 121.223 -0.254 0.000 2.046 37 L HA -0.300 nan 4.340 nan 0.000 0.208 37 L C 1.507 178.204 176.870 -0.288 0.000 1.077 37 L CA 3.101 57.737 54.840 -0.339 0.000 0.747 37 L CB -0.319 41.428 42.059 -0.520 0.000 0.896 37 L HN 0.149 8.132 8.230 -0.258 0.092 0.432 38 C N -2.281 116.847 119.300 -0.287 0.000 2.385 38 C HA -0.495 nan 4.460 nan 0.000 0.275 38 C C 1.912 176.874 174.990 -0.047 0.000 1.207 38 C CA 5.131 64.011 59.018 -0.229 0.000 1.760 38 C CB -2.228 25.389 27.740 -0.206 0.000 2.051 38 C HN 0.441 8.488 8.230 -0.304 0.000 0.467 39 T N 1.041 115.562 114.554 -0.055 0.000 2.759 39 T HA -0.312 nan 4.350 nan 0.000 0.269 39 T C 1.474 176.159 174.700 -0.025 0.000 1.042 39 T CA 4.891 66.980 62.100 -0.019 0.000 1.140 39 T CB -0.478 68.365 68.868 -0.041 0.000 0.864 39 T HN -0.343 7.842 8.240 -0.092 0.000 0.455 40 A N 0.938 123.717 122.820 -0.070 0.000 1.898 40 A HA -0.163 nan 4.320 nan 0.000 0.216 40 A C 1.758 179.342 177.584 -0.000 0.000 1.181 40 A CA 3.136 55.135 52.037 -0.063 0.000 0.620 40 A CB -0.877 18.044 19.000 -0.130 0.000 0.819 40 A HN -0.124 7.834 8.150 -0.114 0.123 0.442 41 V N -0.270 119.662 119.914 0.031 0.000 2.233 41 V HA -0.592 nan 4.120 nan 0.000 0.247 41 V C 2.003 178.242 176.094 0.242 0.000 1.050 41 V CA 4.918 67.332 62.300 0.189 0.000 1.010 41 V CB -0.951 30.951 31.823 0.132 0.000 0.637 41 V HN -0.189 7.976 8.190 -0.043 0.000 0.444 42 K N -1.179 119.358 120.400 0.227 0.000 2.034 42 K HA -0.499 nan 4.320 nan 0.000 0.214 42 K C 2.055 178.684 176.600 0.049 0.000 1.051 42 K CA 3.856 60.226 56.287 0.139 0.000 0.931 42 K CB -0.404 32.151 32.500 0.093 0.000 0.715 42 K HN -0.094 8.298 8.250 0.237 0.000 0.446 43 A N -1.497 121.336 122.820 0.023 0.000 1.933 43 A HA -0.212 nan 4.320 nan 0.000 0.218 43 A C 2.345 179.896 177.584 -0.055 0.000 1.175 43 A CA 2.931 54.957 52.037 -0.018 0.000 0.628 43 A CB -0.790 18.197 19.000 -0.021 0.000 0.814 43 A HN -0.541 7.630 8.150 0.034 0.000 0.444 44 I N -1.572 118.957 120.570 -0.067 0.000 2.286 44 I HA -0.509 nan 4.170 nan 0.000 0.245 44 I C 1.800 177.710 176.117 -0.345 0.000 1.104 44 I CA 4.110 65.299 61.300 -0.185 0.000 1.397 44 I CB -0.322 37.572 38.000 -0.176 0.000 1.072 44 I HN 0.217 8.328 8.210 -0.010 0.093 0.417 45 S N -0.030 115.486 115.700 -0.307 0.000 2.374 45 S HA -0.423 nan 4.470 nan 0.000 0.227 45 S C 2.438 176.947 174.600 -0.151 0.000 1.037 45 S CA 4.360 62.398 58.200 -0.270 0.000 1.024 45 S CB -0.251 63.004 63.200 0.091 0.000 0.861 45 S HN 0.293 8.552 8.310 -0.085 0.000 0.456 46 T N 3.289 117.787 114.554 -0.093 0.000 2.857 46 T HA -0.200 nan 4.350 nan 0.000 0.266 46 T C 1.546 176.198 174.700 -0.080 0.000 1.048 46 T CA 4.390 66.450 62.100 -0.068 0.000 1.139 46 T CB -0.404 68.437 68.868 -0.046 0.000 0.874 46 T HN 0.066 8.255 8.240 -0.073 0.007 0.455 47 A N 0.701 123.461 122.820 -0.101 0.000 1.902 47 A HA -0.153 nan 4.320 nan 0.000 0.217 47 A C 2.479 180.002 177.584 -0.102 0.000 1.181 47 A CA 2.994 54.976 52.037 -0.092 0.000 0.623 47 A CB -0.763 18.179 19.000 -0.096 0.000 0.818 47 A HN -0.180 7.814 8.150 -0.115 0.087 0.443 48 V N -0.587 119.233 119.914 -0.156 0.000 2.407 48 V HA -0.338 nan 4.120 nan 0.000 0.245 48 V C 2.344 178.390 176.094 -0.081 0.000 1.041 48 V CA 3.662 65.882 62.300 -0.132 0.000 1.040 48 V CB -0.855 30.846 31.823 -0.203 0.000 0.671 48 V HN 0.199 8.175 8.190 -0.217 0.083 0.455 49 R N -0.594 119.863 120.500 -0.072 0.000 2.397 49 R HA -0.224 nan 4.340 nan 0.000 0.213 49 R C 0.534 176.814 176.300 -0.032 0.000 1.102 49 R CA 2.319 58.396 56.100 -0.039 0.000 1.040 49 R CB -0.219 30.062 30.300 -0.031 0.000 0.844 49 R HN 0.227 8.440 8.270 -0.094 0.000 0.478 50 K N -4.502 115.875 120.400 -0.037 0.000 2.860 50 K HA 0.185 nan 4.320 nan 0.000 0.204 50 K C -0.884 175.700 176.600 -0.027 0.000 1.127 50 K CA -0.771 55.499 56.287 -0.028 0.000 1.050 50 K CB 0.376 32.860 32.500 -0.025 0.000 0.745 50 K HN -0.732 7.448 8.250 -0.048 0.042 0.459 51 A N 1.583 124.384 122.820 -0.031 0.000 3.135 51 A HA 0.177 nan 4.320 nan 0.000 0.253 51 A C -0.305 177.269 177.584 -0.017 0.000 1.638 51 A CA 0.404 52.425 52.037 -0.027 0.000 1.295 51 A CB -2.208 16.771 19.000 -0.035 0.000 1.106 51 A HN 0.249 8.286 8.150 -0.035 0.092 0.648 52 G N -0.738 108.053 108.800 -0.015 0.000 3.668 52 G HA2 0.084 nan 3.960 nan 0.000 0.185 52 G HA3 0.084 nan 3.960 nan 0.000 0.185 52 G C -0.759 174.136 174.900 -0.009 0.000 1.159 52 G CA 0.437 45.531 45.100 -0.009 0.000 0.875 52 G HN 0.098 8.286 8.290 -0.017 0.093 0.689 53 I N 3.027 123.591 120.570 -0.011 0.000 2.297 53 I HA 0.056 nan 4.170 nan 0.000 0.291 53 I C -0.909 175.202 176.117 -0.010 0.000 1.033 53 I CA 0.624 61.918 61.300 -0.010 0.000 1.253 53 I CB -0.191 37.802 38.000 -0.012 0.000 1.396 53 I HN -0.361 7.841 8.210 -0.014 0.000 0.476 54 A N 6.559 129.374 122.820 -0.008 0.000 2.684 54 A HA 0.317 nan 4.320 nan 0.000 0.289 54 A C -1.049 176.531 177.584 -0.005 0.000 1.139 54 A CA 0.324 52.356 52.037 -0.007 0.000 0.793 54 A CB 0.467 19.463 19.000 -0.006 0.000 1.334 54 A HN 0.582 8.728 8.150 -0.006 0.000 0.408 73 L N 1.518 122.740 121.223 -0.002 0.000 2.113 73 L HA -0.433 nan 4.340 nan 0.000 0.221 73 L C 0.448 177.317 176.870 -0.003 0.000 1.084 73 L CA 2.721 57.556 54.840 -0.009 0.000 0.787 73 L CB -0.721 41.328 42.059 -0.016 0.000 0.893 73 L HN 0.070 8.298 8.230 -0.003 0.000 0.440 74 D N -2.291 118.114 120.400 0.009 0.000 2.268 74 D HA -0.439 nan 4.640 nan 0.000 0.189 74 D C 2.650 178.965 176.300 0.024 0.000 1.010 74 D CA 3.684 57.697 54.000 0.022 0.000 0.862 74 D CB -0.886 39.927 40.800 0.023 0.000 0.943 74 D HN 0.071 8.449 8.370 0.009 -0.003 0.451 75 V N -0.448 119.475 119.914 0.015 0.000 2.295 75 V HA -0.344 nan 4.120 nan 0.000 0.246 75 V C 1.699 177.801 176.094 0.012 0.000 1.049 75 V CA 4.004 66.313 62.300 0.015 0.000 1.024 75 V CB -0.789 31.039 31.823 0.008 0.000 0.648 75 V HN 0.219 8.413 8.190 0.011 0.002 0.447 76 L N -0.732 120.492 121.223 0.002 0.000 1.990 76 L HA -0.545 nan 4.340 nan 0.000 0.213 76 L C 1.511 178.379 176.870 -0.003 0.000 1.072 76 L CA 3.622 58.459 54.840 -0.005 0.000 0.755 76 L CB -0.324 41.725 42.059 -0.016 0.000 0.889 76 L HN -0.490 7.739 8.230 -0.001 0.000 0.432 77 S N -1.464 114.234 115.700 -0.003 0.000 2.374 77 S HA -0.512 nan 4.470 nan 0.000 0.227 77 S C 2.560 177.176 174.600 0.026 0.000 1.037 77 S CA 3.838 62.040 58.200 0.002 0.000 1.024 77 S CB -0.979 62.229 63.200 0.013 0.000 0.861 77 S HN 0.070 8.377 8.310 -0.005 0.000 0.456 78 N N 1.822 120.555 118.700 0.055 0.000 2.062 78 N HA -0.230 nan 4.740 nan 0.000 0.191 78 N C 1.703 177.266 175.510 0.088 0.000 1.042 78 N CA 2.991 56.105 53.050 0.107 0.000 0.845 78 N CB -0.028 38.513 38.487 0.090 0.000 1.024 78 N HN 0.016 8.210 8.380 0.042 0.212 0.424 79 D N 0.305 120.733 120.400 0.046 0.000 2.182 79 D HA -0.285 nan 4.640 nan 0.000 0.201 79 D C 2.632 178.939 176.300 0.012 0.000 0.986 79 D CA 3.249 57.268 54.000 0.030 0.000 0.847 79 D CB -0.412 40.396 40.800 0.014 0.000 0.942 79 D HN 0.228 8.619 8.370 0.035 0.000 0.467 80 L N -0.146 121.075 121.223 -0.002 0.000 2.046 80 L HA -0.258 nan 4.340 nan 0.000 0.208 80 L C 1.570 178.406 176.870 -0.056 0.000 1.077 80 L CA 3.382 58.205 54.840 -0.028 0.000 0.747 80 L CB -0.105 41.935 42.059 -0.032 0.000 0.896 80 L HN 0.142 8.362 8.230 0.004 0.013 0.432 81 V N -0.041 119.830 119.914 -0.070 0.000 2.379 81 V HA -0.441 nan 4.120 nan 0.000 0.245 81 V C 2.129 178.157 176.094 -0.111 0.000 1.044 81 V CA 4.533 66.715 62.300 -0.196 0.000 1.036 81 V CB -0.717 30.835 31.823 -0.451 0.000 0.664 81 V HN -0.524 7.555 8.190 -0.029 0.093 0.453 82 I N -0.082 120.527 120.570 0.065 0.000 2.208 82 I HA -0.704 nan 4.170 nan 0.000 0.245 82 I C 1.522 177.646 176.117 0.011 0.000 1.097 82 I CA 4.762 66.130 61.300 0.114 0.000 1.363 82 I CB -0.418 37.657 38.000 0.125 0.000 1.051 82 I HN 0.277 8.550 8.210 0.105 0.000 0.413 83 N N -0.155 118.534 118.700 -0.018 0.000 2.120 83 N HA -0.268 nan 4.740 nan 0.000 0.188 83 N C 2.401 177.864 175.510 -0.079 0.000 1.024 83 N CA 3.984 57.007 53.050 -0.045 0.000 0.852 83 N CB 0.433 38.896 38.487 -0.040 0.000 1.003 83 N HN -0.486 7.800 8.380 -0.010 0.089 0.424 84 V N -2.393 117.466 119.914 -0.092 0.000 2.358 84 V HA -0.270 nan 4.120 nan 0.000 0.246 84 V C 1.729 177.745 176.094 -0.130 0.000 1.047 84 V CA 3.632 65.863 62.300 -0.114 0.000 1.035 84 V CB -0.907 30.840 31.823 -0.127 0.000 0.658 84 V HN -0.041 8.097 8.190 -0.088 0.000 0.452 85 L N -1.688 119.462 121.223 -0.121 0.000 2.217 85 L HA -0.352 nan 4.340 nan 0.000 0.211 85 L C 2.438 179.256 176.870 -0.087 0.000 1.107 85 L CA 2.724 57.505 54.840 -0.098 0.000 0.783 85 L CB -0.915 41.107 42.059 -0.062 0.000 0.919 85 L HN -0.163 7.996 8.230 -0.118 0.000 0.442 86 K N 0.682 121.029 120.400 -0.089 0.000 2.002 86 K HA -0.379 nan 4.320 nan 0.000 0.209 86 K C 2.661 179.095 176.600 -0.276 0.000 1.048 86 K CA 4.054 60.268 56.287 -0.121 0.000 0.930 86 K CB -0.371 32.075 32.500 -0.090 0.000 0.714 86 K HN 0.527 8.735 8.250 -0.070 0.000 0.438 87 S N -2.684 112.830 115.700 -0.309 0.000 2.500 87 S HA -0.195 nan 4.470 nan 0.000 0.239 87 S C 1.190 175.404 174.600 -0.642 0.000 0.989 87 S CA 2.830 60.723 58.200 -0.511 0.000 0.951 87 S CB -0.523 62.508 63.200 -0.282 0.000 0.759 87 S HN -0.319 7.866 8.310 -0.209 0.000 0.523 88 S N 1.660 117.147 115.700 -0.356 0.000 2.423 88 S HA -0.204 nan 4.470 nan 0.000 0.231 88 S C -0.045 174.520 174.600 -0.058 0.000 1.014 88 S CA 1.857 59.956 58.200 -0.168 0.000 0.965 88 S CB 0.311 63.468 63.200 -0.071 0.000 0.785 88 S HN -0.748 7.222 8.310 -0.264 0.182 0.495 89 F N -2.503 117.456 119.950 0.016 0.000 3.071 89 F HA -0.414 nan 4.527 nan 0.000 0.295 89 F C -1.179 174.640 175.800 0.032 0.000 0.919 89 F CA 0.557 58.568 58.000 0.018 0.000 1.050 89 F CB -2.888 36.117 39.000 0.009 0.000 1.040 89 F HN -0.112 7.851 8.300 -0.483 0.047 0.692 90 A N -4.475 118.426 122.820 0.136 0.000 2.548 90 A HA 0.261 nan 4.320 nan 0.000 0.236 90 A C -1.250 176.443 177.584 0.182 0.000 1.246 90 A CA 0.172 52.315 52.037 0.176 0.000 0.993 90 A CB 2.480 21.614 19.000 0.224 0.000 1.209 90 A HN -0.001 8.172 8.150 0.059 0.013 0.570 91 T N -4.646 109.979 114.554 0.119 0.000 2.888 91 T HA 0.644 nan 4.350 nan 0.000 0.283 91 T C -0.725 174.027 174.700 0.086 0.000 1.013 91 T CA -1.558 60.614 62.100 0.121 0.000 0.938 91 T CB 2.593 71.515 68.868 0.089 0.000 1.298 91 T HN -0.334 7.953 8.240 0.079 0.000 0.580 92 C N -5.194 114.153 119.300 0.080 0.000 5.630 92 C HA 0.320 nan 4.460 nan 0.000 0.383 92 C C -1.236 173.784 174.990 0.051 0.000 0.951 92 C CA 1.014 60.065 59.018 0.054 0.000 2.381 92 C CB 0.741 28.506 27.740 0.042 0.000 2.471 92 C HN 0.085 8.373 8.230 0.097 0.000 0.397 93 V N 1.968 121.923 119.914 0.069 0.000 2.735 93 V HA 0.719 nan 4.120 nan 0.000 0.310 93 V C -2.337 173.801 176.094 0.073 0.000 1.061 93 V CA -0.480 61.852 62.300 0.054 0.000 0.913 93 V CB 2.991 34.842 31.823 0.047 0.000 1.005 93 V HN -0.746 7.500 8.190 0.093 0.000 0.428 94 L N 3.826 125.072 121.223 0.038 0.000 2.410 94 L HA 0.761 nan 4.340 nan 0.000 0.270 94 L C -1.583 175.216 176.870 -0.119 0.000 0.983 94 L CA -0.909 53.945 54.840 0.024 0.000 0.822 94 L CB 3.107 45.216 42.059 0.083 0.000 1.285 94 L HN 0.445 8.683 8.230 0.012 0.000 0.409 95 V N 5.075 124.859 119.914 -0.217 0.000 2.376 95 V HA 0.407 nan 4.120 nan 0.000 0.287 95 V C -1.370 174.384 176.094 -0.567 0.000 1.015 95 V CA -0.662 61.489 62.300 -0.248 0.000 0.834 95 V CB 1.737 33.525 31.823 -0.058 0.000 1.001 95 V HN 0.526 8.599 8.190 -0.194 0.000 0.428 96 T N 8.019 122.214 114.554 -0.598 0.000 2.885 96 T HA 0.437 nan 4.350 nan 0.000 0.285 96 T C 0.220 174.572 174.700 -0.581 0.000 1.019 96 T CA -0.994 60.628 62.100 -0.797 0.000 1.010 96 T CB 2.245 70.733 68.868 -0.633 0.000 1.022 96 T HN 0.206 8.221 8.240 -0.376 0.000 0.466 97 E N 5.815 125.547 120.200 -0.780 0.000 2.097 97 E HA -0.414 nan 4.350 nan 0.000 0.196 97 E C 0.235 176.663 176.600 -0.286 0.000 1.000 97 E CA 3.474 59.470 56.400 -0.672 0.000 0.804 97 E CB 0.048 29.500 29.700 -0.413 0.000 0.740 97 E HN 0.109 8.021 8.360 -0.748 0.000 0.454 98 E N -4.777 115.304 120.200 -0.199 0.000 2.347 98 E HA -0.052 nan 4.350 nan 0.000 0.196 98 E C -0.468 176.091 176.600 -0.068 0.000 1.008 98 E CA 1.111 57.448 56.400 -0.104 0.000 0.852 98 E CB -0.025 29.643 29.700 -0.054 0.000 0.783 98 E HN 0.077 8.295 8.360 -0.222 0.009 0.505 99 D N 0.184 120.554 120.400 -0.049 0.000 2.256 99 D HA 0.239 nan 4.640 nan 0.000 0.246 99 D C -0.098 176.278 176.300 0.126 0.000 1.042 99 D CA -0.549 53.455 54.000 0.006 0.000 0.841 99 D CB 2.430 43.212 40.800 -0.030 0.000 1.223 99 D HN -0.510 7.664 8.370 -0.081 0.147 0.470 100 K N 5.068 125.529 120.400 0.102 0.000 2.044 100 K HA -0.362 nan 4.320 nan 0.000 0.210 100 K C -0.756 175.911 176.600 0.112 0.000 1.049 100 K CA 2.941 59.319 56.287 0.151 0.000 0.927 100 K CB 0.262 32.804 32.500 0.069 0.000 0.713 100 K HN 0.508 8.787 8.250 0.048 0.000 0.443 101 N N -3.056 115.663 118.700 0.033 0.000 2.432 101 N HA 0.078 nan 4.740 nan 0.000 0.292 101 N C -1.347 174.132 175.510 -0.052 0.000 1.193 101 N CA -0.960 52.077 53.050 -0.020 0.000 0.878 101 N CB 2.078 40.558 38.487 -0.012 0.000 1.252 101 N HN -0.589 7.801 8.380 0.028 0.007 0.520 102 A N -0.363 122.414 122.820 -0.072 0.000 2.386 102 A HA 0.221 nan 4.320 nan 0.000 0.246 102 A C -0.296 177.261 177.584 -0.044 0.000 1.089 102 A CA 0.016 52.010 52.037 -0.073 0.000 0.790 102 A CB 0.920 19.885 19.000 -0.057 0.000 1.042 102 A HN 0.258 8.367 8.150 -0.069 0.000 0.497 103 I N 0.200 120.747 120.570 -0.038 0.000 2.354 103 I HA 0.134 nan 4.170 nan 0.000 0.292 103 I C -1.451 174.667 176.117 0.001 0.000 0.989 103 I CA -0.329 60.962 61.300 -0.015 0.000 1.188 103 I CB 2.231 40.225 38.000 -0.010 0.000 1.342 103 I HN 0.460 8.534 8.210 -0.049 0.106 0.457 104 I N 6.914 127.486 120.570 0.004 0.000 2.330 104 I HA 0.176 nan 4.170 nan 0.000 0.289 104 I C -0.642 175.484 176.117 0.015 0.000 1.001 104 I CA -2.339 58.968 61.300 0.011 0.000 1.193 104 I CB -0.049 37.955 38.000 0.006 0.000 1.345 104 I HN 0.047 8.258 8.210 0.001 0.000 0.461 105 V N 8.856 128.783 119.914 0.022 0.000 2.585 105 V HA -0.104 nan 4.120 nan 0.000 0.296 105 V C -0.038 176.070 176.094 0.022 0.000 1.035 105 V CA 0.406 62.719 62.300 0.021 0.000 1.084 105 V CB 0.172 32.012 31.823 0.028 0.000 0.953 105 V HN 0.163 8.254 8.190 0.026 0.115 0.483 106 E N 6.537 126.749 120.200 0.020 0.000 2.437 106 E HA -0.061 nan 4.350 nan 0.000 0.263 106 E C -1.018 175.606 176.600 0.039 0.000 1.030 106 E CA -0.195 56.220 56.400 0.025 0.000 0.934 106 E CB -0.529 29.185 29.700 0.023 0.000 0.943 106 E HN 0.155 8.523 8.360 0.013 0.000 0.444 107 P HA -0.221 nan 4.420 nan 0.000 0.216 107 P C 0.840 178.177 177.300 0.062 0.000 1.150 107 P CA 2.473 65.598 63.100 0.041 0.000 0.837 107 P CB -0.034 31.682 31.700 0.028 0.000 0.786 108 E N -2.037 118.205 120.200 0.069 0.000 2.130 108 E HA -0.232 nan 4.350 nan 0.000 0.196 108 E C 1.070 177.781 176.600 0.185 0.000 0.998 108 E CA 2.531 58.990 56.400 0.097 0.000 0.806 108 E CB -1.063 28.692 29.700 0.093 0.000 0.738 108 E HN 0.696 9.074 8.360 0.056 0.016 0.459 109 K N -2.826 117.685 120.400 0.186 0.000 2.358 109 K HA 0.115 nan 4.320 nan 0.000 0.200 109 K C -0.655 176.050 176.600 0.175 0.000 1.030 109 K CA -0.769 55.674 56.287 0.260 0.000 1.097 109 K CB 1.117 33.649 32.500 0.053 0.000 0.862 109 K HN -0.556 7.637 8.250 0.116 0.127 0.534 110 R N -1.552 119.015 120.500 0.112 0.000 2.784 110 R HA -0.095 nan 4.340 nan 0.000 0.266 110 R C 0.274 176.626 176.300 0.086 0.000 1.044 110 R CA 1.016 57.163 56.100 0.078 0.000 1.151 110 R CB 0.751 31.078 30.300 0.046 0.000 1.037 110 R HN -0.608 7.586 8.270 0.097 0.134 0.478 111 G N 0.073 108.907 108.800 0.057 0.000 2.721 111 G HA2 0.331 nan 3.960 nan 0.000 0.296 111 G HA3 0.331 nan 3.960 nan 0.000 0.296 111 G C -1.696 173.172 174.900 -0.053 0.000 1.383 111 G CA -0.229 44.883 45.100 0.021 0.000 0.788 111 G HN 0.147 8.384 8.290 0.048 0.082 0.500 112 K N -2.097 118.184 120.400 -0.199 0.000 2.504 112 K HA -0.077 nan 4.320 nan 0.000 0.195 112 K C -0.666 175.717 176.600 -0.363 0.000 1.036 112 K CA 1.722 57.807 56.287 -0.336 0.000 0.984 112 K CB 0.538 32.736 32.500 -0.504 0.000 0.788 112 K HN 0.223 8.694 8.250 -0.220 -0.354 0.488 113 Y N -2.059 118.274 120.300 0.056 0.000 2.457 113 Y HA 0.468 nan 4.550 nan 0.000 0.333 113 Y C -0.927 175.023 175.900 0.083 0.000 1.119 113 Y CA -1.286 56.856 58.100 0.071 0.000 1.143 113 Y CB 2.384 40.881 38.460 0.061 0.000 1.230 113 Y HN -0.195 8.051 8.280 0.030 0.052 0.469 114 V N 2.068 122.183 119.914 0.335 0.000 2.384 114 V HA 0.439 nan 4.120 nan 0.000 0.287 114 V C -1.380 174.854 176.094 0.234 0.000 1.020 114 V CA -0.730 61.717 62.300 0.246 0.000 0.850 114 V CB 0.353 32.328 31.823 0.254 0.000 0.987 114 V HN 0.927 9.264 8.190 0.417 0.103 0.436 115 V N 6.426 126.470 119.914 0.217 0.000 2.540 115 V HA 0.690 nan 4.120 nan 0.000 0.302 115 V C -1.082 175.172 176.094 0.267 0.000 1.035 115 V CA -1.878 60.572 62.300 0.251 0.000 0.873 115 V CB 2.179 34.176 31.823 0.290 0.000 0.992 115 V HN 0.175 8.485 8.190 0.200 0.000 0.428 116 C N 5.952 125.393 119.300 0.235 0.000 2.391 116 C HA 1.066 nan 4.460 nan 0.000 0.339 116 C C -1.386 173.810 174.990 0.343 0.000 1.205 116 C CA -2.130 56.992 59.018 0.173 0.000 1.937 116 C CB 0.600 28.470 27.740 0.216 0.000 2.341 116 C HN 1.060 9.301 8.230 0.188 0.103 0.516 117 F N -1.456 118.569 119.950 0.126 0.000 2.688 117 F HA 0.492 nan 4.527 nan 0.000 0.308 117 F C -3.131 172.684 175.800 0.026 0.000 1.117 117 F CA -1.581 56.500 58.000 0.135 0.000 0.976 117 F CB 2.371 41.451 39.000 0.134 0.000 1.291 117 F HN 0.828 8.940 8.300 -0.315 0.000 0.439 118 D N 1.097 121.709 120.400 0.353 0.000 2.280 118 D HA 0.554 nan 4.640 nan 0.000 0.236 118 D C -1.023 175.459 176.300 0.304 0.000 1.082 118 D CA -3.968 50.166 54.000 0.224 0.000 0.834 118 D CB 2.414 43.366 40.800 0.254 0.000 1.100 118 D HN 0.292 8.890 8.370 0.380 0.000 0.486 119 P HA -0.054 nan 4.420 nan 0.000 0.220 119 P C -1.506 175.904 177.300 0.184 0.000 1.152 119 P CA 1.225 64.471 63.100 0.244 0.000 0.812 119 P CB 0.718 32.558 31.700 0.233 0.000 0.792 120 L N -4.335 116.986 121.223 0.162 0.000 2.949 120 L HA 0.092 nan 4.340 nan 0.000 0.258 120 L C -2.309 174.632 176.870 0.118 0.000 0.941 120 L CA 0.640 55.570 54.840 0.150 0.000 1.053 120 L CB 2.704 44.823 42.059 0.100 0.000 1.550 120 L HN -0.656 7.865 8.230 0.157 -0.197 0.493 121 D N 6.609 127.087 120.400 0.131 0.000 2.274 121 D HA 0.241 nan 4.640 nan 0.000 0.239 121 D C 0.160 176.508 176.300 0.081 0.000 1.104 121 D CA -0.853 53.206 54.000 0.098 0.000 0.840 121 D CB 1.822 42.672 40.800 0.085 0.000 1.100 121 D HN 0.604 9.074 8.370 0.167 0.000 0.477 122 G N 5.143 113.984 108.800 0.068 0.000 2.248 122 G HA2 -0.296 nan 3.960 nan 0.000 0.252 122 G HA3 -0.296 nan 3.960 nan 0.000 0.252 122 G C 0.614 175.548 174.900 0.056 0.000 1.085 122 G CA 0.217 45.353 45.100 0.060 0.000 0.845 122 G HN 0.424 8.755 8.290 0.069 0.000 0.494 123 S N 0.762 116.493 115.700 0.053 0.000 2.399 123 S HA -0.308 nan 4.470 nan 0.000 0.231 123 S C 1.634 176.255 174.600 0.035 0.000 1.022 123 S CA 3.469 61.694 58.200 0.042 0.000 0.983 123 S CB -0.449 62.773 63.200 0.036 0.000 0.803 123 S HN 0.462 8.805 8.310 0.055 0.000 0.480 124 S N 2.988 118.712 115.700 0.039 0.000 2.383 124 S HA -0.272 nan 4.470 nan 0.000 0.229 124 S C 1.619 176.242 174.600 0.038 0.000 1.030 124 S CA 2.901 61.123 58.200 0.038 0.000 1.002 124 S CB -0.851 62.376 63.200 0.046 0.000 0.829 124 S HN 0.309 8.636 8.310 0.044 0.009 0.467 125 N N 2.510 121.235 118.700 0.043 0.000 2.609 125 N HA -0.108 nan 4.740 nan 0.000 0.190 125 N C 0.997 176.527 175.510 0.033 0.000 1.157 125 N CA 2.207 55.281 53.050 0.040 0.000 0.918 125 N CB -0.036 38.476 38.487 0.042 0.000 0.978 125 N HN -0.228 8.041 8.380 0.047 0.139 0.448 126 I N -0.977 119.610 120.570 0.029 0.000 2.928 126 I HA -0.295 nan 4.170 nan 0.000 0.266 126 I C 1.724 177.851 176.117 0.016 0.000 1.234 126 I CA 2.688 64.001 61.300 0.021 0.000 1.483 126 I CB -0.423 37.584 38.000 0.012 0.000 1.097 126 I HN -0.218 7.838 8.210 0.030 0.172 0.455 127 D N 1.919 122.329 120.400 0.018 0.000 2.224 127 D HA -0.142 nan 4.640 nan 0.000 0.205 127 D C 0.782 177.091 176.300 0.015 0.000 0.965 127 D CA 3.114 57.122 54.000 0.014 0.000 0.852 127 D CB -0.018 40.791 40.800 0.016 0.000 0.947 127 D HN -0.218 8.134 8.370 0.021 0.030 0.494 128 C N -2.982 116.329 119.300 0.019 0.000 2.754 128 C HA 0.269 nan 4.460 nan 0.000 0.276 128 C C 0.234 175.235 174.990 0.018 0.000 1.264 128 C CA -1.886 57.144 59.018 0.019 0.000 1.700 128 C CB -0.438 27.317 27.740 0.025 0.000 1.885 128 C HN -0.457 7.753 8.230 0.022 0.032 0.607 129 L N -1.112 120.121 121.223 0.017 0.000 3.717 129 L HA -0.387 nan 4.340 nan 0.000 0.414 129 L C -0.079 176.804 176.870 0.022 0.000 1.228 129 L CA 0.471 55.321 54.840 0.018 0.000 0.918 129 L CB -1.285 40.781 42.059 0.013 0.000 1.865 129 L HN -0.646 7.410 8.230 0.017 0.183 0.922 130 V N -0.160 119.770 119.914 0.025 0.000 2.637 130 V HA -0.066 nan 4.120 nan 0.000 0.296 130 V C 0.127 176.244 176.094 0.038 0.000 1.046 130 V CA 0.663 62.978 62.300 0.026 0.000 1.066 130 V CB 0.807 32.645 31.823 0.026 0.000 0.968 130 V HN -0.644 7.527 8.190 0.026 0.035 0.483 131 S N 6.603 122.323 115.700 0.033 0.000 2.509 131 S HA -0.057 nan 4.470 nan 0.000 0.287 131 S C -0.751 173.883 174.600 0.057 0.000 1.248 131 S CA 1.381 59.609 58.200 0.047 0.000 1.089 131 S CB -0.241 62.971 63.200 0.021 0.000 0.900 131 S HN 0.003 8.326 8.310 0.021 0.000 0.496 132 I N -1.532 119.109 120.570 0.118 0.000 3.449 132 I HA 0.801 nan 4.170 nan 0.000 0.294 132 I C -1.209 175.031 176.117 0.206 0.000 1.163 132 I CA -2.298 59.089 61.300 0.144 0.000 1.010 132 I CB 2.959 41.057 38.000 0.162 0.000 1.307 132 I HN -0.473 7.835 8.210 0.164 0.000 0.518 133 G N -2.784 106.144 108.800 0.214 0.000 2.495 133 G HA2 0.378 nan 3.960 nan 0.000 0.294 133 G HA3 0.378 nan 3.960 nan 0.000 0.294 133 G C -2.732 172.291 174.900 0.205 0.000 1.397 133 G CA 0.180 45.352 45.100 0.121 0.000 0.790 133 G HN -0.623 7.778 8.290 0.185 0.000 0.486 134 T N 1.787 116.434 114.554 0.156 0.000 2.812 134 T HA 0.793 nan 4.350 nan 0.000 0.282 134 T C -1.133 173.702 174.700 0.224 0.000 0.990 134 T CA -0.331 61.904 62.100 0.224 0.000 0.960 134 T CB 1.366 70.383 68.868 0.249 0.000 0.948 134 T HN 0.274 8.516 8.240 0.003 0.000 0.438 135 I N 5.638 126.338 120.570 0.217 0.000 2.474 135 I HA 0.961 nan 4.170 nan 0.000 0.294 135 I C -1.954 174.276 176.117 0.189 0.000 1.005 135 I CA -1.339 60.038 61.300 0.128 0.000 1.113 135 I CB 2.439 40.483 38.000 0.073 0.000 1.289 135 I HN 0.519 8.868 8.210 0.231 0.000 0.436 136 F N 2.366 122.380 119.950 0.108 0.000 2.645 136 F HA 0.924 nan 4.527 nan 0.000 0.310 136 F C -2.191 173.617 175.800 0.013 0.000 1.102 136 F CA -2.495 55.568 58.000 0.104 0.000 0.952 136 F CB 3.068 42.086 39.000 0.029 0.000 1.326 136 F HN 0.200 8.041 8.300 -0.765 0.000 0.456 137 G N -1.238 107.612 108.800 0.083 0.000 2.719 137 G HA2 0.678 nan 3.960 nan 0.000 0.298 137 G HA3 0.678 nan 3.960 nan 0.000 0.298 137 G C -2.867 171.990 174.900 -0.072 0.000 1.433 137 G CA -0.697 44.320 45.100 -0.139 0.000 1.034 137 G HN 0.852 9.294 8.290 0.254 0.000 0.517 138 I N 3.768 124.243 120.570 -0.158 0.000 2.378 138 I HA 0.685 nan 4.170 nan 0.000 0.291 138 I C -1.749 174.301 176.117 -0.112 0.000 0.992 138 I CA -1.032 60.216 61.300 -0.087 0.000 1.154 138 I CB 1.991 39.923 38.000 -0.113 0.000 1.315 138 I HN 0.106 8.159 8.210 -0.261 0.000 0.448 139 Y N 5.443 125.783 120.300 0.066 0.000 2.650 139 Y HA 0.351 nan 4.550 nan 0.000 0.331 139 Y C -1.644 174.388 175.900 0.219 0.000 1.082 139 Y CA -2.239 55.914 58.100 0.089 0.000 1.171 139 Y CB 4.111 42.610 38.460 0.065 0.000 1.326 139 Y HN 0.972 9.300 8.280 0.278 0.120 0.513 140 R N 0.103 120.829 120.500 0.378 0.000 2.338 140 R HA 0.452 nan 4.340 nan 0.000 0.317 140 R C -1.341 175.038 176.300 0.131 0.000 0.968 140 R CA -1.191 55.085 56.100 0.293 0.000 0.849 140 R CB 1.755 32.200 30.300 0.241 0.000 1.128 140 R HN 0.345 8.813 8.270 0.330 0.000 0.448 141 K N 6.996 127.433 120.400 0.061 0.000 2.338 141 K HA -0.098 nan 4.320 nan 0.000 0.290 141 K C -0.608 175.988 176.600 -0.006 0.000 1.069 141 K CA 0.542 56.838 56.287 0.016 0.000 0.941 141 K CB -0.012 32.491 32.500 0.006 0.000 1.023 141 K HN 0.412 8.681 8.250 0.031 0.000 0.477 142 N N 5.567 124.262 118.700 -0.009 0.000 2.395 142 N HA -0.009 nan 4.740 nan 0.000 0.175 142 N C 0.238 175.738 175.510 -0.016 0.000 1.029 142 N CA 0.844 53.888 53.050 -0.010 0.000 0.897 142 N CB 0.407 38.889 38.487 -0.008 0.000 0.991 142 N HN 0.476 8.845 8.380 -0.017 0.000 0.441 143 S N -0.349 115.339 115.700 -0.020 0.000 2.632 143 S HA 0.123 nan 4.470 nan 0.000 0.267 143 S C 1.200 175.790 174.600 -0.017 0.000 1.276 143 S CA -0.337 57.852 58.200 -0.019 0.000 0.998 143 S CB 1.181 64.368 63.200 -0.021 0.000 0.953 143 S HN -0.398 7.897 8.310 -0.024 0.000 0.547 144 T N -4.321 110.224 114.554 -0.015 0.000 3.067 144 T HA -0.006 nan 4.350 nan 0.000 0.261 144 T C -0.152 174.541 174.700 -0.011 0.000 1.110 144 T CA 0.739 62.831 62.100 -0.013 0.000 1.113 144 T CB -0.161 68.700 68.868 -0.011 0.000 0.917 144 T HN 0.385 8.616 8.240 -0.014 0.000 0.499 145 D N 2.545 122.938 120.400 -0.011 0.000 2.398 145 D HA -0.006 nan 4.640 nan 0.000 0.264 145 D C -0.407 175.888 176.300 -0.008 0.000 1.263 145 D CA -1.396 52.599 54.000 -0.009 0.000 1.037 145 D CB 0.836 41.631 40.800 -0.010 0.000 1.101 145 D HN -0.562 7.800 8.370 -0.013 0.000 0.551 146 E N -1.213 118.984 120.200 -0.006 0.000 2.502 146 E HA 0.049 nan 4.350 nan 0.000 0.261 146 E C -1.750 174.848 176.600 -0.004 0.000 0.974 146 E CA -0.739 55.658 56.400 -0.004 0.000 0.936 146 E CB 0.013 29.711 29.700 -0.003 0.000 0.926 146 E HN 0.129 8.485 8.360 -0.006 0.000 0.459 147 P HA -0.057 nan 4.420 nan 0.000 0.265 147 P C -1.515 175.784 177.300 -0.002 0.000 1.187 147 P CA 0.764 63.865 63.100 0.002 0.000 0.766 147 P CB 0.395 32.101 31.700 0.009 0.000 0.820 148 S N 2.640 118.337 115.700 -0.005 0.000 2.587 148 S HA 0.141 nan 4.470 nan 0.000 0.269 148 S C 0.425 175.016 174.600 -0.016 0.000 1.154 148 S CA -1.303 56.890 58.200 -0.011 0.000 0.824 148 S CB 2.384 65.576 63.200 -0.013 0.000 1.118 148 S HN 0.171 8.740 8.310 -0.004 -0.262 0.462 149 E N 1.661 121.847 120.200 -0.023 0.000 2.136 149 E HA -0.410 nan 4.350 nan 0.000 0.202 149 E C 1.613 178.192 176.600 -0.034 0.000 1.019 149 E CA 3.739 60.120 56.400 -0.032 0.000 0.819 149 E CB -0.406 29.270 29.700 -0.041 0.000 0.739 149 E HN 0.557 8.904 8.360 -0.023 0.000 0.458 150 K N -2.303 118.076 120.400 -0.035 0.000 2.089 150 K HA -0.315 nan 4.320 nan 0.000 0.210 150 K C 2.568 179.130 176.600 -0.063 0.000 1.048 150 K CA 2.907 59.168 56.287 -0.044 0.000 0.926 150 K CB -0.529 31.950 32.500 -0.037 0.000 0.714 150 K HN 0.022 8.237 8.250 -0.029 0.018 0.448 151 D N -1.071 119.297 120.400 -0.053 0.000 2.178 151 D HA -0.203 nan 4.640 nan 0.000 0.201 151 D C 0.560 176.794 176.300 -0.109 0.000 0.980 151 D CA 2.704 56.662 54.000 -0.070 0.000 0.842 151 D CB -0.490 40.293 40.800 -0.028 0.000 0.948 151 D HN -0.283 8.056 8.370 -0.037 0.010 0.472 152 A N -2.790 119.999 122.820 -0.053 0.000 2.119 152 A HA -0.047 nan 4.320 nan 0.000 0.216 152 A C 1.111 178.657 177.584 -0.065 0.000 1.152 152 A CA 1.208 53.240 52.037 -0.009 0.000 0.708 152 A CB 0.461 19.489 19.000 0.047 0.000 0.805 152 A HN -0.352 7.653 8.150 -0.032 0.125 0.460 153 L N -0.829 120.340 121.223 -0.091 0.000 2.912 153 L HA -0.109 nan 4.340 nan 0.000 0.246 153 L C -0.693 176.091 176.870 -0.143 0.000 1.371 153 L CA -0.336 54.456 54.840 -0.081 0.000 1.196 153 L CB -2.042 39.982 42.059 -0.058 0.000 1.596 153 L HN -0.333 7.668 8.230 -0.083 0.179 0.429 154 Q N -0.073 119.553 119.800 -0.290 0.000 2.226 154 Q HA 0.332 nan 4.340 nan 0.000 0.256 154 Q C -2.283 173.648 176.000 -0.115 0.000 0.962 154 Q CA -3.554 52.036 55.803 -0.356 0.000 0.887 154 Q CB 1.150 29.386 28.738 -0.838 0.000 1.282 154 Q HN -0.391 7.592 8.270 -0.338 0.084 0.449 155 P HA -0.076 nan 4.420 nan 0.000 0.271 155 P C 0.123 177.569 177.300 0.245 0.000 1.218 155 P CA -0.280 62.878 63.100 0.096 0.000 0.780 155 P CB 0.622 32.359 31.700 0.062 0.000 0.901 156 G N 1.654 110.585 108.800 0.218 0.000 2.475 156 G HA2 -0.416 nan 3.960 nan 0.000 0.220 156 G HA3 -0.416 nan 3.960 nan 0.000 0.220 156 G C 1.538 176.570 174.900 0.221 0.000 1.125 156 G CA 1.942 47.161 45.100 0.199 0.000 0.755 156 G HN 0.460 8.897 8.290 0.150 -0.057 0.565 157 R N 1.362 121.982 120.500 0.200 0.000 2.139 157 R HA -0.285 nan 4.340 nan 0.000 0.243 157 R C 1.147 177.593 176.300 0.243 0.000 1.145 157 R CA 2.254 58.475 56.100 0.202 0.000 0.976 157 R CB -0.546 29.831 30.300 0.129 0.000 0.866 157 R HN 0.056 8.326 8.270 0.161 0.096 0.449 158 N N -3.630 115.222 118.700 0.254 0.000 2.459 158 N HA -0.096 nan 4.740 nan 0.000 0.181 158 N C 0.468 176.168 175.510 0.317 0.000 1.046 158 N CA 1.073 54.283 53.050 0.266 0.000 0.904 158 N CB 0.676 39.284 38.487 0.202 0.000 0.964 158 N HN -0.343 8.043 8.380 0.258 0.149 0.444 159 L N -1.637 119.714 121.223 0.212 0.000 2.516 159 L HA -0.217 nan 4.340 nan 0.000 0.288 159 L C 0.026 176.828 176.870 -0.114 0.000 1.246 159 L CA 1.444 56.178 54.840 -0.177 0.000 0.844 159 L CB 0.350 41.961 42.059 -0.746 0.000 1.106 159 L HN -0.647 7.551 8.230 0.212 0.159 0.509 160 V N -1.109 118.724 119.914 -0.135 0.000 3.570 160 V HA 0.324 nan 4.120 nan 0.000 0.257 160 V C -1.396 174.659 176.094 -0.065 0.000 1.272 160 V CA -0.715 61.581 62.300 -0.008 0.000 1.079 160 V CB 2.154 34.021 31.823 0.073 0.000 0.829 160 V HN -0.248 7.840 8.190 -0.170 0.000 0.454 161 A N -1.767 120.908 122.820 -0.242 0.000 2.547 161 A HA 0.560 nan 4.320 nan 0.000 0.297 161 A C -2.962 174.466 177.584 -0.260 0.000 1.056 161 A CA -0.341 51.611 52.037 -0.143 0.000 0.688 161 A CB 2.948 21.910 19.000 -0.064 0.000 1.282 161 A HN -0.864 7.076 8.150 -0.350 0.000 0.400 162 A N 0.687 123.405 122.820 -0.171 0.000 2.581 162 A HA 1.001 nan 4.320 nan 0.000 0.290 162 A C -2.255 175.130 177.584 -0.332 0.000 1.119 162 A CA -0.978 50.871 52.037 -0.314 0.000 0.670 162 A CB 3.247 22.038 19.000 -0.348 0.000 1.280 162 A HN 0.721 8.868 8.150 -0.005 0.000 0.425 163 G N -3.566 104.793 108.800 -0.736 0.000 2.344 163 G HA2 0.446 nan 3.960 nan 0.000 0.282 163 G HA3 0.446 nan 3.960 nan 0.000 0.282 163 G C -3.314 171.239 174.900 -0.578 0.000 1.281 163 G CA 1.126 45.949 45.100 -0.461 0.000 0.877 163 G HN -0.387 7.249 8.290 -1.091 0.000 0.494 164 Y N -5.373 114.774 120.300 -0.256 0.000 2.656 164 Y HA 0.844 nan 4.550 nan 0.000 0.334 164 Y C -2.961 172.939 175.900 -0.001 0.000 1.179 164 Y CA -2.450 55.579 58.100 -0.119 0.000 1.050 164 Y CB 2.230 40.612 38.460 -0.130 0.000 1.308 164 Y HN 0.241 8.144 8.280 -0.628 0.000 0.456 165 A N -1.427 121.430 122.820 0.061 0.000 2.303 165 A HA 0.772 nan 4.320 nan 0.000 0.320 165 A C -2.824 174.570 177.584 -0.317 0.000 1.192 165 A CA -1.924 50.017 52.037 -0.160 0.000 0.821 165 A CB 1.792 20.675 19.000 -0.196 0.000 1.188 165 A HN 0.787 9.028 8.150 0.153 0.000 0.492 166 L N 3.206 124.242 121.223 -0.312 0.000 2.334 166 L HA 0.759 nan 4.340 nan 0.000 0.275 166 L C -2.019 174.589 176.870 -0.436 0.000 1.036 166 L CA -1.777 52.887 54.840 -0.293 0.000 0.807 166 L CB 3.724 45.699 42.059 -0.139 0.000 1.231 166 L HN 0.826 8.794 8.230 -0.240 0.118 0.438 167 Y N 3.603 123.928 120.300 0.042 0.000 2.646 167 Y HA 0.374 nan 4.550 nan 0.000 0.334 167 Y C -1.223 174.682 175.900 0.007 0.000 1.004 167 Y CA -1.529 56.587 58.100 0.027 0.000 1.301 167 Y CB -0.004 38.476 38.460 0.032 0.000 1.093 167 Y HN 0.404 8.671 8.280 -0.022 0.000 0.530 168 G N 2.035 110.902 108.800 0.111 0.000 3.340 168 G HA2 0.295 nan 3.960 nan 0.000 0.176 168 G HA3 0.295 nan 3.960 nan 0.000 0.176 168 G C -0.442 174.484 174.900 0.044 0.000 1.103 168 G CA -0.664 44.471 45.100 0.059 0.000 0.779 168 G HN -0.192 8.152 8.290 0.091 0.000 0.673 169 S N 0.572 116.284 115.700 0.020 0.000 2.419 169 S HA -0.083 nan 4.470 nan 0.000 0.233 169 S C -0.056 174.548 174.600 0.007 0.000 1.016 169 S CA 2.036 60.242 58.200 0.011 0.000 0.974 169 S CB -0.030 63.172 63.200 0.003 0.000 0.786 169 S HN 0.238 8.555 8.310 0.013 0.000 0.492 170 A N -0.719 122.106 122.820 0.007 0.000 2.556 170 A HA 0.222 nan 4.320 nan 0.000 0.294 170 A C -1.764 175.829 177.584 0.014 0.000 1.091 170 A CA -0.432 51.605 52.037 -0.001 0.000 0.704 170 A CB 2.243 21.233 19.000 -0.017 0.000 1.300 170 A HN -0.709 7.406 8.150 0.006 0.039 0.406 171 T N 2.196 116.760 114.554 0.018 0.000 2.749 171 T HA 0.518 nan 4.350 nan 0.000 0.287 171 T C -1.777 172.953 174.700 0.050 0.000 0.970 171 T CA 0.341 62.478 62.100 0.062 0.000 0.980 171 T CB 0.216 69.155 68.868 0.118 0.000 0.924 171 T HN 0.552 8.784 8.240 -0.015 0.000 0.456 172 M N 6.856 126.469 119.600 0.022 0.000 2.535 172 M HA 0.914 nan 4.480 nan 0.000 0.314 172 M C -2.527 173.788 176.300 0.026 0.000 1.153 172 M CA -1.807 53.510 55.300 0.028 0.000 0.924 172 M CB 4.069 36.589 32.600 -0.134 0.000 1.710 172 M HN 0.670 8.818 8.290 -0.057 0.108 0.451 173 L N 5.478 126.740 121.223 0.066 0.000 2.406 173 L HA 0.734 nan 4.340 nan 0.000 0.270 173 L C -2.534 174.286 176.870 -0.084 0.000 0.982 173 L CA -1.007 53.783 54.840 -0.083 0.000 0.843 173 L CB 2.901 44.831 42.059 -0.215 0.000 1.225 173 L HN 0.922 9.146 8.230 0.159 0.101 0.412 174 V N 7.004 126.694 119.914 -0.373 0.000 2.472 174 V HA 0.745 nan 4.120 nan 0.000 0.290 174 V C -1.960 173.997 176.094 -0.229 0.000 1.037 174 V CA -1.230 60.860 62.300 -0.351 0.000 0.908 174 V CB 1.572 32.998 31.823 -0.663 0.000 0.985 174 V HN 0.967 8.779 8.190 -0.630 0.000 0.454 175 L N 7.210 128.408 121.223 -0.041 0.000 2.476 175 L HA 0.715 nan 4.340 nan 0.000 0.269 175 L C -2.779 174.140 176.870 0.082 0.000 0.965 175 L CA -0.377 54.508 54.840 0.075 0.000 0.845 175 L CB 4.591 46.767 42.059 0.195 0.000 1.259 175 L HN 0.900 9.002 8.230 -0.043 0.102 0.403 176 A N 6.574 129.461 122.820 0.112 0.000 2.273 176 A HA 0.905 nan 4.320 nan 0.000 0.315 176 A C -2.207 175.538 177.584 0.268 0.000 1.256 176 A CA -1.396 50.742 52.037 0.169 0.000 0.851 176 A CB 1.695 20.827 19.000 0.220 0.000 1.172 176 A HN 1.174 9.282 8.150 0.102 0.104 0.508 177 M N 3.738 123.482 119.600 0.240 0.000 2.792 177 M HA 0.612 nan 4.480 nan 0.000 0.290 177 M C 1.107 177.540 176.300 0.223 0.000 1.155 177 M CA -1.275 54.180 55.300 0.258 0.000 0.781 177 M CB 3.541 36.259 32.600 0.198 0.000 1.741 177 M HN 0.640 9.044 8.290 0.189 0.000 0.473 178 V N 1.180 121.211 119.914 0.195 0.000 2.453 178 V HA -0.416 nan 4.120 nan 0.000 0.252 178 V C 0.404 176.546 176.094 0.081 0.000 1.068 178 V CA 3.365 65.745 62.300 0.133 0.000 1.070 178 V CB -0.142 31.751 31.823 0.118 0.000 0.664 178 V HN 0.799 9.101 8.190 0.187 0.000 0.461 179 N N -5.068 113.690 118.700 0.097 0.000 2.412 179 N HA -0.002 nan 4.740 nan 0.000 0.184 179 N C 0.279 175.832 175.510 0.071 0.000 1.101 179 N CA -0.123 52.975 53.050 0.080 0.000 0.881 179 N CB -0.290 38.255 38.487 0.098 0.000 0.969 179 N HN 0.010 8.457 8.380 0.121 0.006 0.459 180 G N -2.397 106.443 108.800 0.068 0.000 2.337 180 G HA2 -0.076 nan 3.960 nan 0.000 0.298 180 G HA3 -0.076 nan 3.960 nan 0.000 0.298 180 G C -3.398 171.526 174.900 0.039 0.000 1.335 180 G CA -0.100 45.023 45.100 0.040 0.000 0.875 180 G HN -0.578 7.655 8.290 0.084 0.108 0.579 181 V N -0.234 119.679 119.914 -0.002 0.000 2.495 181 V HA 0.646 nan 4.120 nan 0.000 0.298 181 V C -1.436 174.615 176.094 -0.072 0.000 1.031 181 V CA -1.690 60.601 62.300 -0.015 0.000 0.871 181 V CB 2.215 34.026 31.823 -0.020 0.000 0.988 181 V HN 0.373 8.553 8.190 -0.017 0.000 0.432 182 N N 5.585 124.211 118.700 -0.122 0.000 2.262 182 N HA 0.696 nan 4.740 nan 0.000 0.295 182 N C -2.202 173.113 175.510 -0.326 0.000 1.161 182 N CA -0.694 52.174 53.050 -0.303 0.000 0.767 182 N CB 4.889 43.067 38.487 -0.514 0.000 1.499 182 N HN 0.726 8.950 8.380 -0.069 0.114 0.476 183 C N 0.425 119.461 119.300 -0.441 0.000 2.369 183 C HA 0.812 nan 4.460 nan 0.000 0.322 183 C C -1.589 173.126 174.990 -0.459 0.000 1.258 183 C CA -0.487 58.351 59.018 -0.299 0.000 1.487 183 C CB 0.987 28.653 27.740 -0.123 0.000 2.165 183 C HN 0.740 8.678 8.230 -0.487 0.000 0.483 184 F N 3.323 123.238 119.950 -0.059 0.000 2.508 184 F HA 0.836 nan 4.527 nan 0.000 0.325 184 F C -1.991 173.882 175.800 0.121 0.000 1.090 184 F CA -1.988 56.030 58.000 0.030 0.000 0.945 184 F CB 3.658 42.707 39.000 0.083 0.000 1.156 184 F HN 1.078 9.367 8.300 0.161 0.108 0.463 185 M N 1.523 121.278 119.600 0.257 0.000 2.383 185 M HA 0.730 nan 4.480 nan 0.000 0.325 185 M C -2.020 174.259 176.300 -0.036 0.000 1.092 185 M CA -1.660 53.708 55.300 0.113 0.000 0.961 185 M CB 3.859 36.477 32.600 0.030 0.000 1.672 185 M HN 0.844 9.272 8.290 0.229 0.000 0.438 186 L N 5.781 126.797 121.223 -0.345 0.000 2.410 186 L HA 0.210 nan 4.340 nan 0.000 0.273 186 L C -1.634 175.046 176.870 -0.316 0.000 1.144 186 L CA 0.294 54.703 54.840 -0.718 0.000 0.863 186 L CB 0.646 42.085 42.059 -1.032 0.000 1.140 186 L HN 0.632 8.724 8.230 -0.229 0.000 0.463 187 D N 7.855 128.106 120.400 -0.248 0.000 2.396 187 D HA 0.313 nan 4.640 nan 0.000 0.225 187 D C -1.300 174.918 176.300 -0.137 0.000 1.121 187 D CA -3.277 50.642 54.000 -0.135 0.000 0.853 187 D CB 1.678 42.432 40.800 -0.077 0.000 1.043 187 D HN 0.366 8.568 8.370 -0.280 0.000 0.500 188 P HA -0.070 nan 4.420 nan 0.000 0.221 188 P C -0.357 176.904 177.300 -0.064 0.000 1.150 188 P CA 1.199 64.243 63.100 -0.093 0.000 0.800 188 P CB 0.129 31.786 31.700 -0.072 0.000 0.787 189 A N -1.290 121.499 122.820 -0.053 0.000 1.908 189 A HA -0.181 nan 4.320 nan 0.000 0.218 189 A C 1.076 178.639 177.584 -0.035 0.000 1.181 189 A CA 2.236 54.250 52.037 -0.037 0.000 0.627 189 A CB 0.058 19.041 19.000 -0.029 0.000 0.818 189 A HN -0.092 8.124 8.150 -0.055 -0.099 0.445 190 I N -8.036 112.509 120.570 -0.041 0.000 4.082 190 I HA 0.301 nan 4.170 nan 0.000 0.337 190 I C 0.576 176.670 176.117 -0.039 0.000 1.352 190 I CA -0.891 60.390 61.300 -0.031 0.000 1.097 190 I CB 0.845 38.833 38.000 -0.019 0.000 1.048 190 I HN -0.564 7.777 8.210 -0.052 -0.163 0.393 191 G N 0.863 109.624 108.800 -0.065 0.000 2.221 191 G HA2 -0.484 nan 3.960 nan 0.000 0.265 191 G HA3 -0.484 nan 3.960 nan 0.000 0.265 191 G C -1.585 173.281 174.900 -0.056 0.000 1.041 191 G CA 0.726 45.785 45.100 -0.069 0.000 0.807 191 G HN 0.053 8.192 8.290 -0.080 0.103 0.502 192 E N -1.435 118.716 120.200 -0.081 0.000 2.256 192 E HA 0.417 nan 4.350 nan 0.000 0.267 192 E C -1.740 174.814 176.600 -0.077 0.000 0.892 192 E CA -2.517 53.874 56.400 -0.015 0.000 0.775 192 E CB 4.268 33.979 29.700 0.018 0.000 1.207 192 E HN -0.810 7.469 8.360 -0.110 0.015 0.420 193 F N 1.032 120.963 119.950 -0.031 0.000 2.411 193 F HA 0.410 nan 4.527 nan 0.000 0.355 193 F C -0.488 175.355 175.800 0.071 0.000 1.117 193 F CA 0.133 58.128 58.000 -0.008 0.000 1.139 193 F CB 0.853 39.787 39.000 -0.110 0.000 1.120 193 F HN 0.422 8.927 8.300 0.342 0.000 0.493 194 I N 2.923 123.661 120.570 0.280 0.000 2.460 194 I HA 0.568 nan 4.170 nan 0.000 0.298 194 I C -1.447 174.883 176.117 0.355 0.000 0.989 194 I CA -2.682 58.784 61.300 0.276 0.000 1.173 194 I CB 1.495 39.566 38.000 0.119 0.000 1.338 194 I HN 0.924 9.144 8.210 0.191 0.105 0.456 195 L N 7.166 128.562 121.223 0.289 0.000 2.369 195 L HA 0.035 nan 4.340 nan 0.000 0.279 195 L C -1.112 175.661 176.870 -0.162 0.000 1.108 195 L CA 0.966 55.690 54.840 -0.193 0.000 0.852 195 L CB 0.094 41.996 42.059 -0.261 0.000 1.169 195 L HN -0.323 8.098 8.230 0.318 0.000 0.452 196 V N 1.616 121.396 119.914 -0.224 0.000 2.996 196 V HA 0.377 nan 4.120 nan 0.000 0.235 196 V C 0.275 176.278 176.094 -0.153 0.000 1.205 196 V CA 0.098 62.319 62.300 -0.132 0.000 1.225 196 V CB 0.914 32.695 31.823 -0.069 0.000 0.995 196 V HN 0.616 8.600 8.190 -0.343 0.000 0.484 197 D N 2.655 122.936 120.400 -0.198 0.000 2.233 197 D HA 0.279 nan 4.640 nan 0.000 0.240 197 D C -1.473 174.692 176.300 -0.226 0.000 1.074 197 D CA 0.003 53.906 54.000 -0.162 0.000 0.838 197 D CB 2.040 42.774 40.800 -0.109 0.000 1.124 197 D HN -0.260 7.961 8.370 -0.248 0.000 0.475 198 R N 1.862 122.265 120.500 -0.162 0.000 2.387 198 R HA 0.236 nan 4.340 nan 0.000 0.314 198 R C -1.031 175.212 176.300 -0.095 0.000 0.958 198 R CA -1.175 54.833 56.100 -0.155 0.000 0.846 198 R CB 1.437 31.679 30.300 -0.097 0.000 1.147 198 R HN 0.339 8.540 8.270 -0.115 0.000 0.447 199 N N 0.720 119.368 118.700 -0.088 0.000 2.671 199 N HA -0.441 nan 4.740 nan 0.000 0.261 199 N C 0.206 175.688 175.510 -0.047 0.000 1.053 199 N CA 0.191 53.214 53.050 -0.044 0.000 0.732 199 N CB -0.164 38.313 38.487 -0.016 0.000 0.887 199 N HN 0.355 8.661 8.380 -0.124 0.000 0.546 200 V N 0.681 120.560 119.914 -0.059 0.000 2.673 200 V HA -0.144 nan 4.120 nan 0.000 0.303 200 V C -0.696 175.374 176.094 -0.039 0.000 1.046 200 V CA 1.588 63.858 62.300 -0.051 0.000 1.126 200 V CB 0.367 32.156 31.823 -0.056 0.000 0.934 200 V HN 0.106 8.253 8.190 -0.072 0.000 0.487 201 K N 4.007 124.385 120.400 -0.037 0.000 2.443 201 K HA 0.358 nan 4.320 nan 0.000 0.252 201 K C -1.282 175.297 176.600 -0.035 0.000 0.933 201 K CA -1.578 54.689 56.287 -0.033 0.000 0.792 201 K CB 2.891 35.374 32.500 -0.029 0.000 1.185 201 K HN -0.133 8.095 8.250 -0.038 0.000 0.425 202 I N 4.183 124.733 120.570 -0.033 0.000 2.720 202 I HA 0.010 nan 4.170 nan 0.000 0.287 202 I C -1.149 174.945 176.117 -0.039 0.000 1.090 202 I CA -0.435 60.844 61.300 -0.035 0.000 1.384 202 I CB 1.611 39.597 38.000 -0.023 0.000 1.420 202 I HN 0.139 8.331 8.210 -0.029 0.000 0.575 203 K N 5.604 125.971 120.400 -0.055 0.000 2.295 203 K HA -0.003 nan 4.320 nan 0.000 0.270 203 K C 0.340 176.919 176.600 -0.035 0.000 1.011 203 K CA 0.329 56.579 56.287 -0.061 0.000 0.953 203 K CB 0.314 32.750 32.500 -0.107 0.000 0.956 203 K HN 0.307 8.518 8.250 -0.066 0.000 0.477 204 K N 0.525 120.910 120.400 -0.024 0.000 2.020 204 K HA -0.327 nan 4.320 nan 0.000 0.212 204 K C 0.633 177.244 176.600 0.019 0.000 1.050 204 K CA 3.041 59.327 56.287 -0.001 0.000 0.929 204 K CB 0.319 32.820 32.500 0.001 0.000 0.714 204 K HN 0.264 8.496 8.250 -0.030 0.000 0.443 205 K N -2.747 117.661 120.400 0.014 0.000 2.435 205 K HA 0.206 nan 4.320 nan 0.000 0.251 205 K C -1.640 174.951 176.600 -0.015 0.000 0.954 205 K CA -1.667 54.649 56.287 0.048 0.000 0.820 205 K CB 3.200 35.743 32.500 0.072 0.000 1.292 205 K HN -0.654 7.590 8.250 -0.011 0.000 0.436 206 G N 0.725 109.510 108.800 -0.025 0.000 2.608 206 G HA2 0.298 nan 3.960 nan 0.000 0.291 206 G HA3 0.298 nan 3.960 nan 0.000 0.291 206 G C -2.014 172.652 174.900 -0.390 0.000 1.425 206 G CA -0.585 44.405 45.100 -0.184 0.000 0.787 206 G HN -0.367 8.098 8.290 0.079 -0.128 0.484 207 S N -1.861 113.546 115.700 -0.488 0.000 2.660 207 S HA 0.008 nan 4.470 nan 0.000 0.227 207 S C -0.725 173.522 174.600 -0.587 0.000 0.948 207 S CA 0.784 58.489 58.200 -0.825 0.000 0.948 207 S CB 0.347 63.312 63.200 -0.391 0.000 0.779 207 S HN 0.284 8.378 8.310 -0.359 0.000 0.487 208 I N 0.665 121.126 120.570 -0.182 0.000 2.499 208 I HA 0.488 nan 4.170 nan 0.000 0.288 208 I C -2.301 173.992 176.117 0.294 0.000 1.048 208 I CA -0.946 60.390 61.300 0.060 0.000 1.062 208 I CB 2.543 40.589 38.000 0.077 0.000 1.238 208 I HN -0.656 7.478 8.210 -0.126 0.000 0.426 209 Y N 4.071 124.563 120.300 0.321 0.000 2.457 209 Y HA 0.667 nan 4.550 nan 0.000 0.333 209 Y C -2.316 173.706 175.900 0.204 0.000 1.119 209 Y CA -3.406 54.858 58.100 0.273 0.000 1.143 209 Y CB 2.052 40.666 38.460 0.257 0.000 1.230 209 Y HN 0.359 8.514 8.280 -0.209 0.000 0.469 210 S N 0.444 116.327 115.700 0.305 0.000 2.647 210 S HA 0.725 nan 4.470 nan 0.000 0.300 210 S C -2.188 172.536 174.600 0.207 0.000 1.129 210 S CA -1.569 56.805 58.200 0.291 0.000 1.029 210 S CB 1.713 65.168 63.200 0.425 0.000 1.007 210 S HN 0.097 8.520 8.310 0.320 0.079 0.484 211 I N 3.695 124.342 120.570 0.128 0.000 2.800 211 I HA 0.096 nan 4.170 nan 0.000 0.294 211 I C -2.739 172.921 176.117 -0.761 0.000 1.538 211 I CA -0.631 60.515 61.300 -0.257 0.000 1.010 211 I CB 4.316 42.194 38.000 -0.203 0.000 1.381 211 I HN -0.363 7.951 8.210 0.173 0.000 0.462 212 N N 6.458 124.448 118.700 -1.183 0.000 2.421 212 N HA -0.048 nan 4.740 nan 0.000 0.260 212 N C 0.770 176.059 175.510 -0.367 0.000 1.173 212 N CA -0.300 52.100 53.050 -1.084 0.000 0.960 212 N CB -0.641 37.370 38.487 -0.794 0.000 1.273 212 N HN 0.432 8.263 8.380 -0.916 0.000 0.497 213 E N 6.851 126.904 120.200 -0.246 0.000 2.472 213 E HA -0.233 nan 4.350 nan 0.000 0.200 213 E C 1.677 178.168 176.600 -0.183 0.000 1.046 213 E CA 1.771 58.154 56.400 -0.030 0.000 0.871 213 E CB -0.207 29.501 29.700 0.014 0.000 0.806 213 E HN -0.087 8.081 8.360 -0.319 0.000 0.533 214 G N -0.664 107.919 108.800 -0.361 0.000 2.479 214 G HA2 -0.214 nan 3.960 nan 0.000 0.220 214 G HA3 -0.214 nan 3.960 nan 0.000 0.220 214 G C 0.760 175.380 174.900 -0.466 0.000 1.115 214 G CA 1.526 46.374 45.100 -0.420 0.000 0.757 214 G HN -0.340 7.885 8.290 -0.418 -0.186 0.560 215 Y N -0.388 119.688 120.300 -0.374 0.000 2.537 215 Y HA 0.070 nan 4.550 nan 0.000 0.303 215 Y C 0.590 175.740 175.900 -1.251 0.000 1.176 215 Y CA -2.929 54.792 58.100 -0.632 0.000 1.273 215 Y CB -2.191 35.973 38.460 -0.494 0.000 1.110 215 Y HN -0.553 7.372 8.280 -0.529 0.038 0.518 216 A N 1.262 123.629 122.820 -0.755 0.000 1.917 216 A HA -0.341 nan 4.320 nan 0.000 0.219 216 A C 0.894 178.214 177.584 -0.441 0.000 1.182 216 A CA 3.305 54.960 52.037 -0.635 0.000 0.633 216 A CB -0.850 18.028 19.000 -0.203 0.000 0.819 216 A HN -0.200 7.573 8.150 -0.461 0.100 0.448 217 K N -3.912 116.315 120.400 -0.289 0.000 2.432 217 K HA -0.123 nan 4.320 nan 0.000 0.196 217 K C 1.000 177.512 176.600 -0.147 0.000 1.038 217 K CA 2.246 58.437 56.287 -0.160 0.000 0.986 217 K CB -0.481 31.963 32.500 -0.093 0.000 0.782 217 K HN -0.022 8.070 8.250 -0.260 0.003 0.485 218 E N -1.699 118.354 120.200 -0.245 0.000 2.190 218 E HA -0.096 nan 4.350 nan 0.000 0.191 218 E C 0.593 177.180 176.600 -0.022 0.000 0.978 218 E CA 0.409 56.723 56.400 -0.143 0.000 0.839 218 E CB 0.492 30.099 29.700 -0.155 0.000 0.787 218 E HN -0.299 7.631 8.360 -0.404 0.187 0.473 219 F N 0.572 120.522 119.950 -0.000 0.000 2.626 219 F HA -0.205 nan 4.527 nan 0.000 0.354 219 F C 0.949 176.731 175.800 -0.029 0.000 1.168 219 F CA -0.139 57.849 58.000 -0.020 0.000 1.368 219 F CB 0.128 39.110 39.000 -0.031 0.000 1.092 219 F HN -0.605 7.389 8.300 -0.510 0.000 0.612 220 D N 1.352 121.857 120.400 0.176 0.000 2.313 220 D HA 0.300 nan 4.640 nan 0.000 0.247 220 D C -1.074 175.198 176.300 -0.047 0.000 1.094 220 D CA -1.728 52.305 54.000 0.054 0.000 0.925 220 D CB -0.251 40.581 40.800 0.053 0.000 1.188 220 D HN 0.065 8.547 8.370 0.187 0.000 0.430 221 P HA -0.302 nan 4.420 nan 0.000 0.216 221 P C 0.256 177.286 177.300 -0.449 0.000 1.150 221 P CA 2.667 65.671 63.100 -0.161 0.000 0.843 221 P CB -0.011 31.660 31.700 -0.048 0.000 0.787 222 A N -2.406 119.965 122.820 -0.748 0.000 1.892 222 A HA -0.300 nan 4.320 nan 0.000 0.218 222 A C 2.289 179.529 177.584 -0.574 0.000 1.188 222 A CA 3.153 54.596 52.037 -0.990 0.000 0.631 222 A CB -0.923 17.154 19.000 -1.539 0.000 0.822 222 A HN -0.194 7.579 8.150 -0.586 0.025 0.447 223 I N -3.057 117.255 120.570 -0.429 0.000 2.163 223 I HA -0.392 nan 4.170 nan 0.000 0.240 223 I C 1.905 177.921 176.117 -0.168 0.000 1.081 223 I CA 3.253 64.377 61.300 -0.293 0.000 1.353 223 I CB -1.036 36.746 38.000 -0.363 0.000 1.054 223 I HN -0.351 7.765 8.210 -0.409 -0.152 0.407 224 T N 0.615 115.110 114.554 -0.099 0.000 3.007 224 T HA -0.267 nan 4.350 nan 0.000 0.270 224 T C 2.086 176.778 174.700 -0.015 0.000 1.107 224 T CA 4.361 66.464 62.100 0.006 0.000 1.118 224 T CB -0.762 68.165 68.868 0.098 0.000 0.889 224 T HN -0.445 7.730 8.240 -0.107 0.000 0.506 225 E N 2.206 122.385 120.200 -0.035 0.000 2.033 225 E HA -0.258 nan 4.350 nan 0.000 0.189 225 E C 1.152 177.723 176.600 -0.048 0.000 0.979 225 E CA 3.297 59.695 56.400 -0.004 0.000 0.802 225 E CB 0.041 29.793 29.700 0.087 0.000 0.763 225 E HN -0.195 8.084 8.360 -0.088 0.028 0.449 226 Y N 0.938 121.137 120.300 -0.168 0.000 2.151 226 Y HA -0.439 nan 4.550 nan 0.000 0.284 226 Y C 2.167 177.923 175.900 -0.240 0.000 1.166 226 Y CA 3.652 61.635 58.100 -0.195 0.000 1.163 226 Y CB 0.081 38.409 38.460 -0.220 0.000 0.974 226 Y HN -0.594 7.624 8.280 0.013 0.070 0.511 227 I N -2.869 117.602 120.570 -0.163 0.000 2.151 227 I HA -0.693 nan 4.170 nan 0.000 0.243 227 I C 1.979 177.920 176.117 -0.294 0.000 1.080 227 I CA 3.608 64.720 61.300 -0.314 0.000 1.339 227 I CB -0.599 37.280 38.000 -0.202 0.000 1.039 227 I HN 0.258 8.418 8.210 -0.065 0.010 0.409 228 Q N -0.841 118.872 119.800 -0.144 0.000 2.002 228 Q HA -0.372 nan 4.340 nan 0.000 0.204 228 Q C 1.941 177.890 176.000 -0.084 0.000 0.988 228 Q CA 3.057 58.841 55.803 -0.032 0.000 0.843 228 Q CB -0.462 28.272 28.738 -0.006 0.000 0.908 228 Q HN -0.650 7.555 8.270 -0.109 0.000 0.420 229 R N -2.914 117.465 120.500 -0.202 0.000 2.226 229 R HA -0.353 nan 4.340 nan 0.000 0.246 229 R C 1.116 177.209 176.300 -0.344 0.000 1.161 229 R CA 2.527 58.471 56.100 -0.260 0.000 0.997 229 R CB -0.250 29.836 30.300 -0.356 0.000 0.870 229 R HN -0.218 7.923 8.270 -0.215 0.000 0.465 230 K N -3.836 116.296 120.400 -0.448 0.000 2.308 230 K HA 0.067 nan 4.320 nan 0.000 0.197 230 K C 1.586 178.092 176.600 -0.157 0.000 1.049 230 K CA 1.231 57.251 56.287 -0.445 0.000 0.991 230 K CB 0.178 32.294 32.500 -0.640 0.000 0.836 230 K HN -0.505 7.297 8.250 -0.471 0.165 0.500 231 K N -0.614 119.698 120.400 -0.147 0.000 2.044 231 K HA -0.110 nan 4.320 nan 0.000 0.204 231 K C 1.129 177.604 176.600 -0.209 0.000 1.045 231 K CA 2.982 59.178 56.287 -0.151 0.000 0.951 231 K CB 0.740 33.113 32.500 -0.212 0.000 0.738 231 K HN -0.589 7.448 8.250 -0.185 0.102 0.443 232 F N -1.078 118.836 119.950 -0.060 0.000 2.318 232 F HA 0.240 nan 4.527 nan 0.000 0.356 232 F C -2.276 173.482 175.800 -0.070 0.000 1.109 232 F CA -2.624 55.348 58.000 -0.047 0.000 1.234 232 F CB -0.218 38.754 39.000 -0.047 0.000 1.545 232 F HN -0.300 8.093 8.300 0.155 0.000 0.534 233 P HA 0.209 nan 4.420 nan 0.000 0.275 233 P C -1.317 175.995 177.300 0.020 0.000 1.276 233 P CA -1.742 61.363 63.100 0.007 0.000 0.782 233 P CB -0.227 31.479 31.700 0.010 0.000 0.851 234 P HA -0.256 nan 4.420 nan 0.000 0.218 234 P C 0.071 177.371 177.300 -0.000 0.000 1.150 234 P CA 2.267 65.363 63.100 -0.007 0.000 0.841 234 P CB 0.000 31.684 31.700 -0.028 0.000 0.784 235 D N -1.004 119.397 120.400 0.001 0.000 2.504 235 D HA 0.094 nan 4.640 nan 0.000 0.243 235 D C -0.573 175.738 176.300 0.018 0.000 1.203 235 D CA -0.439 53.566 54.000 0.008 0.000 0.847 235 D CB -1.502 39.303 40.800 0.008 0.000 0.973 235 D HN 0.067 8.406 8.370 -0.005 0.029 0.490 236 N N -1.940 116.774 118.700 0.024 0.000 2.708 236 N HA -0.355 nan 4.740 nan 0.000 0.251 236 N C -0.775 174.755 175.510 0.034 0.000 1.017 236 N CA 0.927 53.996 53.050 0.031 0.000 0.742 236 N CB -0.320 38.181 38.487 0.024 0.000 0.943 236 N HN -0.083 8.211 8.380 0.023 0.100 0.539 237 S N -1.025 114.699 115.700 0.040 0.000 2.719 237 S HA 0.191 nan 4.470 nan 0.000 0.285 237 S C -0.876 173.758 174.600 0.057 0.000 1.137 237 S CA -0.748 57.481 58.200 0.048 0.000 1.012 237 S CB 1.580 64.815 63.200 0.059 0.000 1.134 237 S HN -0.425 7.895 8.310 0.039 0.014 0.544 238 A N 0.437 123.297 122.820 0.067 0.000 2.409 238 A HA 0.338 nan 4.320 nan 0.000 0.262 238 A C -2.261 175.398 177.584 0.127 0.000 1.113 238 A CA -1.343 50.736 52.037 0.071 0.000 0.790 238 A CB -0.827 18.205 19.000 0.052 0.000 1.046 238 A HN 0.256 8.446 8.150 0.066 0.000 0.496 239 P HA 0.074 nan 4.420 nan 0.000 0.272 239 P C -1.777 175.711 177.300 0.313 0.000 1.230 239 P CA -0.254 62.951 63.100 0.175 0.000 0.788 239 P CB 0.557 32.296 31.700 0.065 0.000 0.949 240 Y N -0.134 120.227 120.300 0.100 0.000 2.314 240 Y HA -0.044 nan 4.550 nan 0.000 0.334 240 Y C 0.914 176.878 175.900 0.106 0.000 1.266 240 Y CA 0.199 58.391 58.100 0.152 0.000 1.391 240 Y CB 0.991 39.645 38.460 0.324 0.000 1.306 240 Y HN 0.174 8.723 8.280 0.448 0.000 0.558 241 G N -0.223 108.623 108.800 0.076 0.000 2.476 241 G HA2 0.166 nan 3.960 nan 0.000 0.286 241 G HA3 0.166 nan 3.960 nan 0.000 0.286 241 G C -2.524 172.141 174.900 -0.391 0.000 1.177 241 G CA -0.832 44.224 45.100 -0.073 0.000 0.870 241 G HN 0.648 8.943 8.290 0.007 0.000 0.528 242 A N 1.613 124.196 122.820 -0.394 0.000 2.305 242 A HA 0.862 nan 4.320 nan 0.000 0.322 242 A C -1.146 176.292 177.584 -0.243 0.000 1.187 242 A CA -0.427 51.261 52.037 -0.582 0.000 0.825 242 A CB 1.391 20.248 19.000 -0.238 0.000 1.164 242 A HN 0.163 8.200 8.150 -0.189 0.000 0.498 243 R N 1.616 122.018 120.500 -0.164 0.000 2.668 243 R HA 0.286 nan 4.340 nan 0.000 0.272 243 R C -2.586 173.827 176.300 0.188 0.000 1.019 243 R CA -1.403 54.704 56.100 0.011 0.000 0.894 243 R CB 4.452 34.758 30.300 0.010 0.000 1.228 243 R HN 0.112 8.238 8.270 -0.240 0.000 0.460 244 Y N 0.475 120.795 120.300 0.034 0.000 2.266 244 Y HA -0.068 nan 4.550 nan 0.000 0.321 244 Y C -1.185 174.765 175.900 0.082 0.000 1.194 244 Y CA -0.010 58.145 58.100 0.092 0.000 1.430 244 Y CB 0.195 38.698 38.460 0.071 0.000 1.240 244 Y HN -0.306 8.075 8.280 0.168 0.000 0.420 245 V N 5.145 125.029 119.914 -0.051 0.000 2.515 245 V HA -0.097 nan 4.120 nan 0.000 0.250 245 V C 0.373 176.395 176.094 -0.119 0.000 1.058 245 V CA 2.092 64.360 62.300 -0.053 0.000 1.064 245 V CB 0.175 31.965 31.823 -0.055 0.000 0.675 245 V HN 0.645 9.147 8.190 -0.046 -0.339 0.461 246 G N -1.968 106.603 108.800 -0.382 0.000 2.140 246 G HA2 -0.331 nan 3.960 nan 0.000 0.211 246 G HA3 -0.331 nan 3.960 nan 0.000 0.211 246 G C -1.013 173.837 174.900 -0.083 0.000 1.013 246 G CA -0.066 44.883 45.100 -0.252 0.000 0.705 246 G HN -0.401 7.741 8.290 -0.629 -0.229 0.508 247 S N -1.030 114.597 115.700 -0.122 0.000 2.680 247 S HA 0.325 nan 4.470 nan 0.000 0.262 247 S C -0.487 174.032 174.600 -0.135 0.000 1.138 247 S CA -1.182 56.979 58.200 -0.065 0.000 1.072 247 S CB 0.639 63.813 63.200 -0.042 0.000 1.097 247 S HN -0.832 7.509 8.310 -0.204 -0.154 0.468 248 M N 8.075 127.603 119.600 -0.120 0.000 2.106 248 M HA -0.384 nan 4.480 nan 0.000 0.259 248 M C 0.520 176.593 176.300 -0.377 0.000 1.068 248 M CA 4.239 59.379 55.300 -0.267 0.000 1.100 248 M CB 0.116 32.623 32.600 -0.156 0.000 1.351 248 M HN 0.520 8.783 8.290 -0.044 0.000 0.404 249 V N -2.369 117.380 119.914 -0.275 0.000 2.343 249 V HA -0.452 nan 4.120 nan 0.000 0.247 249 V C 1.576 177.511 176.094 -0.266 0.000 1.051 249 V CA 4.053 66.142 62.300 -0.352 0.000 1.036 249 V CB -1.578 30.107 31.823 -0.230 0.000 0.654 249 V HN -0.377 7.860 8.190 -0.179 -0.155 0.451 250 A N -0.870 121.856 122.820 -0.157 0.000 1.902 250 A HA -0.375 nan 4.320 nan 0.000 0.217 250 A C 1.977 179.505 177.584 -0.093 0.000 1.181 250 A CA 3.368 55.359 52.037 -0.077 0.000 0.623 250 A CB -0.959 18.008 19.000 -0.055 0.000 0.818 250 A HN -0.303 7.761 8.150 -0.142 0.000 0.443 251 D N -1.316 118.964 120.400 -0.201 0.000 2.123 251 D HA -0.189 nan 4.640 nan 0.000 0.200 251 D C 2.445 178.582 176.300 -0.272 0.000 0.976 251 D CA 3.580 57.459 54.000 -0.201 0.000 0.831 251 D CB -0.091 40.549 40.800 -0.266 0.000 0.974 251 D HN -0.610 7.607 8.370 -0.255 0.000 0.469 252 V N 0.263 119.909 119.914 -0.446 0.000 2.358 252 V HA -0.358 nan 4.120 nan 0.000 0.246 252 V C 1.739 177.713 176.094 -0.200 0.000 1.047 252 V CA 4.732 66.809 62.300 -0.372 0.000 1.035 252 V CB -0.638 30.894 31.823 -0.485 0.000 0.658 252 V HN 0.213 8.091 8.190 -0.521 0.000 0.452 253 H N 0.164 119.105 119.070 -0.214 0.000 2.387 253 H HA -0.312 nan 4.556 nan 0.000 0.299 253 H C 1.816 177.150 175.328 0.010 0.000 1.090 253 H CA 4.042 60.077 56.048 -0.022 0.000 1.332 253 H CB 0.208 29.999 29.762 0.048 0.000 1.386 253 H HN -0.012 8.173 8.280 -0.158 0.000 0.516 254 R N -1.334 119.129 120.500 -0.061 0.000 2.070 254 R HA -0.386 nan 4.340 nan 0.000 0.233 254 R C 2.111 178.402 176.300 -0.014 0.000 1.137 254 R CA 4.177 60.259 56.100 -0.030 0.000 0.945 254 R CB -0.030 30.276 30.300 0.011 0.000 0.845 254 R HN -0.019 8.246 8.270 -0.008 0.000 0.430 255 T N 2.125 116.677 114.554 -0.003 0.000 2.699 255 T HA -0.288 nan 4.350 nan 0.000 0.268 255 T C 2.574 177.268 174.700 -0.010 0.000 1.036 255 T CA 4.536 66.656 62.100 0.035 0.000 1.147 255 T CB -0.598 68.305 68.868 0.058 0.000 0.862 255 T HN -0.005 8.223 8.240 -0.020 0.000 0.446 256 L N 0.557 121.737 121.223 -0.072 0.000 2.056 256 L HA -0.218 nan 4.340 nan 0.000 0.207 256 L C 1.212 178.021 176.870 -0.102 0.000 1.078 256 L CA 3.200 57.991 54.840 -0.082 0.000 0.749 256 L CB 0.124 42.130 42.059 -0.087 0.000 0.901 256 L HN -0.054 8.113 8.230 -0.104 0.000 0.433 257 V N -6.857 112.964 119.914 -0.155 0.000 2.535 257 V HA -0.108 nan 4.120 nan 0.000 0.246 257 V C 1.252 177.369 176.094 0.040 0.000 1.045 257 V CA 2.463 64.713 62.300 -0.084 0.000 1.058 257 V CB -0.337 31.413 31.823 -0.121 0.000 0.689 257 V HN -0.335 7.634 8.190 -0.228 0.084 0.461 258 Y N 0.937 121.186 120.300 -0.084 0.000 2.442 258 Y HA 0.239 nan 4.550 nan 0.000 0.250 258 Y C -0.678 175.195 175.900 -0.046 0.000 1.113 258 Y CA 0.371 58.437 58.100 -0.057 0.000 1.273 258 Y CB 2.372 40.802 38.460 -0.050 0.000 1.138 258 Y HN 0.133 8.483 8.280 0.117 0.000 0.522 259 G N -2.791 105.989 108.800 -0.033 0.000 2.730 259 G HA2 -0.402 nan 3.960 nan 0.000 0.686 259 G HA3 -0.402 nan 3.960 nan 0.000 0.686 259 G C -1.220 173.684 174.900 0.008 0.000 1.343 259 G CA -0.324 44.739 45.100 -0.060 0.000 0.826 259 G HN -0.696 7.609 8.290 0.025 0.000 0.582 260 G N -1.026 107.804 108.800 0.051 0.000 2.250 260 G HA2 -0.108 nan 3.960 nan 0.000 0.252 260 G HA3 -0.108 nan 3.960 nan 0.000 0.252 260 G C -2.885 172.124 174.900 0.182 0.000 1.325 260 G CA -0.295 44.883 45.100 0.130 0.000 1.091 260 G HN 0.282 8.602 8.290 0.050 0.000 0.476 261 I N -0.530 120.185 120.570 0.242 0.000 2.913 261 I HA 0.958 nan 4.170 nan 0.000 0.302 261 I C -2.835 173.458 176.117 0.292 0.000 1.246 261 I CA -2.521 58.919 61.300 0.232 0.000 1.010 261 I CB 3.924 42.053 38.000 0.214 0.000 1.259 261 I HN 0.300 8.670 8.210 0.266 0.000 0.434 262 F N 7.219 127.235 119.950 0.110 0.000 2.565 262 F HA 0.711 nan 4.527 nan 0.000 0.313 262 F C -2.665 173.200 175.800 0.108 0.000 1.091 262 F CA -1.777 56.301 58.000 0.129 0.000 0.915 262 F CB 4.519 43.577 39.000 0.095 0.000 1.208 262 F HN 0.366 8.842 8.300 0.293 0.000 0.453 263 M N 4.616 123.770 119.600 -0.744 0.000 2.324 263 M HA 0.407 nan 4.480 nan 0.000 0.288 263 M C -2.563 173.354 176.300 -0.638 0.000 1.097 263 M CA -0.459 54.535 55.300 -0.509 0.000 0.928 263 M CB 4.293 36.708 32.600 -0.310 0.000 1.648 263 M HN 0.487 8.194 8.290 -0.973 0.000 0.460 264 Y N 4.202 124.300 120.300 -0.336 0.000 2.705 264 Y HA 0.476 nan 4.550 nan 0.000 0.355 264 Y C -3.120 172.751 175.900 -0.049 0.000 1.039 264 Y CA -3.045 54.992 58.100 -0.104 0.000 1.233 264 Y CB 2.011 40.514 38.460 0.073 0.000 1.103 264 Y HN 0.916 9.170 8.280 -0.045 0.000 0.624 265 P HA 0.066 nan 4.420 nan 0.000 0.276 265 P C -1.931 175.463 177.300 0.156 0.000 1.252 265 P CA -0.924 62.205 63.100 0.048 0.000 0.802 265 P CB 1.142 32.782 31.700 -0.101 0.000 1.035 266 A N 0.453 123.338 122.820 0.108 0.000 2.386 266 A HA 0.070 nan 4.320 nan 0.000 0.248 266 A C -1.452 176.194 177.584 0.105 0.000 1.082 266 A CA 0.000 52.096 52.037 0.099 0.000 0.789 266 A CB 0.863 19.896 19.000 0.055 0.000 1.025 266 A HN 0.252 8.445 8.150 0.073 0.000 0.490 267 N N 0.551 119.290 118.700 0.064 0.000 3.316 267 N HA 0.200 nan 4.740 nan 0.000 0.300 267 N C -0.437 175.067 175.510 -0.010 0.000 1.567 267 N CA -0.657 52.416 53.050 0.039 0.000 0.821 267 N CB 1.597 40.065 38.487 -0.032 0.000 1.748 267 N HN -0.066 8.228 8.380 0.042 0.111 0.603 268 K N -1.418 118.964 120.400 -0.030 0.000 2.228 268 K HA -0.133 nan 4.320 nan 0.000 0.202 268 K C 1.029 177.611 176.600 -0.031 0.000 1.051 268 K CA 1.978 58.252 56.287 -0.022 0.000 0.960 268 K CB 0.335 32.825 32.500 -0.017 0.000 0.743 268 K HN 0.086 8.311 8.250 -0.041 0.000 0.458 269 K N -1.940 118.422 120.400 -0.063 0.000 2.288 269 K HA -0.122 nan 4.320 nan 0.000 0.201 269 K C -0.283 176.293 176.600 -0.040 0.000 1.048 269 K CA 1.612 57.868 56.287 -0.051 0.000 0.956 269 K CB 0.674 33.126 32.500 -0.079 0.000 0.746 269 K HN -0.361 8.148 8.250 -0.103 -0.321 0.461 270 S N -0.860 114.813 115.700 -0.045 0.000 2.413 270 S HA 0.401 nan 4.470 nan 0.000 0.170 270 S C -1.804 172.795 174.600 -0.001 0.000 1.294 270 S CA -2.632 55.557 58.200 -0.019 0.000 1.201 270 S CB 0.739 63.930 63.200 -0.014 0.000 1.328 270 S HN -0.709 7.558 8.310 -0.061 0.007 0.418 271 P HA -0.133 nan 4.420 nan 0.000 0.225 271 P C -0.127 177.177 177.300 0.007 0.000 1.148 271 P CA 1.621 64.726 63.100 0.009 0.000 0.779 271 P CB -0.121 31.583 31.700 0.006 0.000 0.780 272 K N -3.829 116.570 120.400 -0.001 0.000 2.372 272 K HA 0.068 nan 4.320 nan 0.000 0.200 272 K C 0.029 176.621 176.600 -0.014 0.000 1.022 272 K CA -0.738 55.544 56.287 -0.008 0.000 1.125 272 K CB -0.016 32.477 32.500 -0.012 0.000 0.855 272 K HN -0.364 7.842 8.250 -0.005 0.041 0.524 273 G N -0.482 108.316 108.800 -0.002 0.000 2.707 273 G HA2 -0.332 nan 3.960 nan 0.000 0.686 273 G HA3 -0.332 nan 3.960 nan 0.000 0.686 273 G C -1.855 172.991 174.900 -0.091 0.000 1.315 273 G CA -0.201 44.891 45.100 -0.013 0.000 0.832 273 G HN -0.535 7.687 8.290 0.012 0.074 0.573 274 K N 0.059 120.310 120.400 -0.248 0.000 2.286 274 K HA 0.093 nan 4.320 nan 0.000 0.203 274 K C 0.595 177.035 176.600 -0.267 0.000 1.078 274 K CA 0.213 56.306 56.287 -0.325 0.000 0.957 274 K CB 1.707 33.808 32.500 -0.665 0.000 1.018 274 K HN 0.035 8.097 8.250 -0.313 0.000 0.484 275 L N 1.380 122.418 121.223 -0.308 0.000 2.500 275 L HA -0.073 nan 4.340 nan 0.000 0.272 275 L C -0.647 176.140 176.870 -0.138 0.000 1.149 275 L CA -0.047 54.690 54.840 -0.171 0.000 0.897 275 L CB -0.462 41.538 42.059 -0.097 0.000 1.178 275 L HN -0.114 7.881 8.230 -0.392 0.000 0.473 276 R N 4.041 124.448 120.500 -0.155 0.000 2.679 276 R HA -0.096 nan 4.340 nan 0.000 0.268 276 R C 0.441 176.549 176.300 -0.321 0.000 1.044 276 R CA 0.342 56.291 56.100 -0.252 0.000 1.105 276 R CB -0.263 29.810 30.300 -0.379 0.000 0.989 276 R HN 0.244 8.751 8.270 -0.116 -0.307 0.447 277 L N 4.294 125.346 121.223 -0.285 0.000 1.993 277 L HA -0.093 nan 4.340 nan 0.000 0.206 277 L C 1.011 177.740 176.870 -0.235 0.000 1.074 277 L CA 3.518 58.240 54.840 -0.195 0.000 0.746 277 L CB 0.280 42.275 42.059 -0.106 0.000 0.896 277 L HN 0.717 8.685 8.230 -0.259 0.106 0.435 278 L N -3.427 117.618 121.223 -0.297 0.000 2.083 278 L HA -0.357 nan 4.340 nan 0.000 0.209 278 L C 0.721 177.520 176.870 -0.117 0.000 1.083 278 L CA 2.942 57.698 54.840 -0.139 0.000 0.752 278 L CB 0.140 42.203 42.059 0.007 0.000 0.899 278 L HN -0.171 7.856 8.230 -0.337 0.000 0.433 279 Y N -11.438 108.876 120.300 0.024 0.000 2.500 279 Y HA 0.118 nan 4.550 nan 0.000 0.246 279 Y C -0.388 175.517 175.900 0.008 0.000 1.146 279 Y CA -1.675 56.438 58.100 0.021 0.000 1.230 279 Y CB 0.137 38.627 38.460 0.049 0.000 1.214 279 Y HN -0.561 7.030 8.280 -1.120 0.018 0.526 280 E N -0.246 119.887 120.200 -0.111 0.000 2.520 280 E HA 0.078 nan 4.350 nan 0.000 0.201 280 E C 1.301 177.860 176.600 -0.070 0.000 0.894 280 E CA 1.346 57.717 56.400 -0.048 0.000 1.161 280 E CB 1.547 31.218 29.700 -0.048 0.000 1.137 280 E HN -0.477 7.711 8.360 -0.287 0.000 0.510 281 C N 0.603 119.851 119.300 -0.088 0.000 2.489 281 C HA -0.168 nan 4.460 nan 0.000 0.279 281 C C 1.687 176.660 174.990 -0.030 0.000 1.266 281 C CA 4.819 63.811 59.018 -0.044 0.000 1.707 281 C CB -0.815 26.902 27.740 -0.039 0.000 2.059 281 C HN 0.448 8.595 8.230 -0.138 0.000 0.481 282 N N -0.159 118.516 118.700 -0.041 0.000 2.104 282 N HA -0.166 nan 4.740 nan 0.000 0.190 282 N C -1.164 174.329 175.510 -0.028 0.000 1.024 282 N CA 4.703 57.742 53.050 -0.018 0.000 0.853 282 N CB -1.564 36.911 38.487 -0.021 0.000 1.008 282 N HN -0.001 8.338 8.380 -0.068 0.000 0.424 283 P HA -0.244 nan 4.420 nan 0.000 0.211 283 P C 1.340 178.641 177.300 0.001 0.000 1.179 283 P CA 2.882 65.924 63.100 -0.096 0.000 0.910 283 P CB -0.178 31.424 31.700 -0.163 0.000 0.785 284 M N -3.276 116.311 119.600 -0.021 0.000 2.082 284 M HA -0.418 nan 4.480 nan 0.000 0.258 284 M C 2.253 178.574 176.300 0.035 0.000 1.069 284 M CA 1.894 57.187 55.300 -0.012 0.000 1.102 284 M CB -1.596 30.953 32.600 -0.084 0.000 1.336 284 M HN -0.823 7.435 8.290 -0.053 0.000 0.404 285 A N -0.779 122.066 122.820 0.041 0.000 1.865 285 A HA -0.339 nan 4.320 nan 0.000 0.217 285 A C 1.721 179.357 177.584 0.088 0.000 1.191 285 A CA 3.189 55.260 52.037 0.055 0.000 0.623 285 A CB -1.159 17.873 19.000 0.054 0.000 0.826 285 A HN 0.391 8.544 8.150 0.024 0.011 0.444 286 Y N -0.883 119.402 120.300 -0.025 0.000 2.165 286 Y HA -0.525 nan 4.550 nan 0.000 0.286 286 Y C 2.071 177.964 175.900 -0.012 0.000 1.155 286 Y CA 4.327 62.414 58.100 -0.021 0.000 1.164 286 Y CB 0.232 38.665 38.460 -0.044 0.000 0.978 286 Y HN -0.112 8.289 8.280 0.202 0.000 0.513 287 V N -0.189 119.830 119.914 0.175 0.000 2.343 287 V HA -0.539 nan 4.120 nan 0.000 0.247 287 V C 2.359 178.461 176.094 0.013 0.000 1.051 287 V CA 4.356 66.719 62.300 0.105 0.000 1.036 287 V CB -1.006 30.913 31.823 0.160 0.000 0.654 287 V HN 0.063 8.292 8.190 0.206 0.085 0.451 288 M N -1.366 118.243 119.600 0.015 0.000 2.067 288 M HA -0.404 nan 4.480 nan 0.000 0.260 288 M C 2.427 178.706 176.300 -0.035 0.000 1.069 288 M CA 2.841 58.139 55.300 -0.003 0.000 1.117 288 M CB -1.078 31.528 32.600 0.010 0.000 1.334 288 M HN 0.229 8.440 8.290 0.040 0.103 0.407 289 E N -0.676 119.488 120.200 -0.059 0.000 2.110 289 E HA -0.329 nan 4.350 nan 0.000 0.193 289 E C 3.047 179.572 176.600 -0.124 0.000 0.988 289 E CA 3.017 59.368 56.400 -0.083 0.000 0.804 289 E CB -0.284 29.362 29.700 -0.090 0.000 0.745 289 E HN 0.035 8.367 8.360 -0.047 0.000 0.458 290 K N -2.113 118.169 120.400 -0.196 0.000 2.362 290 K HA -0.168 nan 4.320 nan 0.000 0.200 290 K C 0.614 177.153 176.600 -0.101 0.000 1.046 290 K CA 1.508 57.678 56.287 -0.196 0.000 0.952 290 K CB -0.374 31.966 32.500 -0.266 0.000 0.753 290 K HN -0.075 8.036 8.250 -0.232 0.000 0.466 291 A N -5.410 117.368 122.820 -0.070 0.000 2.348 291 A HA 0.279 nan 4.320 nan 0.000 0.224 291 A C -0.378 177.183 177.584 -0.039 0.000 1.227 291 A CA -0.431 51.579 52.037 -0.045 0.000 0.885 291 A CB 0.679 19.660 19.000 -0.032 0.000 0.933 291 A HN -0.547 7.409 8.150 -0.069 0.152 0.506 292 G N -3.247 105.527 108.800 -0.043 0.000 2.131 292 G HA2 -0.301 nan 3.960 nan 0.000 0.201 292 G HA3 -0.301 nan 3.960 nan 0.000 0.201 292 G C -0.621 174.267 174.900 -0.019 0.000 1.000 292 G CA -0.261 44.820 45.100 -0.031 0.000 0.680 292 G HN -0.079 7.976 8.290 -0.056 0.201 0.514 293 G N -1.689 107.100 108.800 -0.018 0.000 2.568 293 G HA2 0.712 nan 3.960 nan 0.000 0.293 293 G HA3 0.712 nan 3.960 nan 0.000 0.293 293 G C -1.837 173.061 174.900 -0.003 0.000 1.347 293 G CA -1.897 43.202 45.100 -0.003 0.000 1.039 293 G HN -0.204 7.972 8.290 -0.026 0.098 0.523 294 L N -2.211 119.017 121.223 0.007 0.000 2.283 294 L HA 0.465 nan 4.340 nan 0.000 0.259 294 L C -2.189 174.689 176.870 0.013 0.000 1.027 294 L CA -1.191 53.652 54.840 0.004 0.000 0.828 294 L CB 4.505 46.566 42.059 0.003 0.000 1.380 294 L HN 0.308 8.548 8.230 0.016 0.000 0.425 295 A N -1.964 120.862 122.820 0.009 0.000 2.497 295 A HA 0.578 nan 4.320 nan 0.000 0.280 295 A C -2.185 175.398 177.584 -0.001 0.000 1.065 295 A CA -0.098 51.949 52.037 0.016 0.000 0.781 295 A CB 2.306 21.323 19.000 0.029 0.000 1.289 295 A HN 0.273 8.424 8.150 0.002 0.000 0.415 296 T N 4.389 118.933 114.554 -0.017 0.000 2.901 296 T HA 0.678 nan 4.350 nan 0.000 0.293 296 T C -0.212 174.448 174.700 -0.067 0.000 1.084 296 T CA -1.980 60.091 62.100 -0.048 0.000 1.008 296 T CB 3.296 72.122 68.868 -0.069 0.000 1.170 296 T HN -0.057 8.176 8.240 -0.011 0.000 0.509 297 T N 0.406 114.900 114.554 -0.099 0.000 3.107 297 T HA 0.406 nan 4.350 nan 0.000 0.249 297 T C 1.140 175.689 174.700 -0.252 0.000 1.096 297 T CA -1.365 60.663 62.100 -0.121 0.000 1.012 297 T CB 0.286 69.098 68.868 -0.093 0.000 0.977 297 T HN 0.689 8.768 8.240 -0.093 0.105 0.527 298 G N 1.220 109.816 108.800 -0.340 0.000 2.258 298 G HA2 -0.301 nan 3.960 nan 0.000 0.233 298 G HA3 -0.301 nan 3.960 nan 0.000 0.233 298 G C -0.151 174.381 174.900 -0.613 0.000 1.006 298 G CA 1.136 45.791 45.100 -0.742 0.000 0.620 298 G HN -0.234 7.818 8.290 -0.229 0.101 0.511 299 K N -0.555 119.632 120.400 -0.354 0.000 2.425 299 K HA 0.106 nan 4.320 nan 0.000 0.201 299 K C -0.870 175.655 176.600 -0.125 0.000 1.128 299 K CA 0.344 56.503 56.287 -0.213 0.000 1.000 299 K CB 1.774 34.180 32.500 -0.157 0.000 0.961 299 K HN -0.385 7.579 8.250 -0.299 0.106 0.555 300 E N -2.982 117.153 120.200 -0.110 0.000 2.416 300 E HA 0.211 nan 4.350 nan 0.000 0.280 300 E C -2.619 173.950 176.600 -0.052 0.000 1.055 300 E CA -1.624 54.737 56.400 -0.064 0.000 0.825 300 E CB 3.165 32.839 29.700 -0.044 0.000 1.312 300 E HN -0.395 7.886 8.360 -0.132 0.000 0.452 301 A N -0.982 121.820 122.820 -0.029 0.000 2.498 301 A HA -0.008 nan 4.320 nan 0.000 0.239 301 A C 0.421 178.001 177.584 -0.007 0.000 1.068 301 A CA 0.647 52.675 52.037 -0.015 0.000 0.766 301 A CB 0.361 19.361 19.000 -0.000 0.000 1.003 301 A HN 0.427 8.563 8.150 -0.023 0.000 0.497 302 V N 1.090 121.005 119.914 0.002 0.000 2.379 302 V HA -0.253 nan 4.120 nan 0.000 0.245 302 V C 1.964 178.074 176.094 0.027 0.000 1.044 302 V CA 4.045 66.350 62.300 0.008 0.000 1.036 302 V CB -0.108 31.723 31.823 0.013 0.000 0.664 302 V HN 0.111 8.203 8.190 0.002 0.099 0.453 303 L N -2.421 118.828 121.223 0.044 0.000 2.275 303 L HA -0.290 nan 4.340 nan 0.000 0.215 303 L C 0.834 177.745 176.870 0.068 0.000 1.119 303 L CA 2.685 57.570 54.840 0.075 0.000 0.790 303 L CB -0.734 41.386 42.059 0.101 0.000 0.919 303 L HN 0.014 8.267 8.230 0.038 0.000 0.443 304 D N -2.497 117.928 120.400 0.041 0.000 2.340 304 D HA -0.054 nan 4.640 nan 0.000 0.220 304 D C 0.029 176.344 176.300 0.024 0.000 1.039 304 D CA 1.059 55.079 54.000 0.033 0.000 0.866 304 D CB -0.068 40.743 40.800 0.018 0.000 0.913 304 D HN -0.759 7.477 8.370 0.029 0.151 0.523 305 I N 0.720 121.303 120.570 0.022 0.000 2.529 305 I HA -0.188 nan 4.170 nan 0.000 0.284 305 I C -0.856 175.272 176.117 0.019 0.000 1.082 305 I CA 0.805 62.112 61.300 0.012 0.000 1.406 305 I CB 0.900 38.902 38.000 0.003 0.000 1.405 305 I HN -0.619 7.449 8.210 0.026 0.158 0.548 306 V N 7.108 127.026 119.914 0.007 0.000 2.368 306 V HA 0.115 nan 4.120 nan 0.000 0.266 306 V C -1.555 174.537 176.094 -0.003 0.000 1.045 306 V CA -3.339 58.961 62.300 0.001 0.000 0.899 306 V CB -0.491 31.329 31.823 -0.005 0.000 1.006 306 V HN 0.187 8.378 8.190 0.002 0.000 0.470 307 P HA 0.143 nan 4.420 nan 0.000 0.275 307 P C -0.977 176.316 177.300 -0.011 0.000 1.227 307 P CA -0.620 62.478 63.100 -0.003 0.000 0.781 307 P CB 1.018 32.723 31.700 0.008 0.000 0.906 308 T N -3.141 111.407 114.554 -0.009 0.000 3.034 308 T HA 0.011 nan 4.350 nan 0.000 0.248 308 T C 0.056 174.750 174.700 -0.010 0.000 1.040 308 T CA -0.293 61.801 62.100 -0.010 0.000 1.107 308 T CB 0.877 69.741 68.868 -0.007 0.000 0.932 308 T HN 0.414 9.025 8.240 -0.007 -0.375 0.474 309 D N 1.810 122.207 120.400 -0.005 0.000 2.646 309 D HA 0.293 nan 4.640 nan 0.000 0.245 309 D C 0.595 176.890 176.300 -0.008 0.000 1.099 309 D CA -1.265 52.733 54.000 -0.003 0.000 0.849 309 D CB 3.173 43.985 40.800 0.021 0.000 1.448 309 D HN -0.446 8.219 8.370 -0.002 -0.297 0.489 310 I N 0.815 121.354 120.570 -0.051 0.000 3.083 310 I HA -0.125 nan 4.170 nan 0.000 0.273 310 I C -0.677 175.446 176.117 0.010 0.000 1.297 310 I CA 1.857 63.119 61.300 -0.063 0.000 1.452 310 I CB -0.020 37.887 38.000 -0.154 0.000 1.078 310 I HN 0.369 8.536 8.210 -0.073 0.000 0.484 311 H N -2.830 116.286 119.070 0.076 0.000 2.592 311 H HA 0.293 nan 4.556 nan 0.000 0.279 311 H C -0.508 174.818 175.328 -0.003 0.000 1.089 311 H CA -1.089 55.016 56.048 0.095 0.000 1.150 311 H CB -0.661 29.168 29.762 0.112 0.000 1.575 311 H HN -0.461 8.087 8.280 0.077 -0.221 0.547 312 Q N 0.265 120.100 119.800 0.059 0.000 2.394 312 Q HA -0.022 nan 4.340 nan 0.000 0.248 312 Q C -1.265 174.706 176.000 -0.049 0.000 0.992 312 Q CA -0.233 55.575 55.803 0.007 0.000 0.888 312 Q CB 0.907 29.644 28.738 -0.002 0.000 1.257 312 Q HN -0.477 7.766 8.270 0.042 0.053 0.462 313 R N 1.387 121.859 120.500 -0.047 0.000 2.691 313 R HA 0.771 nan 4.340 nan 0.000 0.259 313 R C -1.021 175.245 176.300 -0.056 0.000 1.048 313 R CA -1.237 54.820 56.100 -0.072 0.000 1.086 313 R CB 2.905 33.164 30.300 -0.067 0.000 1.166 313 R HN 0.161 8.414 8.270 -0.028 0.000 0.526 314 A N -0.884 121.901 122.820 -0.060 0.000 2.515 314 A HA 0.538 nan 4.320 nan 0.000 0.298 314 A C -3.533 174.039 177.584 -0.020 0.000 1.059 314 A CA -2.686 49.328 52.037 -0.037 0.000 0.698 314 A CB 2.004 20.984 19.000 -0.034 0.000 1.289 314 A HN 0.444 8.548 8.150 -0.077 0.000 0.404 315 P HA 0.077 nan 4.420 nan 0.000 0.269 315 P C -1.667 175.652 177.300 0.032 0.000 1.209 315 P CA 0.262 63.376 63.100 0.025 0.000 0.776 315 P CB 0.430 32.126 31.700 -0.006 0.000 0.876 316 I N 2.789 123.405 120.570 0.077 0.000 2.610 316 I HA 0.314 nan 4.170 nan 0.000 0.289 316 I C -2.285 173.888 176.117 0.093 0.000 1.163 316 I CA -0.611 60.745 61.300 0.093 0.000 1.044 316 I CB 4.284 42.374 38.000 0.150 0.000 1.251 316 I HN 0.322 8.603 8.210 0.118 0.000 0.424 317 I N 9.461 130.063 120.570 0.053 0.000 2.420 317 I HA 0.628 nan 4.170 nan 0.000 0.282 317 I C -2.117 174.044 176.117 0.073 0.000 1.019 317 I CA -0.989 60.327 61.300 0.028 0.000 1.130 317 I CB 1.324 39.301 38.000 -0.038 0.000 1.262 317 I HN 0.148 8.378 8.210 0.033 0.000 0.454 318 L N 2.854 124.168 121.223 0.152 0.000 2.333 318 L HA 1.027 nan 4.340 nan 0.000 0.263 318 L C -1.620 175.323 176.870 0.122 0.000 1.014 318 L CA -2.166 52.744 54.840 0.116 0.000 0.820 318 L CB 2.941 45.068 42.059 0.113 0.000 1.352 318 L HN 0.518 8.889 8.230 0.234 0.000 0.421 319 G N -2.150 106.697 108.800 0.078 0.000 2.356 319 G HA2 -0.003 nan 3.960 nan 0.000 0.288 319 G HA3 -0.003 nan 3.960 nan 0.000 0.288 319 G C -1.992 172.941 174.900 0.055 0.000 1.302 319 G CA 0.383 45.531 45.100 0.081 0.000 0.887 319 G HN 0.237 8.559 8.290 0.054 0.000 0.521 320 S N 2.277 118.013 115.700 0.059 0.000 2.626 320 S HA -0.089 nan 4.470 nan 0.000 0.303 320 S C -0.513 174.117 174.600 0.050 0.000 1.256 320 S CA -0.000 58.226 58.200 0.043 0.000 1.069 320 S CB -0.387 62.842 63.200 0.047 0.000 0.807 320 S HN -0.105 8.249 8.310 0.073 0.000 0.500 321 P HA -0.271 nan 4.420 nan 0.000 0.211 321 P C 1.527 178.856 177.300 0.048 0.000 1.181 321 P CA 2.679 65.798 63.100 0.032 0.000 0.929 321 P CB 0.168 31.880 31.700 0.019 0.000 0.789 322 E N -1.429 118.806 120.200 0.057 0.000 2.147 322 E HA -0.449 nan 4.350 nan 0.000 0.199 322 E C 2.461 179.127 176.600 0.110 0.000 1.005 322 E CA 3.190 59.635 56.400 0.075 0.000 0.810 322 E CB -0.510 29.235 29.700 0.075 0.000 0.736 322 E HN -0.243 8.147 8.360 0.049 0.000 0.460 323 D N -0.360 120.124 120.400 0.141 0.000 2.103 323 D HA -0.189 nan 4.640 nan 0.000 0.199 323 D C 2.359 178.712 176.300 0.088 0.000 0.978 323 D CA 3.801 57.923 54.000 0.203 0.000 0.829 323 D CB -0.357 40.608 40.800 0.275 0.000 0.981 323 D HN -0.593 7.826 8.370 0.125 0.026 0.464 324 V N 0.139 120.073 119.914 0.033 0.000 2.490 324 V HA -0.411 nan 4.120 nan 0.000 0.250 324 V C 2.152 178.231 176.094 -0.024 0.000 1.061 324 V CA 4.081 66.360 62.300 -0.036 0.000 1.064 324 V CB -1.121 30.699 31.823 -0.005 0.000 0.670 324 V HN -0.101 8.125 8.190 0.060 0.000 0.461 325 T N 2.150 116.719 114.554 0.025 0.000 2.737 325 T HA -0.352 nan 4.350 nan 0.000 0.265 325 T C 1.295 176.034 174.700 0.066 0.000 1.038 325 T CA 5.137 67.262 62.100 0.042 0.000 1.144 325 T CB -0.559 68.337 68.868 0.047 0.000 0.866 325 T HN 0.266 8.522 8.240 0.038 0.006 0.434 326 E N 2.127 122.391 120.200 0.108 0.000 2.130 326 E HA -0.390 nan 4.350 nan 0.000 0.196 326 E C 1.995 178.709 176.600 0.190 0.000 0.998 326 E CA 3.121 59.629 56.400 0.179 0.000 0.806 326 E CB -0.031 29.846 29.700 0.295 0.000 0.738 326 E HN -0.037 8.195 8.360 0.112 0.196 0.459 327 L N -0.069 121.163 121.223 0.015 0.000 2.005 327 L HA -0.247 nan 4.340 nan 0.000 0.207 327 L C 1.641 178.545 176.870 0.056 0.000 1.072 327 L CA 2.958 57.700 54.840 -0.163 0.000 0.744 327 L CB -0.193 41.559 42.059 -0.512 0.000 0.895 327 L HN 0.065 8.192 8.230 -0.040 0.079 0.433 328 L N -2.334 118.944 121.223 0.091 0.000 2.189 328 L HA -0.576 nan 4.340 nan 0.000 0.214 328 L C 2.240 179.201 176.870 0.151 0.000 1.097 328 L CA 3.270 58.202 54.840 0.152 0.000 0.764 328 L CB -0.561 41.534 42.059 0.060 0.000 0.900 328 L HN 0.236 8.307 8.230 0.031 0.178 0.436 329 E N -0.458 119.806 120.200 0.106 0.000 2.028 329 E HA -0.349 nan 4.350 nan 0.000 0.190 329 E C 2.598 179.261 176.600 0.105 0.000 0.984 329 E CA 3.020 59.476 56.400 0.094 0.000 0.800 329 E CB -0.092 29.654 29.700 0.076 0.000 0.758 329 E HN 0.026 8.414 8.360 0.093 0.029 0.448 330 I N -0.230 120.395 120.570 0.093 0.000 2.300 330 I HA -0.565 nan 4.170 nan 0.000 0.252 330 I C 2.277 178.392 176.117 -0.003 0.000 1.119 330 I CA 3.736 65.081 61.300 0.075 0.000 1.384 330 I CB -0.257 37.758 38.000 0.027 0.000 1.062 330 I HN -0.605 7.665 8.210 0.099 0.000 0.426 331 Y N -1.777 118.531 120.300 0.015 0.000 2.109 331 Y HA -0.417 nan 4.550 nan 0.000 0.285 331 Y C 2.033 177.959 175.900 0.043 0.000 1.131 331 Y CA 3.766 61.858 58.100 -0.013 0.000 1.121 331 Y CB 0.208 38.644 38.460 -0.040 0.000 0.987 331 Y HN -0.195 8.042 8.280 0.136 0.124 0.495 332 Q N -3.188 116.735 119.800 0.204 0.000 2.242 332 Q HA 0.061 nan 4.340 nan 0.000 0.246 332 Q C 0.555 176.616 176.000 0.103 0.000 0.883 332 Q CA 0.525 56.411 55.803 0.138 0.000 0.984 332 Q CB -0.538 28.260 28.738 0.099 0.000 1.096 332 Q HN -0.287 8.102 8.270 0.197 0.000 0.452 333 K N 0.065 120.535 120.400 0.117 0.000 2.352 333 K HA -0.031 nan 4.320 nan 0.000 0.194 333 K C 0.044 176.683 176.600 0.065 0.000 1.038 333 K CA 0.808 57.139 56.287 0.072 0.000 1.023 333 K CB 0.959 33.500 32.500 0.068 0.000 0.840 333 K HN 0.212 8.341 8.250 0.145 0.209 0.519 334 H N -1.600 117.469 119.070 -0.003 0.000 2.487 334 H HA -0.032 nan 4.556 nan 0.000 0.290 334 H C -1.506 173.835 175.328 0.023 0.000 1.081 334 H CA -0.162 55.880 56.048 -0.008 0.000 1.116 334 H CB 0.676 30.408 29.762 -0.049 0.000 1.560 334 H HN -0.495 7.773 8.280 0.241 0.156 0.548 335 A N 0.000 122.897 122.820 0.129 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.093 52.037 0.094 0.000 0.836 335 A CB 0.000 19.060 19.000 0.100 0.000 0.831 335 A HN 0.000 8.066 8.150 0.107 0.148 0.486