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 3e6i_1_A DATA FIRST_RESID 31 DATA SEQUENCE KLPPGPFPLP IIGNLFQLEL KNIPKSFTRL AQRFGPVFTL YVGSQRMVVM DATA SEQUENCE HGYKAVKEAL LDYKDEFSGR GDLPAFHAHR DRGIIFNNGP TWKDIRRFSL DATA SEQUENCE TTLRNYGXGK QGNESRIQRE AHFLLEALRK TQGQPFDPTF LIGCAPCNVI DATA SEQUENCE ADILFRKHFD YNDEKFLRLM YLFNENFHLL STPWLQLYNN FPSFLHYLPG DATA SEQUENCE SHRKVIKNVA EVKEYVSERV KEHHQSLDPN CPRDLTDCLL VEMEKEKHSA DATA SEQUENCE ERLYTMDGIT VTVADLFFAG TETTSTTLRY GLLILMKYPE IEEKLHEEID DATA SEQUENCE RVIGPSRIPA IKDRQEMPYM DAVVHEIQRF ITLVPSNLPH EATRDTIFRG DATA SEQUENCE YLIPKGTVVV PTLDSVLYDN QEFPDPEKFK PEHFLNENGK FKYSDYFKPF DATA SEQUENCE STGKRVCAGE GLARMELFLL LCAILQHFNL KPLVDPKDID LSPIHIGFGC DATA SEQUENCE IPPRYKLCVI PRS 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.716 176.600 0.194 0.000 0.988 31 K CA 0.000 56.376 56.287 0.149 0.000 0.838 31 K CB 0.000 32.599 32.500 0.165 0.000 1.064 32 L N 4.035 125.320 121.223 0.102 0.000 2.467 32 L HA 0.322 5.159 4.340 0.828 0.000 0.270 32 L C -1.597 175.170 176.870 -0.171 0.000 1.205 32 L CA -1.667 53.177 54.840 0.008 0.000 0.828 32 L CB 0.207 42.254 42.059 -0.020 0.000 1.101 32 L HN 0.410 nan 8.230 nan 0.000 0.479 33 P HA -0.000 nan 4.420 nan 0.000 0.267 33 P C -2.379 174.634 177.300 -0.478 0.000 1.201 33 P CA -0.652 61.896 63.100 -0.919 0.000 0.775 33 P CB -0.219 31.117 31.700 -0.607 0.000 0.854 34 P HA 0.269 nan 4.420 nan 0.000 0.272 34 P C -0.100 176.935 177.300 -0.441 0.000 1.230 34 P CA 0.333 63.285 63.100 -0.246 0.000 0.788 34 P CB 0.692 32.365 31.700 -0.045 0.000 0.949 35 G N 0.311 108.639 108.800 -0.787 0.000 2.399 35 G HA2 0.437 4.894 3.960 0.828 0.000 0.293 35 G HA3 0.437 4.894 3.960 0.828 0.000 0.293 35 G C -3.325 170.851 174.900 -1.206 0.000 1.427 35 G CA -0.882 43.487 45.100 -1.218 0.000 0.798 35 G HN 0.371 nan 8.290 nan 0.000 0.511 36 P HA 0.418 nan 4.420 nan 0.000 0.275 36 P C -0.737 176.452 177.300 -0.185 0.000 1.228 36 P CA -0.289 62.571 63.100 -0.401 0.000 0.786 36 P CB 0.557 32.198 31.700 -0.099 0.000 0.927 37 F N 3.521 123.487 119.950 0.027 0.000 2.533 37 F HA 0.182 5.207 4.527 0.829 0.000 0.378 37 F C -1.114 174.703 175.800 0.028 0.000 1.070 37 F CA -1.782 56.230 58.000 0.020 0.000 1.172 37 F CB -0.861 38.151 39.000 0.020 0.000 1.085 37 F HN 0.212 nan 8.300 nan 0.000 0.552 38 P HA 0.274 nan 4.420 nan 0.000 0.276 38 P C -0.636 176.701 177.300 0.062 0.000 1.244 38 P CA -0.330 62.826 63.100 0.093 0.000 0.801 38 P CB 1.444 33.094 31.700 -0.085 0.000 1.006 39 L N 2.063 123.336 121.223 0.082 0.000 2.352 39 L HA 0.439 5.276 4.340 0.828 0.000 0.269 39 L C -2.120 174.774 176.870 0.039 0.000 1.034 39 L CA -2.541 52.342 54.840 0.072 0.000 0.806 39 L CB 1.095 43.233 42.059 0.132 0.000 1.244 39 L HN 0.174 nan 8.230 nan 0.000 0.447 40 P HA 0.127 nan 4.420 nan 0.000 0.264 40 P C 0.576 177.906 177.300 0.050 0.000 1.183 40 P CA 0.344 63.459 63.100 0.024 0.000 0.763 40 P CB 0.568 32.281 31.700 0.022 0.000 0.807 41 I N 0.946 121.555 120.570 0.065 0.000 4.381 41 I HA -0.379 4.288 4.170 0.828 0.000 0.070 41 I C 1.472 177.692 176.117 0.173 0.000 0.586 41 I CA 2.052 63.415 61.300 0.105 0.000 1.055 41 I CB -1.201 36.834 38.000 0.058 0.000 0.943 41 I HN 0.461 nan 8.210 nan 0.000 0.171 42 I N -1.094 119.563 120.570 0.144 0.000 3.728 42 I HA 0.465 5.132 4.170 0.828 0.000 0.307 42 I C 1.741 177.990 176.117 0.220 0.000 1.276 42 I CA 0.523 61.959 61.300 0.227 0.000 1.285 42 I CB -0.288 37.739 38.000 0.046 0.000 1.038 42 I HN 0.580 nan 8.210 nan 0.000 0.445 43 G N 3.090 111.978 108.800 0.148 0.000 2.685 43 G HA2 -0.437 4.020 3.960 0.828 0.000 0.329 43 G HA3 -0.437 4.020 3.960 0.828 0.000 0.329 43 G C 0.369 175.376 174.900 0.177 0.000 1.271 43 G CA 1.078 46.264 45.100 0.144 0.000 1.003 43 G HN 0.616 nan 8.290 nan 0.000 0.549 44 N N 0.702 119.524 118.700 0.203 0.000 2.322 44 N HA 0.340 5.577 4.740 0.828 0.000 0.216 44 N C 1.644 177.252 175.510 0.164 0.000 1.144 44 N CA -0.271 52.893 53.050 0.189 0.000 0.830 44 N CB 0.208 38.804 38.487 0.182 0.000 1.034 44 N HN 0.337 nan 8.380 nan 0.000 0.484 45 L N -0.240 121.061 121.223 0.130 0.000 2.265 45 L HA -0.008 4.829 4.340 0.828 0.000 0.215 45 L C 0.997 177.827 176.870 -0.067 0.000 1.117 45 L CA 1.556 56.408 54.840 0.021 0.000 0.782 45 L CB -0.396 41.630 42.059 -0.055 0.000 0.914 45 L HN 0.219 nan 8.230 nan 0.000 0.441 46 F N -0.871 119.103 119.950 0.040 0.000 2.502 46 F HA -0.104 4.920 4.527 0.828 0.000 0.298 46 F C 2.189 178.004 175.800 0.025 0.000 1.111 46 F CA 0.657 58.672 58.000 0.025 0.000 1.445 46 F CB -0.223 38.792 39.000 0.025 0.000 1.081 46 F HN 0.200 nan 8.300 nan 0.000 0.558 47 Q N 0.140 120.061 119.800 0.201 0.000 2.444 47 Q HA 0.159 4.996 4.340 0.828 0.000 0.206 47 Q C 0.041 176.089 176.000 0.081 0.000 0.948 47 Q CA 0.570 56.450 55.803 0.129 0.000 0.946 47 Q CB 0.016 28.824 28.738 0.117 0.000 1.027 47 Q HN 0.339 nan 8.270 nan 0.000 0.513 48 L N 0.790 122.046 121.223 0.056 0.000 2.356 48 L HA 0.370 5.207 4.340 0.828 0.000 0.277 48 L C 0.143 176.995 176.870 -0.030 0.000 0.996 48 L CA -0.458 54.382 54.840 -0.002 0.000 0.822 48 L CB 2.247 44.303 42.059 -0.006 0.000 1.256 48 L HN -0.126 nan 8.230 nan 0.000 0.413 49 E N 2.828 122.998 120.200 -0.050 0.000 2.089 49 E HA 0.188 5.035 4.350 0.828 0.000 0.284 49 E C 0.526 177.083 176.600 -0.072 0.000 1.023 49 E CA -0.262 56.109 56.400 -0.048 0.000 0.819 49 E CB 1.196 30.873 29.700 -0.038 0.000 1.076 49 E HN 0.615 nan 8.360 nan 0.000 0.396 50 L N 4.234 125.423 121.223 -0.057 0.000 2.201 50 L HA -0.141 4.696 4.340 0.828 0.000 0.212 50 L C 2.120 178.965 176.870 -0.041 0.000 1.105 50 L CA 1.031 55.838 54.840 -0.055 0.000 0.775 50 L CB -0.119 41.917 42.059 -0.038 0.000 0.913 50 L HN 0.390 nan 8.230 nan 0.000 0.440 51 K N -0.418 119.968 120.400 -0.023 0.000 2.365 51 K HA -0.047 4.770 4.320 0.828 0.000 0.199 51 K C 0.427 177.009 176.600 -0.031 0.000 1.045 51 K CA 0.514 56.799 56.287 -0.004 0.000 0.962 51 K CB -0.016 32.494 32.500 0.016 0.000 0.759 51 K HN 0.106 nan 8.250 nan 0.000 0.469 52 N N 0.657 119.318 118.700 -0.065 0.000 2.732 52 N HA 0.075 5.312 4.740 0.828 0.000 0.235 52 N C 0.322 175.738 175.510 -0.156 0.000 1.466 52 N CA -0.047 52.947 53.050 -0.092 0.000 0.751 52 N CB 0.327 38.776 38.487 -0.065 0.000 1.317 52 N HN -0.164 nan 8.380 nan 0.000 0.525 53 I N 1.370 121.803 120.570 -0.229 0.000 2.179 53 I HA -0.061 4.606 4.170 0.828 0.000 0.242 53 I C -0.665 175.137 176.117 -0.525 0.000 1.088 53 I CA 0.792 61.821 61.300 -0.452 0.000 1.357 53 I CB -1.903 35.773 38.000 -0.540 0.000 1.051 53 I HN 0.293 nan 8.210 nan 0.000 0.409 54 P HA -0.211 nan 4.420 nan 0.000 0.217 54 P C 1.811 179.102 177.300 -0.014 0.000 1.151 54 P CA 1.720 64.757 63.100 -0.105 0.000 0.849 54 P CB -0.066 31.586 31.700 -0.080 0.000 0.787 55 K N -0.652 119.709 120.400 -0.064 0.000 2.103 55 K HA -0.054 4.763 4.320 0.828 0.000 0.204 55 K C 2.088 178.686 176.600 -0.004 0.000 1.052 55 K CA 1.351 57.626 56.287 -0.019 0.000 0.945 55 K CB -0.244 32.234 32.500 -0.036 0.000 0.722 55 K HN -0.021 nan 8.250 nan 0.000 0.443 56 S N 0.640 116.307 115.700 -0.055 0.000 2.356 56 S HA -0.107 4.860 4.470 0.828 0.000 0.223 56 S C 1.598 176.276 174.600 0.131 0.000 1.032 56 S CA 1.101 59.290 58.200 -0.019 0.000 1.005 56 S CB -0.360 62.790 63.200 -0.083 0.000 0.867 56 S HN 0.209 nan 8.310 nan 0.000 0.449 57 F N 2.332 122.332 119.950 0.083 0.000 2.065 57 F HA -0.153 4.868 4.527 0.825 0.000 0.298 57 F C 2.869 178.693 175.800 0.040 0.000 1.112 57 F CA 1.042 59.168 58.000 0.210 0.000 1.212 57 F CB -1.868 37.280 39.000 0.247 0.000 0.975 57 F HN 0.163 nan 8.300 nan 0.000 0.476 58 T N -0.178 114.488 114.554 0.187 0.000 2.720 58 T HA -0.213 4.634 4.350 0.828 0.000 0.268 58 T C 2.257 176.881 174.700 -0.127 0.000 1.037 58 T CA 1.349 63.402 62.100 -0.079 0.000 1.144 58 T CB -0.245 68.722 68.868 0.165 0.000 0.864 58 T HN 0.135 nan 8.240 nan 0.000 0.444 59 R N 0.387 120.858 120.500 -0.049 0.000 2.081 59 R HA -0.015 4.822 4.340 0.828 0.000 0.235 59 R C 2.382 178.587 176.300 -0.159 0.000 1.131 59 R CA 1.175 57.227 56.100 -0.080 0.000 0.960 59 R CB -0.450 29.823 30.300 -0.045 0.000 0.856 59 R HN 0.395 nan 8.270 nan 0.000 0.436 60 L N -0.245 120.853 121.223 -0.209 0.000 2.109 60 L HA -0.077 4.760 4.340 0.828 0.000 0.207 60 L C 2.633 179.189 176.870 -0.522 0.000 1.086 60 L CA 1.108 55.679 54.840 -0.448 0.000 0.760 60 L CB -0.434 41.128 42.059 -0.828 0.000 0.910 60 L HN 0.214 nan 8.230 nan 0.000 0.437 61 A N -0.405 122.207 122.820 -0.347 0.000 1.972 61 A HA -0.243 4.574 4.320 0.828 0.000 0.219 61 A C 2.308 179.822 177.584 -0.115 0.000 1.169 61 A CA 1.609 53.571 52.037 -0.124 0.000 0.635 61 A CB -0.532 18.297 19.000 -0.286 0.000 0.810 61 A HN 0.488 nan 8.150 nan 0.000 0.446 62 Q N 0.146 119.850 119.800 -0.160 0.000 2.124 62 Q HA -0.201 4.636 4.340 0.828 0.000 0.202 62 Q C 2.134 178.022 176.000 -0.188 0.000 0.977 62 Q CA 2.003 57.730 55.803 -0.127 0.000 0.850 62 Q CB -0.257 28.415 28.738 -0.111 0.000 0.901 62 Q HN 0.707 nan 8.270 nan 0.000 0.429 63 R N -1.586 118.727 120.500 -0.312 0.000 2.100 63 R HA 0.007 4.844 4.340 0.828 0.000 0.220 63 R C 0.833 176.694 176.300 -0.731 0.000 1.091 63 R CA 1.035 56.784 56.100 -0.584 0.000 0.986 63 R CB 0.250 30.070 30.300 -0.799 0.000 0.888 63 R HN 0.226 nan 8.270 nan 0.000 0.444 64 F N -1.017 118.830 119.950 -0.171 0.000 2.798 64 F HA 0.400 5.424 4.527 0.827 0.000 0.328 64 F C 0.725 176.516 175.800 -0.015 0.000 1.098 64 F CA 0.377 58.305 58.000 -0.120 0.000 1.172 64 F CB 1.370 40.252 39.000 -0.197 0.000 1.072 64 F HN 0.207 nan 8.300 nan 0.000 0.555 65 G N 1.663 110.543 108.800 0.133 0.000 2.698 65 G HA2 -0.190 4.268 3.960 0.828 0.000 0.225 65 G HA3 -0.190 4.268 3.960 0.828 0.000 0.225 65 G C -2.046 172.993 174.900 0.233 0.000 1.345 65 G CA -0.362 44.831 45.100 0.154 0.000 0.871 65 G HN -0.039 nan 8.290 nan 0.000 0.540 66 P HA 0.177 nan 4.420 nan 0.000 0.229 66 P C 0.409 177.796 177.300 0.145 0.000 1.160 66 P CA 1.261 64.484 63.100 0.204 0.000 0.777 66 P CB 0.203 32.003 31.700 0.167 0.000 0.814 67 V N 1.431 121.429 119.914 0.140 0.000 2.569 67 V HA 0.465 5.082 4.120 0.828 0.000 0.301 67 V C -0.514 175.566 176.094 -0.023 0.000 1.044 67 V CA -0.716 61.578 62.300 -0.010 0.000 0.874 67 V CB 1.421 33.341 31.823 0.161 0.000 1.002 67 V HN 0.034 nan 8.190 nan 0.000 0.424 68 F N 1.171 120.994 119.950 -0.212 0.000 2.626 68 F HA 0.888 5.913 4.527 0.830 0.000 0.311 68 F C -0.380 175.211 175.800 -0.348 0.000 1.088 68 F CA -0.839 56.991 58.000 -0.283 0.000 0.949 68 F CB 1.655 40.526 39.000 -0.216 0.000 1.322 68 F HN 0.250 nan 8.300 nan 0.000 0.461 69 T N 3.334 117.820 114.554 -0.114 0.000 2.867 69 T HA 0.709 5.556 4.350 0.828 0.000 0.282 69 T C -1.323 173.299 174.700 -0.130 0.000 1.000 69 T CA -0.384 61.576 62.100 -0.233 0.000 1.042 69 T CB 1.420 70.115 68.868 -0.288 0.000 0.973 69 T HN 0.516 nan 8.240 nan 0.000 0.465 70 L N 2.623 123.711 121.223 -0.225 0.000 2.409 70 L HA 0.519 5.357 4.340 0.828 0.000 0.262 70 L C -1.555 175.146 176.870 -0.282 0.000 0.992 70 L CA -0.946 53.836 54.840 -0.097 0.000 0.817 70 L CB 1.766 43.861 42.059 0.060 0.000 1.350 70 L HN 0.673 nan 8.230 nan 0.000 0.411 71 Y N 2.538 122.842 120.300 0.006 0.000 2.388 71 Y HA 0.541 5.589 4.550 0.830 0.000 0.328 71 Y C -0.028 175.870 175.900 -0.002 0.000 0.963 71 Y CA -0.778 57.316 58.100 -0.010 0.000 1.240 71 Y CB 1.934 40.393 38.460 -0.001 0.000 1.118 71 Y HN 0.239 nan 8.280 nan 0.000 0.484 72 V N 5.373 125.320 119.914 0.054 0.000 2.294 72 V HA 0.753 5.370 4.120 0.828 0.000 0.272 72 V C 0.498 176.447 176.094 -0.243 0.000 1.027 72 V CA 0.688 62.982 62.300 -0.011 0.000 0.823 72 V CB -0.011 31.813 31.823 0.002 0.000 1.030 72 V HN 1.039 nan 8.190 nan 0.000 0.457 73 G N 5.717 114.349 108.800 -0.279 0.000 2.527 73 G HA2 -0.327 4.130 3.960 0.828 0.000 0.268 73 G HA3 -0.327 4.130 3.960 0.828 0.000 0.268 73 G C 1.020 175.861 174.900 -0.098 0.000 1.175 73 G CA 0.813 45.607 45.100 -0.509 0.000 0.962 73 G HN 1.803 nan 8.290 nan 0.000 0.560 74 S N -0.398 115.245 115.700 -0.095 0.000 2.501 74 S HA 0.311 5.278 4.470 0.828 0.000 0.220 74 S C 1.036 175.678 174.600 0.069 0.000 0.997 74 S CA 1.546 59.763 58.200 0.030 0.000 0.919 74 S CB 0.299 63.523 63.200 0.039 0.000 0.778 74 S HN 0.927 nan 8.310 nan 0.000 0.523 75 Q N 2.774 122.558 119.800 -0.027 0.000 2.304 75 Q HA 0.334 5.171 4.340 0.828 0.000 0.260 75 Q C -0.265 175.705 176.000 -0.049 0.000 0.965 75 Q CA -0.109 55.671 55.803 -0.038 0.000 0.898 75 Q CB 0.720 29.397 28.738 -0.102 0.000 1.196 75 Q HN 0.470 nan 8.270 nan 0.000 0.402 76 R N 4.265 124.704 120.500 -0.101 0.000 2.297 76 R HA 0.530 5.367 4.340 0.828 0.000 0.308 76 R C -0.671 175.457 176.300 -0.287 0.000 1.029 76 R CA -0.210 55.695 56.100 -0.326 0.000 0.929 76 R CB 0.451 30.562 30.300 -0.315 0.000 1.046 76 R HN 0.836 nan 8.270 nan 0.000 0.461 77 M N 1.899 121.288 119.600 -0.351 0.000 2.518 77 M HA 0.501 5.478 4.480 0.828 0.000 0.300 77 M C -1.414 174.640 176.300 -0.410 0.000 1.175 77 M CA -1.196 53.909 55.300 -0.325 0.000 0.890 77 M CB 2.361 34.809 32.600 -0.253 0.000 1.710 77 M HN 0.160 nan 8.290 nan 0.000 0.453 78 V N 2.578 122.216 119.914 -0.460 0.000 2.417 78 V HA 0.536 5.153 4.120 0.828 0.000 0.291 78 V C -0.399 175.263 176.094 -0.719 0.000 1.024 78 V CA -0.722 61.240 62.300 -0.563 0.000 0.861 78 V CB 1.839 33.355 31.823 -0.512 0.000 0.985 78 V HN 0.746 nan 8.190 nan 0.000 0.436 79 V N 6.187 125.513 119.914 -0.981 0.000 2.394 79 V HA 0.483 5.100 4.120 0.828 0.000 0.282 79 V C -0.030 175.509 176.094 -0.925 0.000 1.031 79 V CA -0.492 61.121 62.300 -1.145 0.000 0.881 79 V CB 1.537 32.266 31.823 -1.825 0.000 0.982 79 V HN 0.821 nan 8.190 nan 0.000 0.451 80 M N 4.913 124.133 119.600 -0.633 0.000 2.238 80 M HA 0.468 5.446 4.480 0.828 0.000 0.350 80 M C -0.414 175.757 176.300 -0.214 0.000 1.138 80 M CA 0.094 55.166 55.300 -0.379 0.000 1.040 80 M CB 0.851 33.237 32.600 -0.356 0.000 1.639 80 M HN 0.634 nan 8.290 nan 0.000 0.451 81 H N 1.631 120.609 119.070 -0.154 0.000 2.744 81 H HA 0.658 5.714 4.556 0.835 0.000 0.339 81 H C -0.439 174.909 175.328 0.035 0.000 1.004 81 H CA 0.233 56.261 56.048 -0.033 0.000 1.257 81 H CB 1.377 31.181 29.762 0.071 0.000 1.552 81 H HN 0.830 nan 8.280 nan 0.000 0.522 82 G N 3.545 112.262 108.800 -0.138 0.000 2.712 82 G HA2 -0.281 4.176 3.960 0.828 0.000 0.686 82 G HA3 -0.281 4.176 3.960 0.828 0.000 0.686 82 G C 0.056 174.984 174.900 0.046 0.000 1.181 82 G CA 0.018 45.134 45.100 0.027 0.000 0.762 82 G HN 0.710 nan 8.290 nan 0.000 0.641 83 Y N 1.355 121.626 120.300 -0.049 0.000 2.102 83 Y HA -0.261 4.777 4.550 0.813 0.000 0.280 83 Y C 2.814 178.642 175.900 -0.120 0.000 1.178 83 Y CA 3.103 61.099 58.100 -0.173 0.000 1.146 83 Y CB -0.070 38.123 38.460 -0.445 0.000 0.968 83 Y HN 0.766 nan 8.280 nan 0.000 0.504 84 K N -0.022 120.370 120.400 -0.013 0.000 1.985 84 K HA -0.208 4.609 4.320 0.828 0.000 0.210 84 K C 2.312 178.875 176.600 -0.063 0.000 1.047 84 K CA 1.441 57.684 56.287 -0.073 0.000 0.932 84 K CB -0.558 31.985 32.500 0.072 0.000 0.716 84 K HN 0.408 nan 8.250 nan 0.000 0.439 85 A N 0.630 123.463 122.820 0.022 0.000 1.883 85 A HA -0.126 4.691 4.320 0.828 0.000 0.217 85 A C 2.274 179.864 177.584 0.011 0.000 1.186 85 A CA 1.855 53.950 52.037 0.096 0.000 0.624 85 A CB -0.756 18.314 19.000 0.118 0.000 0.822 85 A HN 0.208 nan 8.150 nan 0.000 0.444 86 V N 0.275 120.130 119.914 -0.099 0.000 2.343 86 V HA -0.257 4.360 4.120 0.828 0.000 0.247 86 V C 2.532 178.520 176.094 -0.177 0.000 1.051 86 V CA 2.314 64.512 62.300 -0.169 0.000 1.036 86 V CB -0.659 31.059 31.823 -0.174 0.000 0.654 86 V HN 0.625 nan 8.190 nan 0.000 0.451 87 K N 0.073 120.313 120.400 -0.267 0.000 2.026 87 K HA -0.218 4.600 4.320 0.828 0.000 0.208 87 K C 2.182 178.726 176.600 -0.094 0.000 1.048 87 K CA 1.874 57.981 56.287 -0.299 0.000 0.929 87 K CB -0.122 31.983 32.500 -0.657 0.000 0.713 87 K HN 0.579 nan 8.250 nan 0.000 0.439 88 E N 0.092 120.297 120.200 0.008 0.000 2.038 88 E HA -0.227 4.620 4.350 0.828 0.000 0.195 88 E C 2.017 178.835 176.600 0.362 0.000 1.000 88 E CA 1.308 57.837 56.400 0.215 0.000 0.803 88 E CB -0.213 29.677 29.700 0.317 0.000 0.750 88 E HN 0.408 nan 8.360 nan 0.000 0.448 89 A N 0.926 123.909 122.820 0.272 0.000 1.917 89 A HA -0.191 4.626 4.320 0.828 0.000 0.219 89 A C 2.075 179.790 177.584 0.219 0.000 1.182 89 A CA 1.343 53.492 52.037 0.187 0.000 0.633 89 A CB -0.345 18.484 19.000 -0.286 0.000 0.819 89 A HN 0.121 nan 8.150 nan 0.000 0.448 90 L N -1.501 119.745 121.223 0.039 0.000 2.375 90 L HA 0.220 5.057 4.340 0.828 0.000 0.215 90 L C 2.018 178.921 176.870 0.054 0.000 1.108 90 L CA 1.140 55.978 54.840 -0.003 0.000 0.830 90 L CB -0.298 41.706 42.059 -0.091 0.000 0.959 90 L HN 0.360 nan 8.230 nan 0.000 0.457 91 L N -2.028 119.232 121.223 0.063 0.000 2.685 91 L HA 0.121 4.958 4.340 0.828 0.000 0.235 91 L C 1.334 178.230 176.870 0.044 0.000 1.070 91 L CA 0.066 54.934 54.840 0.046 0.000 0.888 91 L CB 0.280 42.347 42.059 0.013 0.000 1.203 91 L HN 0.060 nan 8.230 nan 0.000 0.499 92 D N -0.534 119.920 120.400 0.091 0.000 2.277 92 D HA -0.025 5.112 4.640 0.828 0.000 0.209 92 D C 0.504 176.713 176.300 -0.151 0.000 0.970 92 D CA 1.092 55.090 54.000 -0.003 0.000 0.874 92 D CB 0.227 41.058 40.800 0.051 0.000 0.982 92 D HN 0.216 nan 8.370 nan 0.000 0.504 93 Y N 1.408 121.689 120.300 -0.031 0.000 2.839 93 Y HA 0.179 5.224 4.550 0.825 0.000 0.361 93 Y C 1.578 177.355 175.900 -0.206 0.000 1.008 93 Y CA -0.630 57.346 58.100 -0.206 0.000 1.534 93 Y CB 0.212 38.387 38.460 -0.475 0.000 1.395 93 Y HN -0.109 nan 8.280 nan 0.000 0.534 94 K N -0.982 119.424 120.400 0.010 0.000 2.032 94 K HA -0.201 4.616 4.320 0.828 0.000 0.209 94 K C 0.657 177.286 176.600 0.048 0.000 1.048 94 K CA 2.056 58.374 56.287 0.051 0.000 0.927 94 K CB -0.036 32.498 32.500 0.056 0.000 0.712 94 K HN 0.273 nan 8.250 nan 0.000 0.441 95 D N 0.851 121.252 120.400 0.002 0.000 2.289 95 D HA -0.052 5.085 4.640 0.828 0.000 0.207 95 D C 1.589 177.875 176.300 -0.024 0.000 0.966 95 D CA 0.833 54.845 54.000 0.020 0.000 0.868 95 D CB 0.193 41.001 40.800 0.013 0.000 0.943 95 D HN 0.348 nan 8.370 nan 0.000 0.514 96 E N -0.207 119.907 120.200 -0.144 0.000 2.107 96 E HA -0.074 4.773 4.350 0.828 0.000 0.191 96 E C 0.593 177.069 176.600 -0.206 0.000 0.982 96 E CA 0.735 56.969 56.400 -0.277 0.000 0.809 96 E CB 0.015 29.402 29.700 -0.521 0.000 0.756 96 E HN 0.205 nan 8.360 nan 0.000 0.459 97 F N -0.322 119.659 119.950 0.052 0.000 2.850 97 F HA 0.241 5.263 4.527 0.824 0.000 0.306 97 F C 1.023 176.879 175.800 0.094 0.000 1.162 97 F CA -0.562 57.447 58.000 0.015 0.000 1.327 97 F CB -0.055 38.896 39.000 -0.081 0.000 0.953 97 F HN -0.094 nan 8.300 nan 0.000 0.507 98 S N -1.550 114.247 115.700 0.163 0.000 2.575 98 S HA 0.299 5.266 4.470 0.828 0.000 0.215 98 S C 1.187 175.656 174.600 -0.219 0.000 0.966 98 S CA -0.058 58.167 58.200 0.042 0.000 0.911 98 S CB -0.334 62.929 63.200 0.105 0.000 0.780 98 S HN 0.226 nan 8.310 nan 0.000 0.514 99 G N 1.243 109.971 108.800 -0.120 0.000 2.667 99 G HA2 0.479 4.936 3.960 0.828 0.000 0.250 99 G HA3 0.479 4.936 3.960 0.828 0.000 0.250 99 G C -0.498 174.207 174.900 -0.325 0.000 1.212 99 G CA -0.807 44.167 45.100 -0.210 0.000 0.874 99 G HN 0.452 nan 8.290 nan 0.000 0.561 100 R N -0.337 119.980 120.500 -0.306 0.000 2.502 100 R HA 0.532 5.369 4.340 0.828 0.000 0.300 100 R C 0.333 176.544 176.300 -0.149 0.000 0.984 100 R CA -0.129 55.785 56.100 -0.311 0.000 0.882 100 R CB 0.974 31.056 30.300 -0.363 0.000 1.180 100 R HN 0.763 nan 8.270 nan 0.000 0.444 101 G N 2.305 111.034 108.800 -0.118 0.000 2.491 101 G HA2 0.076 4.533 3.960 0.828 0.000 0.242 101 G HA3 0.076 4.533 3.960 0.828 0.000 0.242 101 G C -0.648 174.257 174.900 0.008 0.000 1.266 101 G CA -0.331 44.737 45.100 -0.053 0.000 0.844 101 G HN 0.719 nan 8.290 nan 0.000 0.571 102 D N -0.135 120.281 120.400 0.027 0.000 2.414 102 D HA 0.172 5.309 4.640 0.828 0.000 0.242 102 D C -0.255 176.077 176.300 0.053 0.000 1.129 102 D CA 0.197 54.237 54.000 0.068 0.000 0.885 102 D CB 0.780 41.621 40.800 0.069 0.000 1.198 102 D HN 0.131 nan 8.370 nan 0.000 0.437 103 L N 5.627 126.895 121.223 0.076 0.000 2.492 103 L HA 0.297 5.135 4.340 0.828 0.000 0.258 103 L C -1.854 174.943 176.870 -0.121 0.000 1.028 103 L CA -1.659 53.226 54.840 0.074 0.000 0.900 103 L CB 2.020 44.267 42.059 0.312 0.000 1.191 103 L HN 0.370 nan 8.230 nan 0.000 0.459 104 P HA -0.231 nan 4.420 nan 0.000 0.217 104 P C 1.394 178.609 177.300 -0.142 0.000 1.151 104 P CA 1.581 64.315 63.100 -0.609 0.000 0.849 104 P CB 0.279 31.740 31.700 -0.398 0.000 0.787 105 A N -1.844 121.043 122.820 0.111 0.000 1.978 105 A HA -0.142 4.675 4.320 0.828 0.000 0.220 105 A C 1.437 178.866 177.584 -0.259 0.000 1.170 105 A CA 1.310 53.344 52.037 -0.004 0.000 0.636 105 A CB -1.513 17.467 19.000 -0.032 0.000 0.810 105 A HN 0.169 nan 8.150 nan 0.000 0.448 106 F N -0.739 119.035 119.950 -0.294 0.000 2.916 106 F HA 0.255 5.282 4.527 0.835 0.000 0.294 106 F C 1.419 177.091 175.800 -0.214 0.000 1.189 106 F CA -0.284 57.426 58.000 -0.483 0.000 1.369 106 F CB -0.350 37.892 39.000 -1.263 0.000 0.961 106 F HN 0.350 nan 8.300 nan 0.000 0.508 107 H N -0.595 118.502 119.070 0.045 0.000 2.421 107 H HA -0.143 4.910 4.556 0.829 0.000 0.298 107 H C 2.345 177.739 175.328 0.110 0.000 1.087 107 H CA 0.795 56.893 56.048 0.084 0.000 1.330 107 H CB 0.406 30.212 29.762 0.074 0.000 1.388 107 H HN 0.403 nan 8.280 nan 0.000 0.526 108 A N 0.121 123.080 122.820 0.232 0.000 2.139 108 A HA -0.209 4.608 4.320 0.828 0.000 0.221 108 A C 1.506 179.270 177.584 0.301 0.000 1.159 108 A CA 1.584 53.758 52.037 0.227 0.000 0.662 108 A CB -0.412 18.706 19.000 0.196 0.000 0.796 108 A HN 0.617 nan 8.150 nan 0.000 0.463 109 H N -2.557 116.604 119.070 0.151 0.000 2.750 109 H HA 0.116 5.169 4.556 0.828 0.000 0.263 109 H C 0.496 175.965 175.328 0.235 0.000 0.964 109 H CA -0.378 55.795 56.048 0.208 0.000 1.205 109 H CB 0.290 30.199 29.762 0.244 0.000 1.454 109 H HN 0.305 nan 8.280 nan 0.000 0.503 110 R N 2.309 123.016 120.500 0.345 0.000 2.486 110 R HA -0.106 4.731 4.340 0.828 0.000 0.303 110 R C -0.380 176.054 176.300 0.223 0.000 0.958 110 R CA 0.265 56.553 56.100 0.313 0.000 1.077 110 R CB -0.699 29.812 30.300 0.353 0.000 0.921 110 R HN 0.292 nan 8.270 nan 0.000 0.406 111 D N 1.282 121.809 120.400 0.212 0.000 3.006 111 D HA -0.180 4.958 4.640 0.828 0.000 0.205 111 D C -0.675 175.709 176.300 0.140 0.000 1.075 111 D CA 1.094 55.184 54.000 0.150 0.000 1.000 111 D CB -0.599 40.266 40.800 0.107 0.000 1.097 111 D HN 0.514 nan 8.370 nan 0.000 0.426 112 R N -0.615 119.987 120.500 0.170 0.000 2.832 112 R HA 0.736 5.573 4.340 0.828 0.000 0.271 112 R C 1.273 177.685 176.300 0.187 0.000 0.996 112 R CA 0.277 56.462 56.100 0.141 0.000 0.977 112 R CB 1.475 31.837 30.300 0.103 0.000 1.168 112 R HN 0.077 nan 8.270 nan 0.000 0.482 113 G N 1.386 110.279 108.800 0.154 0.000 2.556 113 G HA2 -0.356 4.101 3.960 0.828 0.000 0.283 113 G HA3 -0.356 4.101 3.960 0.828 0.000 0.283 113 G C 0.449 175.488 174.900 0.232 0.000 1.177 113 G CA 0.542 45.753 45.100 0.186 0.000 0.978 113 G HN 0.695 nan 8.290 nan 0.000 0.554 114 I N -1.049 119.673 120.570 0.252 0.000 4.046 114 I HA 0.341 5.008 4.170 0.828 0.000 0.285 114 I C 2.436 178.642 176.117 0.148 0.000 1.183 114 I CA 0.491 61.972 61.300 0.302 0.000 1.337 114 I CB -0.009 38.153 38.000 0.270 0.000 1.478 114 I HN 0.527 nan 8.210 nan 0.000 0.452 115 I N 1.173 121.755 120.570 0.020 0.000 2.179 115 I HA -0.217 4.450 4.170 0.828 0.000 0.242 115 I C 1.181 176.972 176.117 -0.542 0.000 1.088 115 I CA 1.880 62.963 61.300 -0.362 0.000 1.357 115 I CB -0.349 37.273 38.000 -0.630 0.000 1.051 115 I HN 0.180 nan 8.210 nan 0.000 0.409 116 F N 1.386 121.365 119.950 0.050 0.000 2.684 116 F HA 0.193 5.222 4.527 0.837 0.000 0.298 116 F C 0.541 176.373 175.800 0.054 0.000 1.120 116 F CA -0.716 57.311 58.000 0.045 0.000 1.332 116 F CB -0.289 38.780 39.000 0.115 0.000 0.986 116 F HN 0.147 nan 8.300 nan 0.000 0.524 117 N N -0.055 118.715 118.700 0.117 0.000 2.372 117 N HA 0.154 5.391 4.740 0.828 0.000 0.285 117 N C -0.666 174.826 175.510 -0.030 0.000 1.008 117 N CA -0.370 52.741 53.050 0.101 0.000 0.880 117 N CB 1.325 39.919 38.487 0.179 0.000 1.239 117 N HN -0.037 nan 8.380 nan 0.000 0.484 118 N N 0.935 119.636 118.700 0.001 0.000 2.389 118 N HA 0.291 5.528 4.740 0.828 0.000 0.260 118 N C -0.408 175.121 175.510 0.033 0.000 1.191 118 N CA -0.413 52.613 53.050 -0.040 0.000 0.885 118 N CB 0.265 38.735 38.487 -0.028 0.000 1.162 118 N HN 0.762 nan 8.380 nan 0.000 0.512 119 G N -0.588 108.266 108.800 0.090 0.000 2.788 119 G HA2 0.346 4.803 3.960 0.828 0.000 0.293 119 G HA3 0.346 4.803 3.960 0.828 0.000 0.293 119 G C -1.831 173.152 174.900 0.137 0.000 1.305 119 G CA -1.066 44.093 45.100 0.099 0.000 1.005 119 G HN -0.020 nan 8.290 nan 0.000 0.496 120 P HA -0.009 nan 4.420 nan 0.000 0.226 120 P C 1.242 178.578 177.300 0.060 0.000 1.153 120 P CA 1.028 64.175 63.100 0.078 0.000 0.777 120 P CB 0.358 32.082 31.700 0.041 0.000 0.794 121 T N -1.528 113.064 114.554 0.062 0.000 3.088 121 T HA -0.027 4.820 4.350 0.828 0.000 0.259 121 T C 1.135 175.857 174.700 0.035 0.000 1.122 121 T CA 0.112 62.214 62.100 0.004 0.000 1.095 121 T CB -0.557 68.306 68.868 -0.007 0.000 0.930 121 T HN 0.180 nan 8.240 nan 0.000 0.508 122 W N 2.582 123.867 121.300 -0.026 0.000 2.355 122 W HA -0.053 5.099 4.660 0.819 0.000 0.309 122 W C 2.116 178.629 176.519 -0.009 0.000 1.206 122 W CA 1.063 58.401 57.345 -0.012 0.000 1.284 122 W CB -0.305 29.152 29.460 -0.005 0.000 1.145 122 W HN 0.067 nan 8.180 nan 0.000 0.502 123 K N -0.019 120.083 120.400 -0.495 0.000 2.032 123 K HA -0.222 4.595 4.320 0.828 0.000 0.209 123 K C 1.644 177.944 176.600 -0.500 0.000 1.048 123 K CA 2.205 58.027 56.287 -0.776 0.000 0.927 123 K CB -0.486 31.806 32.500 -0.346 0.000 0.712 123 K HN 0.117 nan 8.250 nan 0.000 0.441 124 D N 0.066 120.300 120.400 -0.276 0.000 2.271 124 D HA -0.024 5.113 4.640 0.828 0.000 0.206 124 D C 1.988 178.235 176.300 -0.089 0.000 0.967 124 D CA 0.649 54.559 54.000 -0.150 0.000 0.867 124 D CB 0.111 40.848 40.800 -0.106 0.000 0.960 124 D HN 0.295 nan 8.370 nan 0.000 0.509 125 I N 1.047 121.518 120.570 -0.165 0.000 2.202 125 I HA -0.223 4.444 4.170 0.828 0.000 0.242 125 I C 2.728 178.850 176.117 0.008 0.000 1.091 125 I CA 0.820 62.090 61.300 -0.051 0.000 1.368 125 I CB -0.165 37.787 38.000 -0.080 0.000 1.058 125 I HN -0.108 nan 8.210 nan 0.000 0.410 126 R N 1.272 121.666 120.500 -0.177 0.000 2.082 126 R HA -0.244 4.593 4.340 0.828 0.000 0.234 126 R C 2.528 178.775 176.300 -0.088 0.000 1.136 126 R CA 2.009 58.012 56.100 -0.161 0.000 0.935 126 R CB -0.290 29.765 30.300 -0.409 0.000 0.842 126 R HN 0.163 nan 8.270 nan 0.000 0.430 127 R N -0.638 119.782 120.500 -0.133 0.000 2.091 127 R HA -0.198 4.639 4.340 0.828 0.000 0.238 127 R C 2.172 178.502 176.300 0.049 0.000 1.136 127 R CA 2.044 58.114 56.100 -0.049 0.000 0.959 127 R CB -0.484 29.781 30.300 -0.059 0.000 0.856 127 R HN 0.302 nan 8.270 nan 0.000 0.437 128 F N 0.685 120.628 119.950 -0.013 0.000 2.113 128 F HA -0.107 4.918 4.527 0.830 0.000 0.297 128 F C 2.218 178.044 175.800 0.043 0.000 1.103 128 F CA 1.762 59.789 58.000 0.045 0.000 1.248 128 F CB -0.364 38.715 39.000 0.131 0.000 0.999 128 F HN -0.034 nan 8.300 nan 0.000 0.475 129 S N 0.841 116.583 115.700 0.069 0.000 2.383 129 S HA -0.190 4.777 4.470 0.828 0.000 0.229 129 S C 2.150 176.695 174.600 -0.091 0.000 1.030 129 S CA 1.568 59.755 58.200 -0.021 0.000 1.002 129 S CB -0.569 62.671 63.200 0.067 0.000 0.829 129 S HN 0.375 nan 8.310 nan 0.000 0.467 130 L N 0.664 121.850 121.223 -0.062 0.000 2.072 130 L HA -0.094 4.743 4.340 0.828 0.000 0.205 130 L C 2.688 179.511 176.870 -0.078 0.000 1.079 130 L CA 1.118 55.926 54.840 -0.052 0.000 0.752 130 L CB -0.915 41.126 42.059 -0.029 0.000 0.906 130 L HN 0.292 nan 8.230 nan 0.000 0.436 131 T N -1.020 113.462 114.554 -0.121 0.000 2.746 131 T HA -0.174 4.673 4.350 0.828 0.000 0.267 131 T C 1.851 176.456 174.700 -0.157 0.000 1.039 131 T CA 1.962 63.981 62.100 -0.134 0.000 1.142 131 T CB -0.198 68.582 68.868 -0.147 0.000 0.866 131 T HN 0.377 nan 8.240 nan 0.000 0.444 132 T N 2.442 116.831 114.554 -0.275 0.000 2.737 132 T HA 0.054 4.901 4.350 0.828 0.000 0.265 132 T C 2.024 176.739 174.700 0.024 0.000 1.038 132 T CA 0.814 62.814 62.100 -0.167 0.000 1.144 132 T CB -0.513 68.154 68.868 -0.334 0.000 0.866 132 T HN 0.217 nan 8.240 nan 0.000 0.434 133 L N 0.532 121.725 121.223 -0.050 0.000 1.990 133 L HA -0.164 4.674 4.340 0.828 0.000 0.213 133 L C 2.950 179.855 176.870 0.060 0.000 1.072 133 L CA 1.601 56.440 54.840 -0.002 0.000 0.755 133 L CB -0.478 41.566 42.059 -0.025 0.000 0.889 133 L HN 0.160 nan 8.230 nan 0.000 0.432 134 R N 0.042 120.553 120.500 0.019 0.000 2.081 134 R HA -0.166 4.671 4.340 0.828 0.000 0.235 134 R C 2.113 178.430 176.300 0.030 0.000 1.131 134 R CA 1.650 57.761 56.100 0.018 0.000 0.960 134 R CB -0.161 30.134 30.300 -0.008 0.000 0.856 134 R HN 0.398 nan 8.270 nan 0.000 0.436 135 N N -0.106 118.610 118.700 0.027 0.000 2.272 135 N HA -0.191 5.046 4.740 0.828 0.000 0.185 135 N C 1.131 176.611 175.510 -0.049 0.000 1.014 135 N CA 1.203 54.246 53.050 -0.012 0.000 0.870 135 N CB -0.278 38.189 38.487 -0.033 0.000 0.975 135 N HN 0.334 nan 8.380 nan 0.000 0.433 136 Y N -0.162 120.117 120.300 -0.036 0.000 2.546 136 Y HA 0.247 5.293 4.550 0.827 0.000 0.287 136 Y C 1.607 177.508 175.900 0.002 0.000 1.158 136 Y CA 0.340 58.432 58.100 -0.014 0.000 1.307 136 Y CB 0.237 38.688 38.460 -0.015 0.000 1.036 136 Y HN -0.037 nan 8.280 nan 0.000 0.532 140 K N 0.876 121.279 120.400 0.004 0.000 2.281 140 K HA -0.148 4.669 4.320 0.828 0.000 0.203 140 K C 1.492 178.096 176.600 0.006 0.000 1.046 140 K CA 1.890 58.176 56.287 -0.001 0.000 0.938 140 K CB -0.100 32.395 32.500 -0.010 0.000 0.737 140 K HN 0.524 nan 8.250 nan 0.000 0.458 141 Q N -2.717 117.095 119.800 0.019 0.000 2.342 141 Q HA -0.167 4.670 4.340 0.828 0.000 0.196 141 Q C 0.916 176.939 176.000 0.038 0.000 0.629 141 Q CA 1.213 57.033 55.803 0.029 0.000 1.365 141 Q CB -1.975 26.776 28.738 0.022 0.000 1.406 141 Q HN 0.484 nan 8.270 nan 0.000 0.840 142 G N 0.460 109.281 108.800 0.034 0.000 2.443 142 G HA2 -0.228 4.229 3.960 0.828 0.000 0.219 142 G HA3 -0.228 4.229 3.960 0.828 0.000 0.219 142 G C 1.078 176.028 174.900 0.083 0.000 1.131 142 G CA 0.930 46.059 45.100 0.049 0.000 0.775 142 G HN 0.350 nan 8.290 nan 0.000 0.547 143 N N 0.310 119.059 118.700 0.082 0.000 2.173 143 N HA -0.037 5.200 4.740 0.828 0.000 0.184 143 N C 2.021 177.594 175.510 0.106 0.000 1.025 143 N CA 1.085 54.195 53.050 0.100 0.000 0.852 143 N CB -0.284 38.254 38.487 0.085 0.000 0.998 143 N HN 0.533 nan 8.380 nan 0.000 0.427 144 E N 0.224 120.479 120.200 0.092 0.000 2.038 144 E HA -0.191 4.656 4.350 0.828 0.000 0.195 144 E C 1.842 178.507 176.600 0.107 0.000 1.000 144 E CA 1.511 57.972 56.400 0.102 0.000 0.803 144 E CB -0.223 29.528 29.700 0.085 0.000 0.750 144 E HN 0.227 nan 8.360 nan 0.000 0.448 145 S N 0.300 116.054 115.700 0.090 0.000 2.365 145 S HA -0.263 4.705 4.470 0.828 0.000 0.225 145 S C 2.163 176.829 174.600 0.109 0.000 1.039 145 S CA 1.760 60.011 58.200 0.085 0.000 1.033 145 S CB -0.410 62.829 63.200 0.064 0.000 0.887 145 S HN 0.345 nan 8.310 nan 0.000 0.447 146 R N 0.045 120.619 120.500 0.124 0.000 2.091 146 R HA -0.033 4.804 4.340 0.828 0.000 0.238 146 R C 2.301 178.714 176.300 0.190 0.000 1.136 146 R CA 1.932 58.127 56.100 0.159 0.000 0.959 146 R CB -0.425 29.973 30.300 0.163 0.000 0.856 146 R HN 0.563 nan 8.270 nan 0.000 0.437 147 I N 0.495 121.170 120.570 0.174 0.000 2.233 147 I HA -0.259 4.408 4.170 0.828 0.000 0.243 147 I C 2.497 178.727 176.117 0.188 0.000 1.093 147 I CA 1.305 62.719 61.300 0.189 0.000 1.380 147 I CB -0.238 37.865 38.000 0.172 0.000 1.067 147 I HN 0.277 nan 8.210 nan 0.000 0.413 148 Q N 0.070 119.964 119.800 0.157 0.000 2.152 148 Q HA -0.216 4.621 4.340 0.828 0.000 0.206 148 Q C 2.271 178.354 176.000 0.139 0.000 0.985 148 Q CA 1.297 57.183 55.803 0.138 0.000 0.863 148 Q CB -0.048 28.756 28.738 0.110 0.000 0.904 148 Q HN 0.259 nan 8.270 nan 0.000 0.422 149 R N 0.232 120.821 120.500 0.148 0.000 2.153 149 R HA -0.055 4.782 4.340 0.828 0.000 0.218 149 R C 1.795 178.257 176.300 0.270 0.000 1.072 149 R CA 0.855 57.040 56.100 0.142 0.000 0.990 149 R CB -0.063 30.303 30.300 0.109 0.000 0.889 149 R HN 0.209 nan 8.270 nan 0.000 0.452 150 E N 0.627 121.040 120.200 0.354 0.000 2.107 150 E HA -0.006 4.841 4.350 0.828 0.000 0.191 150 E C 1.679 178.516 176.600 0.396 0.000 0.982 150 E CA 1.315 58.018 56.400 0.506 0.000 0.809 150 E CB -0.173 29.802 29.700 0.458 0.000 0.756 150 E HN 0.215 nan 8.360 nan 0.000 0.459 151 A N 0.908 123.888 122.820 0.267 0.000 1.986 151 A HA -0.285 4.532 4.320 0.828 0.000 0.220 151 A C 2.203 179.855 177.584 0.112 0.000 1.171 151 A CA 1.959 54.112 52.037 0.193 0.000 0.640 151 A CB -1.089 18.006 19.000 0.159 0.000 0.811 151 A HN 0.591 nan 8.150 nan 0.000 0.451 152 H N -1.240 117.815 119.070 -0.026 0.000 2.319 152 H HA -0.175 4.878 4.556 0.828 0.000 0.299 152 H C 1.762 176.936 175.328 -0.257 0.000 1.092 152 H CA 2.253 58.171 56.048 -0.217 0.000 1.302 152 H CB -0.343 29.173 29.762 -0.410 0.000 1.373 152 H HN 0.484 nan 8.280 nan 0.000 0.497 153 F N 0.302 120.213 119.950 -0.064 0.000 2.206 153 F HA -0.086 4.937 4.527 0.827 0.000 0.298 153 F C 2.644 178.220 175.800 -0.374 0.000 1.090 153 F CA 0.555 58.402 58.000 -0.255 0.000 1.323 153 F CB -0.620 38.367 39.000 -0.022 0.000 1.028 153 F HN 0.153 nan 8.300 nan 0.000 0.492 154 L N 0.246 121.558 121.223 0.149 0.000 1.994 154 L HA -0.161 4.676 4.340 0.828 0.000 0.208 154 L C 2.079 178.976 176.870 0.046 0.000 1.071 154 L CA 1.765 56.729 54.840 0.208 0.000 0.745 154 L CB -0.921 41.329 42.059 0.318 0.000 0.892 154 L HN 0.111 nan 8.230 nan 0.000 0.431 155 L N -0.556 120.678 121.223 0.018 0.000 2.127 155 L HA -0.237 4.600 4.340 0.828 0.000 0.211 155 L C 2.578 179.438 176.870 -0.017 0.000 1.089 155 L CA 1.665 56.534 54.840 0.049 0.000 0.757 155 L CB -0.609 41.426 42.059 -0.039 0.000 0.899 155 L HN 0.488 nan 8.230 nan 0.000 0.434 156 E N 0.442 120.530 120.200 -0.187 0.000 2.031 156 E HA -0.246 4.601 4.350 0.828 0.000 0.193 156 E C 2.260 178.780 176.600 -0.134 0.000 0.994 156 E CA 1.219 57.502 56.400 -0.195 0.000 0.800 156 E CB -0.021 29.490 29.700 -0.315 0.000 0.752 156 E HN 0.439 nan 8.360 nan 0.000 0.447 157 A N 1.014 123.726 122.820 -0.180 0.000 1.940 157 A HA -0.175 4.642 4.320 0.828 0.000 0.219 157 A C 2.204 179.679 177.584 -0.181 0.000 1.176 157 A CA 1.314 53.268 52.037 -0.138 0.000 0.631 157 A CB -0.640 18.324 19.000 -0.061 0.000 0.814 157 A HN 0.320 nan 8.150 nan 0.000 0.446 158 L N -1.774 119.315 121.223 -0.222 0.000 2.072 158 L HA -0.085 4.752 4.340 0.828 0.000 0.205 158 L C 2.778 179.446 176.870 -0.336 0.000 1.079 158 L CA 1.335 55.897 54.840 -0.464 0.000 0.752 158 L CB -0.422 41.207 42.059 -0.717 0.000 0.906 158 L HN 0.348 nan 8.230 nan 0.000 0.436 159 R N 0.507 121.022 120.500 0.026 0.000 2.096 159 R HA -0.207 4.630 4.340 0.828 0.000 0.235 159 R C 2.203 178.519 176.300 0.026 0.000 1.127 159 R CA 1.398 57.617 56.100 0.198 0.000 0.968 159 R CB -0.016 30.402 30.300 0.196 0.000 0.861 159 R HN 0.038 nan 8.270 nan 0.000 0.440 160 K N -0.291 120.079 120.400 -0.050 0.000 2.442 160 K HA -0.070 4.747 4.320 0.828 0.000 0.198 160 K C 1.414 177.961 176.600 -0.089 0.000 1.042 160 K CA 1.567 57.818 56.287 -0.059 0.000 0.958 160 K CB 0.126 32.588 32.500 -0.063 0.000 0.766 160 K HN 0.324 nan 8.250 nan 0.000 0.474 161 T N -2.576 111.874 114.554 -0.173 0.000 3.113 161 T HA -0.017 4.830 4.350 0.828 0.000 0.256 161 T C 0.363 175.023 174.700 -0.066 0.000 1.131 161 T CA -0.197 61.786 62.100 -0.195 0.000 1.074 161 T CB -0.271 68.302 68.868 -0.491 0.000 0.944 161 T HN 0.215 nan 8.240 nan 0.000 0.516 162 Q N 0.909 120.696 119.800 -0.023 0.000 2.402 162 Q HA -0.160 4.677 4.340 0.828 0.000 0.370 162 Q C 1.162 177.198 176.000 0.060 0.000 1.334 162 Q CA 0.614 56.439 55.803 0.037 0.000 1.151 162 Q CB -1.731 27.026 28.738 0.032 0.000 1.324 162 Q HN 0.928 nan 8.270 nan 0.000 0.332 163 G N -0.419 108.435 108.800 0.088 0.000 2.187 163 G HA2 -0.338 4.119 3.960 0.828 0.000 0.261 163 G HA3 -0.338 4.119 3.960 0.828 0.000 0.261 163 G C 0.038 175.011 174.900 0.121 0.000 1.000 163 G CA 0.560 45.732 45.100 0.121 0.000 0.718 163 G HN 0.433 nan 8.290 nan 0.000 0.519 164 Q N -0.172 119.700 119.800 0.120 0.000 2.205 164 Q HA 0.433 5.270 4.340 0.828 0.000 0.249 164 Q C -2.337 173.789 176.000 0.209 0.000 0.948 164 Q CA -1.846 54.033 55.803 0.127 0.000 0.895 164 Q CB 1.176 29.969 28.738 0.092 0.000 1.249 164 Q HN 0.149 nan 8.270 nan 0.000 0.458 165 P HA 0.092 nan 4.420 nan 0.000 0.268 165 P C -0.996 176.447 177.300 0.237 0.000 1.205 165 P CA 0.308 63.499 63.100 0.151 0.000 0.771 165 P CB 0.135 31.875 31.700 0.067 0.000 0.858 166 F N -0.552 119.392 119.950 -0.010 0.000 2.665 166 F HA 0.464 5.487 4.527 0.827 0.000 0.308 166 F C -1.220 174.534 175.800 -0.077 0.000 1.112 166 F CA -1.274 56.709 58.000 -0.029 0.000 0.972 166 F CB 1.279 40.265 39.000 -0.023 0.000 1.295 166 F HN 0.045 nan 8.300 nan 0.000 0.440 167 D N 4.762 125.121 120.400 -0.069 0.000 2.325 167 D HA 0.259 5.396 4.640 0.828 0.000 0.251 167 D C -1.624 174.583 176.300 -0.156 0.000 1.196 167 D CA -2.148 51.703 54.000 -0.249 0.000 0.866 167 D CB 1.785 42.503 40.800 -0.138 0.000 1.101 167 D HN 0.428 nan 8.370 nan 0.000 0.476 168 P HA -0.059 nan 4.420 nan 0.000 0.233 168 P C 1.180 178.398 177.300 -0.137 0.000 1.167 168 P CA 0.369 63.402 63.100 -0.112 0.000 0.770 168 P CB 0.339 31.887 31.700 -0.254 0.000 0.837 169 T N 0.340 114.693 114.554 -0.334 0.000 2.597 169 T HA -0.156 4.691 4.350 0.828 0.000 0.267 169 T C 0.945 175.321 174.700 -0.539 0.000 1.053 169 T CA 1.513 63.280 62.100 -0.554 0.000 1.165 169 T CB -0.813 67.497 68.868 -0.931 0.000 0.863 169 T HN 0.190 nan 8.240 nan 0.000 0.427 170 F N -0.047 119.864 119.950 -0.066 0.000 2.819 170 F HA 0.433 5.458 4.527 0.829 0.000 0.294 170 F C 1.013 176.762 175.800 -0.085 0.000 1.166 170 F CA -0.572 57.361 58.000 -0.111 0.000 1.374 170 F CB 0.321 39.256 39.000 -0.109 0.000 0.956 170 F HN 0.028 nan 8.300 nan 0.000 0.509 171 L N -0.747 120.529 121.223 0.088 0.000 2.738 171 L HA 0.275 5.112 4.340 0.828 0.000 0.175 171 L C 1.825 178.759 176.870 0.107 0.000 1.125 171 L CA 0.794 55.713 54.840 0.132 0.000 0.857 171 L CB -0.598 41.582 42.059 0.201 0.000 1.300 171 L HN -0.070 nan 8.230 nan 0.000 0.499 172 I N 0.750 121.386 120.570 0.109 0.000 2.236 172 I HA -0.234 4.433 4.170 0.828 0.000 0.249 172 I C 2.338 178.480 176.117 0.041 0.000 1.102 172 I CA 1.936 63.294 61.300 0.096 0.000 1.365 172 I CB -1.025 37.024 38.000 0.081 0.000 1.051 172 I HN 0.408 nan 8.210 nan 0.000 0.420 173 G N -0.963 107.820 108.800 -0.029 0.000 2.432 173 G HA2 -0.240 4.217 3.960 0.828 0.000 0.219 173 G HA3 -0.240 4.217 3.960 0.828 0.000 0.219 173 G C 1.739 176.579 174.900 -0.099 0.000 1.135 173 G CA 0.972 46.039 45.100 -0.054 0.000 0.767 173 G HN 0.482 nan 8.290 nan 0.000 0.550 174 C N 1.001 120.161 119.300 -0.233 0.000 2.413 174 C HA 0.092 5.049 4.460 0.828 0.000 0.277 174 C C 3.459 178.452 174.990 0.005 0.000 1.265 174 C CA 0.623 59.444 59.018 -0.327 0.000 1.752 174 C CB -1.133 25.973 27.740 -1.058 0.000 1.998 174 C HN 0.596 nan 8.230 nan 0.000 0.489 175 A N 2.359 125.234 122.820 0.091 0.000 1.842 175 A HA -0.162 4.655 4.320 0.828 0.000 0.217 175 A C 0.529 178.260 177.584 0.244 0.000 1.206 175 A CA 2.437 54.629 52.037 0.259 0.000 0.630 175 A CB -2.000 17.160 19.000 0.266 0.000 0.839 175 A HN 0.507 nan 8.150 nan 0.000 0.447 176 P HA -0.096 nan 4.420 nan 0.000 0.221 176 P C 1.792 179.235 177.300 0.237 0.000 1.150 176 P CA 1.298 64.512 63.100 0.190 0.000 0.800 176 P CB -0.453 31.327 31.700 0.134 0.000 0.787 177 C N 0.079 119.525 119.300 0.243 0.000 2.432 177 C HA -0.056 4.901 4.460 0.828 0.000 0.277 177 C C 2.620 177.920 174.990 0.516 0.000 1.249 177 C CA 1.131 60.366 59.018 0.360 0.000 1.725 177 C CB -2.021 25.832 27.740 0.188 0.000 2.028 177 C HN 0.157 nan 8.230 nan 0.000 0.477 178 N N 0.547 119.527 118.700 0.466 0.000 2.166 178 N HA -0.092 5.145 4.740 0.828 0.000 0.186 178 N C 1.740 177.468 175.510 0.364 0.000 1.019 178 N CA 1.614 54.893 53.050 0.382 0.000 0.856 178 N CB -0.449 38.172 38.487 0.224 0.000 0.993 178 N HN 0.451 nan 8.380 nan 0.000 0.426 179 V N 1.191 121.303 119.914 0.330 0.000 2.261 179 V HA -0.193 4.424 4.120 0.828 0.000 0.246 179 V C 2.288 178.525 176.094 0.238 0.000 1.047 179 V CA 1.193 63.658 62.300 0.276 0.000 1.015 179 V CB -0.402 31.565 31.823 0.239 0.000 0.642 179 V HN 0.190 nan 8.190 nan 0.000 0.446 180 I N 0.397 121.119 120.570 0.255 0.000 2.394 180 I HA -0.116 4.551 4.170 0.828 0.000 0.251 180 I C 2.340 178.571 176.117 0.189 0.000 1.136 180 I CA 1.472 62.900 61.300 0.214 0.000 1.425 180 I CB -0.495 37.667 38.000 0.269 0.000 1.079 180 I HN 0.177 nan 8.210 nan 0.000 0.425 181 A N -0.320 122.705 122.820 0.342 0.000 1.902 181 A HA -0.267 4.550 4.320 0.828 0.000 0.217 181 A C 2.069 179.804 177.584 0.252 0.000 1.181 181 A CA 2.065 54.324 52.037 0.371 0.000 0.623 181 A CB -0.988 18.394 19.000 0.637 0.000 0.818 181 A HN 0.504 nan 8.150 nan 0.000 0.443 182 D N 0.018 120.561 120.400 0.239 0.000 2.087 182 D HA -0.165 4.972 4.640 0.828 0.000 0.192 182 D C 1.747 178.109 176.300 0.103 0.000 0.993 182 D CA 1.807 55.924 54.000 0.194 0.000 0.828 182 D CB -0.258 40.676 40.800 0.224 0.000 0.968 182 D HN 0.462 nan 8.370 nan 0.000 0.448 183 I N -0.310 120.285 120.570 0.041 0.000 2.151 183 I HA -0.279 4.388 4.170 0.828 0.000 0.243 183 I C 2.180 178.100 176.117 -0.327 0.000 1.080 183 I CA 0.640 61.850 61.300 -0.149 0.000 1.339 183 I CB -0.227 37.685 38.000 -0.146 0.000 1.039 183 I HN 0.152 nan 8.210 nan 0.000 0.409 184 L N -0.629 120.387 121.223 -0.346 0.000 2.023 184 L HA -0.086 4.751 4.340 0.828 0.000 0.205 184 L C 1.727 178.199 176.870 -0.664 0.000 1.073 184 L CA 2.091 56.523 54.840 -0.679 0.000 0.745 184 L CB -0.588 40.793 42.059 -1.129 0.000 0.900 184 L HN 0.135 nan 8.230 nan 0.000 0.435 185 F N -2.369 117.569 119.950 -0.020 0.000 2.728 185 F HA 0.335 5.360 4.527 0.830 0.000 0.314 185 F C 1.399 177.294 175.800 0.158 0.000 1.094 185 F CA -0.245 57.799 58.000 0.072 0.000 1.217 185 F CB 0.033 39.051 39.000 0.030 0.000 1.056 185 F HN -0.059 nan 8.300 nan 0.000 0.577 186 R N 1.299 121.942 120.500 0.239 0.000 3.951 186 R HA -0.230 4.607 4.340 0.828 0.000 0.352 186 R C -0.206 176.185 176.300 0.153 0.000 1.178 186 R CA 0.625 56.835 56.100 0.183 0.000 0.949 186 R CB -1.380 29.013 30.300 0.155 0.000 1.452 186 R HN 0.366 nan 8.270 nan 0.000 0.540 187 K N 0.567 121.077 120.400 0.184 0.000 2.206 187 K HA 0.231 5.048 4.320 0.828 0.000 0.264 187 K C -1.008 175.602 176.600 0.016 0.000 0.967 187 K CA -0.631 55.673 56.287 0.029 0.000 0.844 187 K CB 0.833 33.319 32.500 -0.024 0.000 1.099 187 K HN 0.222 nan 8.250 nan 0.000 0.441 188 H N 4.701 123.639 119.070 -0.221 0.000 2.489 188 H HA 0.315 5.368 4.556 0.828 0.000 0.343 188 H C -1.414 173.655 175.328 -0.432 0.000 1.086 188 H CA -0.549 55.381 56.048 -0.198 0.000 1.198 188 H CB 0.631 30.323 29.762 -0.117 0.000 1.490 188 H HN 0.452 nan 8.280 nan 0.000 0.504 189 F N 2.268 121.696 119.950 -0.870 0.000 2.443 189 F HA 0.115 5.139 4.527 0.828 0.000 0.335 189 F C 0.677 176.020 175.800 -0.762 0.000 1.104 189 F CA -0.755 56.717 58.000 -0.881 0.000 1.013 189 F CB 1.260 39.210 39.000 -1.750 0.000 1.136 189 F HN 0.573 nan 8.300 nan 0.000 0.470 190 D N 1.055 121.357 120.400 -0.165 0.000 2.414 190 D HA -0.019 5.118 4.640 0.828 0.000 0.242 190 D C 0.602 177.040 176.300 0.231 0.000 1.129 190 D CA 0.207 54.227 54.000 0.033 0.000 0.885 190 D CB 0.595 41.437 40.800 0.069 0.000 1.198 190 D HN 0.411 nan 8.370 nan 0.000 0.437 191 Y N 1.565 121.927 120.300 0.104 0.000 2.483 191 Y HA -0.054 4.993 4.550 0.828 0.000 0.291 191 Y C 1.454 177.484 175.900 0.216 0.000 1.143 191 Y CA 0.968 59.225 58.100 0.261 0.000 1.289 191 Y CB -0.441 38.133 38.460 0.191 0.000 0.983 191 Y HN 0.541 nan 8.280 nan 0.000 0.556 192 N N -0.653 118.219 118.700 0.286 0.000 2.236 192 N HA -0.018 5.219 4.740 0.828 0.000 0.196 192 N C -0.183 175.408 175.510 0.135 0.000 1.114 192 N CA -0.114 53.038 53.050 0.169 0.000 0.859 192 N CB 0.252 38.812 38.487 0.121 0.000 0.982 192 N HN 0.142 nan 8.380 nan 0.000 0.493 193 D N 0.824 121.337 120.400 0.187 0.000 2.382 193 D HA -0.025 5.112 4.640 0.828 0.000 0.245 193 D C 1.021 177.395 176.300 0.124 0.000 1.120 193 D CA 0.100 54.197 54.000 0.161 0.000 0.890 193 D CB 1.170 42.093 40.800 0.205 0.000 1.201 193 D HN -0.085 nan 8.370 nan 0.000 0.433 194 E N 2.224 122.462 120.200 0.064 0.000 2.031 194 E HA -0.171 4.676 4.350 0.828 0.000 0.193 194 E C 1.432 178.000 176.600 -0.053 0.000 0.994 194 E CA 1.330 57.723 56.400 -0.011 0.000 0.800 194 E CB 0.068 29.758 29.700 -0.017 0.000 0.752 194 E HN 0.411 nan 8.360 nan 0.000 0.447 195 K N -0.809 119.593 120.400 0.004 0.000 2.228 195 K HA -0.030 4.787 4.320 0.828 0.000 0.202 195 K C 1.662 178.138 176.600 -0.207 0.000 1.051 195 K CA 0.425 56.662 56.287 -0.083 0.000 0.960 195 K CB -0.376 32.139 32.500 0.027 0.000 0.743 195 K HN 0.077 nan 8.250 nan 0.000 0.458 196 F N 1.329 121.078 119.950 -0.335 0.000 2.010 196 F HA -0.194 4.829 4.527 0.827 0.000 0.296 196 F C 1.534 177.049 175.800 -0.475 0.000 1.146 196 F CA 1.625 59.278 58.000 -0.579 0.000 1.181 196 F CB -0.771 38.004 39.000 -0.375 0.000 0.965 196 F HN -0.058 nan 8.300 nan 0.000 0.480 197 L N -0.235 120.785 121.223 -0.338 0.000 2.081 197 L HA -0.268 4.569 4.340 0.828 0.000 0.212 197 L C 2.569 179.119 176.870 -0.533 0.000 1.080 197 L CA 1.790 56.341 54.840 -0.481 0.000 0.754 197 L CB -0.752 41.109 42.059 -0.331 0.000 0.893 197 L HN 0.143 nan 8.230 nan 0.000 0.433 198 R N 0.286 120.530 120.500 -0.428 0.000 2.075 198 R HA -0.132 4.705 4.340 0.828 0.000 0.232 198 R C 2.146 178.170 176.300 -0.459 0.000 1.126 198 R CA 1.341 57.196 56.100 -0.408 0.000 0.963 198 R CB -0.404 29.698 30.300 -0.330 0.000 0.858 198 R HN 0.104 nan 8.270 nan 0.000 0.435 199 L N 0.280 121.129 121.223 -0.625 0.000 2.046 199 L HA -0.103 4.734 4.340 0.828 0.000 0.208 199 L C 2.268 178.424 176.870 -1.190 0.000 1.077 199 L CA 1.884 56.150 54.840 -0.957 0.000 0.747 199 L CB -0.995 40.417 42.059 -1.077 0.000 0.896 199 L HN 0.371 nan 8.230 nan 0.000 0.432 200 M N -2.286 116.814 119.600 -0.832 0.000 2.159 200 M HA -0.276 4.701 4.480 0.828 0.000 0.263 200 M C 2.342 178.563 176.300 -0.131 0.000 1.063 200 M CA 1.668 56.703 55.300 -0.441 0.000 1.110 200 M CB -0.636 31.772 32.600 -0.320 0.000 1.374 200 M HN 0.137 nan 8.290 nan 0.000 0.411 201 Y N 1.384 121.404 120.300 -0.466 0.000 2.128 201 Y HA -0.243 4.804 4.550 0.830 0.000 0.284 201 Y C 1.972 177.779 175.900 -0.154 0.000 1.154 201 Y CA 1.744 59.636 58.100 -0.346 0.000 1.149 201 Y CB -0.178 37.978 38.460 -0.506 0.000 0.976 201 Y HN 0.074 nan 8.280 nan 0.000 0.505 202 L N -1.479 119.688 121.223 -0.092 0.000 2.056 202 L HA -0.206 4.631 4.340 0.828 0.000 0.207 202 L C 2.246 179.086 176.870 -0.049 0.000 1.078 202 L CA 0.796 55.568 54.840 -0.114 0.000 0.749 202 L CB -0.714 41.225 42.059 -0.199 0.000 0.901 202 L HN 0.183 nan 8.230 nan 0.000 0.433 203 F N 0.470 120.338 119.950 -0.137 0.000 2.069 203 F HA -0.274 4.754 4.527 0.835 0.000 0.298 203 F C 2.633 178.533 175.800 0.166 0.000 1.113 203 F CA 1.334 59.324 58.000 -0.016 0.000 1.214 203 F CB -1.423 37.645 39.000 0.113 0.000 0.978 203 F HN 0.272 nan 8.300 nan 0.000 0.474 204 N N 0.799 119.682 118.700 0.306 0.000 2.043 204 N HA -0.255 4.982 4.740 0.828 0.000 0.193 204 N C 1.936 177.532 175.510 0.142 0.000 1.037 204 N CA 1.799 54.976 53.050 0.211 0.000 0.851 204 N CB -0.365 38.215 38.487 0.155 0.000 1.027 204 N HN 0.462 nan 8.380 nan 0.000 0.422 205 E N 0.084 120.250 120.200 -0.057 0.000 2.058 205 E HA -0.186 4.661 4.350 0.828 0.000 0.194 205 E C 1.680 178.291 176.600 0.020 0.000 0.997 205 E CA 1.230 57.553 56.400 -0.128 0.000 0.801 205 E CB 0.012 29.546 29.700 -0.276 0.000 0.746 205 E HN 0.402 nan 8.360 nan 0.000 0.450 206 N N 0.120 118.840 118.700 0.033 0.000 2.039 206 N HA -0.179 5.058 4.740 0.828 0.000 0.193 206 N C 1.629 177.261 175.510 0.203 0.000 1.044 206 N CA 1.048 54.118 53.050 0.034 0.000 0.847 206 N CB -0.786 37.619 38.487 -0.136 0.000 1.030 206 N HN 0.146 nan 8.380 nan 0.000 0.422 207 F N 1.481 121.581 119.950 0.250 0.000 2.115 207 F HA -0.268 4.753 4.527 0.823 0.000 0.300 207 F C 2.572 178.469 175.800 0.162 0.000 1.092 207 F CA 2.060 60.203 58.000 0.240 0.000 1.245 207 F CB -0.705 38.466 39.000 0.284 0.000 0.995 207 F HN 0.291 nan 8.300 nan 0.000 0.481 208 H N -0.526 118.638 119.070 0.157 0.000 2.293 208 H HA -0.150 4.904 4.556 0.829 0.000 0.300 208 H C 2.236 177.506 175.328 -0.096 0.000 1.082 208 H CA 2.445 58.508 56.048 0.025 0.000 1.308 208 H CB -0.335 29.445 29.762 0.029 0.000 1.375 208 H HN 0.316 nan 8.280 nan 0.000 0.495 209 L N 0.010 121.315 121.223 0.137 0.000 2.156 209 L HA -0.113 4.724 4.340 0.828 0.000 0.208 209 L C 2.289 179.136 176.870 -0.039 0.000 1.095 209 L CA 0.564 55.431 54.840 0.044 0.000 0.770 209 L CB -0.187 41.886 42.059 0.023 0.000 0.914 209 L HN 0.355 nan 8.230 nan 0.000 0.439 210 L N -0.961 120.225 121.223 -0.063 0.000 2.450 210 L HA -0.130 4.707 4.340 0.828 0.000 0.224 210 L C 1.840 178.682 176.870 -0.046 0.000 1.149 210 L CA 0.584 55.378 54.840 -0.078 0.000 0.816 210 L CB -0.231 41.678 42.059 -0.250 0.000 0.932 210 L HN 0.143 nan 8.230 nan 0.000 0.449 211 S N -1.657 113.966 115.700 -0.128 0.000 2.557 211 S HA 0.054 5.021 4.470 0.828 0.000 0.223 211 S C 0.768 175.279 174.600 -0.149 0.000 0.969 211 S CA -0.050 58.068 58.200 -0.135 0.000 0.927 211 S CB 0.032 63.102 63.200 -0.215 0.000 0.806 211 S HN 0.517 nan 8.310 nan 0.000 0.489 212 T N 0.048 114.502 114.554 -0.166 0.000 2.934 212 T HA 0.375 5.222 4.350 0.828 0.000 0.283 212 T C -1.980 172.704 174.700 -0.027 0.000 1.005 212 T CA -1.923 60.075 62.100 -0.169 0.000 1.041 212 T CB 1.550 70.288 68.868 -0.217 0.000 1.042 212 T HN -0.166 nan 8.240 nan 0.000 0.505 213 P HA -0.098 nan 4.420 nan 0.000 0.217 213 P C 1.417 178.771 177.300 0.090 0.000 1.150 213 P CA 0.887 64.015 63.100 0.046 0.000 0.832 213 P CB -0.084 31.652 31.700 0.061 0.000 0.787 214 W N 0.955 122.244 121.300 -0.019 0.000 2.358 214 W HA -0.135 5.022 4.660 0.829 0.000 0.303 214 W C 1.662 178.210 176.519 0.049 0.000 1.208 214 W CA 0.650 57.999 57.345 0.007 0.000 1.274 214 W CB -0.595 28.868 29.460 0.005 0.000 1.138 214 W HN -0.193 nan 8.180 nan 0.000 0.515 215 L N 1.003 122.243 121.223 0.029 0.000 2.083 215 L HA -0.230 4.607 4.340 0.828 0.000 0.209 215 L C 2.665 179.524 176.870 -0.019 0.000 1.083 215 L CA 1.596 56.429 54.840 -0.012 0.000 0.752 215 L CB -1.441 40.641 42.059 0.039 0.000 0.899 215 L HN 0.136 nan 8.230 nan 0.000 0.433 216 Q N -0.755 119.029 119.800 -0.028 0.000 2.084 216 Q HA -0.217 4.620 4.340 0.828 0.000 0.202 216 Q C 2.272 178.240 176.000 -0.053 0.000 0.978 216 Q CA 1.191 56.978 55.803 -0.027 0.000 0.844 216 Q CB -0.376 28.344 28.738 -0.031 0.000 0.898 216 Q HN 0.346 nan 8.270 nan 0.000 0.426 217 L N -0.120 121.028 121.223 -0.124 0.000 2.056 217 L HA -0.168 4.669 4.340 0.828 0.000 0.207 217 L C 2.310 179.080 176.870 -0.167 0.000 1.078 217 L CA 1.539 56.293 54.840 -0.144 0.000 0.749 217 L CB -0.735 41.129 42.059 -0.325 0.000 0.901 217 L HN 0.179 nan 8.230 nan 0.000 0.433 218 Y N 0.649 120.661 120.300 -0.480 0.000 2.181 218 Y HA -0.316 4.731 4.550 0.827 0.000 0.288 218 Y C 2.386 178.178 175.900 -0.181 0.000 1.146 218 Y CA 2.115 59.951 58.100 -0.440 0.000 1.164 218 Y CB -0.397 37.724 38.460 -0.566 0.000 0.982 218 Y HN 0.575 nan 8.280 nan 0.000 0.515 219 N N -0.520 118.048 118.700 -0.221 0.000 2.459 219 N HA -0.145 5.092 4.740 0.828 0.000 0.181 219 N C 0.545 175.904 175.510 -0.252 0.000 1.046 219 N CA 1.563 54.471 53.050 -0.237 0.000 0.904 219 N CB -0.273 38.197 38.487 -0.028 0.000 0.964 219 N HN 0.420 nan 8.380 nan 0.000 0.444 220 N N -1.552 117.009 118.700 -0.232 0.000 2.197 220 N HA 0.186 5.423 4.740 0.828 0.000 0.201 220 N C -0.880 174.238 175.510 -0.653 0.000 1.148 220 N CA 0.056 52.884 53.050 -0.371 0.000 0.883 220 N CB 0.486 38.761 38.487 -0.353 0.000 1.012 220 N HN 0.175 nan 8.380 nan 0.000 0.507 221 F N -0.030 119.803 119.950 -0.196 0.000 2.749 221 F HA 0.379 5.403 4.527 0.828 0.000 0.380 221 F C -1.722 174.007 175.800 -0.120 0.000 1.365 221 F CA -1.571 56.398 58.000 -0.052 0.000 1.186 221 F CB 1.311 40.264 39.000 -0.078 0.000 1.080 221 F HN -0.089 nan 8.300 nan 0.000 0.513 222 P HA -0.146 nan 4.420 nan 0.000 0.219 222 P C 1.667 178.946 177.300 -0.035 0.000 1.150 222 P CA 1.504 64.336 63.100 -0.447 0.000 0.814 222 P CB 0.147 31.535 31.700 -0.520 0.000 0.787 223 S N -0.723 114.977 115.700 -0.002 0.000 2.371 223 S HA -0.106 4.861 4.470 0.828 0.000 0.224 223 S C 1.916 176.524 174.600 0.013 0.000 1.029 223 S CA 0.697 58.882 58.200 -0.025 0.000 0.978 223 S CB -1.781 61.314 63.200 -0.175 0.000 0.833 223 S HN -0.024 nan 8.310 nan 0.000 0.466 224 F N 0.963 120.987 119.950 0.123 0.000 2.216 224 F HA 0.165 5.189 4.527 0.828 0.000 0.300 224 F C 1.846 177.737 175.800 0.151 0.000 1.085 224 F CA 0.571 58.651 58.000 0.133 0.000 1.326 224 F CB -0.210 38.859 39.000 0.116 0.000 1.027 224 F HN 0.233 nan 8.300 nan 0.000 0.497 225 L N -2.157 119.260 121.223 0.323 0.000 2.609 225 L HA 0.091 4.928 4.340 0.828 0.000 0.230 225 L C 2.016 179.022 176.870 0.226 0.000 1.064 225 L CA 0.704 55.686 54.840 0.236 0.000 0.873 225 L CB -1.320 40.768 42.059 0.048 0.000 1.139 225 L HN 0.072 nan 8.230 nan 0.000 0.490 226 H N -0.514 118.675 119.070 0.199 0.000 2.362 226 H HA -0.263 4.789 4.556 0.828 0.000 0.294 226 H C 1.088 176.447 175.328 0.052 0.000 1.113 226 H CA 2.391 58.536 56.048 0.161 0.000 1.253 226 H CB 0.027 29.748 29.762 -0.068 0.000 1.363 226 H HN 0.341 nan 8.280 nan 0.000 0.494 227 Y N -0.078 120.464 120.300 0.403 0.000 2.468 227 Y HA 0.218 5.265 4.550 0.829 0.000 0.268 227 Y C 0.300 176.335 175.900 0.225 0.000 1.177 227 Y CA -0.388 57.886 58.100 0.289 0.000 1.265 227 Y CB 0.272 38.885 38.460 0.255 0.000 1.103 227 Y HN 0.073 nan 8.280 nan 0.000 0.522 228 L N 2.086 123.534 121.223 0.375 0.000 2.456 228 L HA 0.331 5.168 4.340 0.828 0.000 0.257 228 L C -2.025 175.004 176.870 0.265 0.000 1.162 228 L CA -2.143 52.875 54.840 0.298 0.000 0.808 228 L CB 0.164 42.413 42.059 0.317 0.000 1.136 228 L HN -0.116 nan 8.230 nan 0.000 0.466 229 P HA 0.431 nan 4.420 nan 0.000 0.274 229 P C -0.205 177.089 177.300 -0.010 0.000 1.256 229 P CA 0.025 63.123 63.100 -0.002 0.000 0.795 229 P CB 1.178 32.844 31.700 -0.057 0.000 1.038 230 G N -0.853 107.826 108.800 -0.202 0.000 2.361 230 G HA2 0.091 4.548 3.960 0.828 0.000 0.331 230 G HA3 0.091 4.548 3.960 0.828 0.000 0.331 230 G C 0.638 175.386 174.900 -0.254 0.000 1.324 230 G CA 0.110 45.046 45.100 -0.273 0.000 0.984 230 G HN 0.470 nan 8.290 nan 0.000 0.586 231 S N -0.246 115.384 115.700 -0.117 0.000 2.442 231 S HA -0.194 4.773 4.470 0.828 0.000 0.236 231 S C 1.987 176.566 174.600 -0.034 0.000 1.007 231 S CA 2.162 60.341 58.200 -0.035 0.000 0.965 231 S CB -0.722 62.502 63.200 0.039 0.000 0.773 231 S HN 1.299 nan 8.310 nan 0.000 0.504 232 H N 2.400 121.471 119.070 0.001 0.000 2.387 232 H HA 0.013 5.066 4.556 0.828 0.000 0.299 232 H C 1.999 177.095 175.328 -0.386 0.000 1.099 232 H CA 1.489 57.324 56.048 -0.356 0.000 1.315 232 H CB -0.714 28.506 29.762 -0.902 0.000 1.380 232 H HN 0.458 nan 8.280 nan 0.000 0.513 233 R N 0.778 120.781 120.500 -0.828 0.000 2.096 233 R HA -0.096 4.741 4.340 0.828 0.000 0.235 233 R C 2.470 178.567 176.300 -0.338 0.000 1.127 233 R CA 1.480 57.234 56.100 -0.577 0.000 0.968 233 R CB -0.126 29.843 30.300 -0.552 0.000 0.861 233 R HN 0.275 nan 8.270 nan 0.000 0.440 234 K N 0.938 121.170 120.400 -0.279 0.000 2.057 234 K HA -0.092 4.725 4.320 0.828 0.000 0.206 234 K C 1.912 178.388 176.600 -0.205 0.000 1.050 234 K CA 1.026 57.195 56.287 -0.197 0.000 0.935 234 K CB -0.056 32.354 32.500 -0.150 0.000 0.715 234 K HN -0.066 nan 8.250 nan 0.000 0.439 235 V N 0.997 120.772 119.914 -0.232 0.000 2.261 235 V HA -0.257 4.360 4.120 0.828 0.000 0.246 235 V C 2.225 178.112 176.094 -0.345 0.000 1.047 235 V CA 1.993 64.125 62.300 -0.280 0.000 1.015 235 V CB -0.392 31.268 31.823 -0.271 0.000 0.642 235 V HN 0.299 nan 8.190 nan 0.000 0.446 236 I N -0.280 120.102 120.570 -0.313 0.000 2.127 236 I HA -0.310 4.357 4.170 0.828 0.000 0.241 236 I C 2.565 178.561 176.117 -0.201 0.000 1.075 236 I CA 1.878 63.023 61.300 -0.260 0.000 1.334 236 I CB -0.419 37.462 38.000 -0.197 0.000 1.040 236 I HN 0.265 nan 8.210 nan 0.000 0.405 237 K N 0.331 120.624 120.400 -0.179 0.000 2.063 237 K HA -0.202 4.615 4.320 0.828 0.000 0.208 237 K C 1.936 178.457 176.600 -0.131 0.000 1.048 237 K CA 1.738 57.947 56.287 -0.130 0.000 0.928 237 K CB -0.364 32.064 32.500 -0.120 0.000 0.713 237 K HN 0.265 nan 8.250 nan 0.000 0.442 238 N N 0.660 119.258 118.700 -0.169 0.000 2.069 238 N HA -0.136 5.101 4.740 0.828 0.000 0.191 238 N C 1.875 177.276 175.510 -0.182 0.000 1.031 238 N CA 1.054 54.003 53.050 -0.168 0.000 0.852 238 N CB -0.594 37.775 38.487 -0.196 0.000 1.018 238 N HN -0.063 nan 8.380 nan 0.000 0.423 239 V N 1.469 121.211 119.914 -0.286 0.000 2.287 239 V HA -0.254 4.363 4.120 0.828 0.000 0.248 239 V C 2.358 178.423 176.094 -0.047 0.000 1.053 239 V CA 1.975 64.104 62.300 -0.285 0.000 1.027 239 V CB -1.115 30.345 31.823 -0.605 0.000 0.646 239 V HN 0.349 nan 8.190 nan 0.000 0.447 240 A N -0.700 122.089 122.820 -0.052 0.000 1.978 240 A HA -0.290 4.527 4.320 0.828 0.000 0.220 240 A C 2.276 179.880 177.584 0.034 0.000 1.170 240 A CA 2.104 54.148 52.037 0.012 0.000 0.636 240 A CB -0.491 18.505 19.000 -0.007 0.000 0.810 240 A HN 0.669 nan 8.150 nan 0.000 0.448 241 E N -0.345 119.858 120.200 0.004 0.000 2.072 241 E HA -0.105 4.742 4.350 0.828 0.000 0.190 241 E C 1.862 178.509 176.600 0.079 0.000 0.982 241 E CA 1.290 57.701 56.400 0.019 0.000 0.803 241 E CB -0.082 29.598 29.700 -0.034 0.000 0.755 241 E HN 0.324 nan 8.360 nan 0.000 0.453 242 V N 1.388 121.351 119.914 0.082 0.000 2.295 242 V HA -0.249 4.368 4.120 0.828 0.000 0.246 242 V C 2.473 178.751 176.094 0.307 0.000 1.049 242 V CA 2.054 64.466 62.300 0.187 0.000 1.024 242 V CB -0.532 31.429 31.823 0.231 0.000 0.648 242 V HN 0.250 nan 8.190 nan 0.000 0.447 243 K N -0.042 120.514 120.400 0.260 0.000 2.032 243 K HA -0.295 4.523 4.320 0.828 0.000 0.209 243 K C 2.229 178.937 176.600 0.181 0.000 1.048 243 K CA 2.126 58.552 56.287 0.233 0.000 0.927 243 K CB -0.123 32.483 32.500 0.177 0.000 0.712 243 K HN 0.439 nan 8.250 nan 0.000 0.441 244 E N -0.159 120.127 120.200 0.145 0.000 2.077 244 E HA -0.226 4.621 4.350 0.828 0.000 0.193 244 E C 1.790 178.462 176.600 0.119 0.000 0.989 244 E CA 1.436 57.899 56.400 0.105 0.000 0.800 244 E CB -0.414 29.331 29.700 0.077 0.000 0.746 244 E HN 0.430 nan 8.360 nan 0.000 0.452 245 Y N -0.097 120.246 120.300 0.072 0.000 2.181 245 Y HA -0.209 4.838 4.550 0.828 0.000 0.288 245 Y C 1.975 177.920 175.900 0.075 0.000 1.146 245 Y CA 1.859 60.001 58.100 0.069 0.000 1.164 245 Y CB -0.269 38.241 38.460 0.083 0.000 0.982 245 Y HN -0.033 nan 8.280 nan 0.000 0.515 246 V N -0.714 119.359 119.914 0.265 0.000 2.237 246 V HA -0.312 4.305 4.120 0.828 0.000 0.245 246 V C 2.581 178.711 176.094 0.060 0.000 1.046 246 V CA 1.981 64.413 62.300 0.221 0.000 1.007 246 V CB -1.374 30.707 31.823 0.429 0.000 0.638 246 V HN 0.521 nan 8.190 nan 0.000 0.445 247 S N -0.424 115.323 115.700 0.077 0.000 2.406 247 S HA -0.348 4.620 4.470 0.828 0.000 0.242 247 S C 2.027 176.617 174.600 -0.016 0.000 1.079 247 S CA 2.322 60.543 58.200 0.034 0.000 1.133 247 S CB -0.410 62.813 63.200 0.039 0.000 1.005 247 S HN 0.661 nan 8.310 nan 0.000 0.443 248 E N 0.275 120.432 120.200 -0.072 0.000 2.110 248 E HA -0.067 4.780 4.350 0.828 0.000 0.193 248 E C 2.320 178.841 176.600 -0.132 0.000 0.988 248 E CA 0.900 57.236 56.400 -0.107 0.000 0.804 248 E CB -0.342 29.269 29.700 -0.148 0.000 0.745 248 E HN 0.374 nan 8.360 nan 0.000 0.458 249 R N 0.169 120.525 120.500 -0.239 0.000 2.148 249 R HA -0.028 4.809 4.340 0.828 0.000 0.227 249 R C 2.337 178.634 176.300 -0.006 0.000 1.103 249 R CA 0.375 56.357 56.100 -0.197 0.000 0.983 249 R CB -0.529 29.460 30.300 -0.518 0.000 0.874 249 R HN 0.014 nan 8.270 nan 0.000 0.451 250 V N 0.839 120.749 119.914 -0.006 0.000 2.283 250 V HA -0.204 4.413 4.120 0.828 0.000 0.243 250 V C 1.894 178.052 176.094 0.106 0.000 1.039 250 V CA 1.641 63.957 62.300 0.027 0.000 1.016 250 V CB -0.280 31.564 31.823 0.035 0.000 0.650 250 V HN 0.283 nan 8.190 nan 0.000 0.449 251 K N -0.144 120.298 120.400 0.070 0.000 2.147 251 K HA -0.231 4.586 4.320 0.828 0.000 0.205 251 K C 2.113 178.798 176.600 0.142 0.000 1.049 251 K CA 1.536 57.878 56.287 0.093 0.000 0.936 251 K CB -0.157 32.369 32.500 0.044 0.000 0.722 251 K HN 0.500 nan 8.250 nan 0.000 0.446 252 E N 0.294 120.567 120.200 0.121 0.000 2.085 252 E HA -0.208 4.639 4.350 0.828 0.000 0.194 252 E C 1.855 178.555 176.600 0.167 0.000 0.994 252 E CA 1.308 57.779 56.400 0.119 0.000 0.801 252 E CB 0.031 29.790 29.700 0.099 0.000 0.743 252 E HN 0.331 nan 8.360 nan 0.000 0.453 253 H N -1.199 117.917 119.070 0.076 0.000 2.389 253 H HA -0.081 4.972 4.556 0.829 0.000 0.299 253 H C 1.944 177.340 175.328 0.114 0.000 1.081 253 H CA 1.615 57.718 56.048 0.093 0.000 1.345 253 H CB -0.169 29.661 29.762 0.114 0.000 1.393 253 H HN 0.281 nan 8.280 nan 0.000 0.520 254 H N 0.400 119.555 119.070 0.142 0.000 2.270 254 H HA -0.141 4.912 4.556 0.828 0.000 0.299 254 H C 2.017 177.371 175.328 0.044 0.000 1.077 254 H CA 1.517 57.611 56.048 0.077 0.000 1.294 254 H CB 0.166 29.965 29.762 0.062 0.000 1.371 254 H HN 0.381 nan 8.280 nan 0.000 0.491 255 Q N 0.492 120.344 119.800 0.085 0.000 2.368 255 Q HA -0.105 4.732 4.340 0.828 0.000 0.210 255 Q C 1.008 176.990 176.000 -0.031 0.000 0.982 255 Q CA 1.558 57.365 55.803 0.006 0.000 0.884 255 Q CB 0.117 28.879 28.738 0.040 0.000 0.933 255 Q HN 0.420 nan 8.270 nan 0.000 0.460 256 S N -1.037 114.645 115.700 -0.031 0.000 2.952 256 S HA 0.171 5.138 4.470 0.828 0.000 0.251 256 S C -0.221 174.345 174.600 -0.057 0.000 1.021 256 S CA -0.689 57.480 58.200 -0.051 0.000 1.067 256 S CB 0.153 63.321 63.200 -0.054 0.000 1.002 256 S HN 0.219 nan 8.310 nan 0.000 0.574 257 L N 3.182 124.375 121.223 -0.049 0.000 2.513 257 L HA 0.436 5.273 4.340 0.828 0.000 0.272 257 L C -0.388 176.461 176.870 -0.034 0.000 1.187 257 L CA 0.751 55.575 54.840 -0.027 0.000 0.895 257 L CB 0.372 42.431 42.059 -0.001 0.000 1.147 257 L HN 0.200 nan 8.230 nan 0.000 0.483 258 D N 7.094 127.483 120.400 -0.019 0.000 2.443 258 D HA 0.326 5.463 4.640 0.828 0.000 0.221 258 D C -1.922 174.378 176.300 0.001 0.000 1.097 258 D CA -2.150 51.841 54.000 -0.014 0.000 0.865 258 D CB 1.645 42.437 40.800 -0.014 0.000 1.034 258 D HN 0.379 nan 8.370 nan 0.000 0.511 259 P HA -0.063 nan 4.420 nan 0.000 0.223 259 P C 0.704 178.011 177.300 0.010 0.000 1.144 259 P CA 0.643 63.747 63.100 0.008 0.000 0.783 259 P CB 0.442 32.141 31.700 -0.002 0.000 0.771 260 N N -1.746 116.956 118.700 0.004 0.000 2.300 260 N HA -0.045 5.192 4.740 0.828 0.000 0.179 260 N C 0.217 175.732 175.510 0.009 0.000 1.016 260 N CA 0.733 53.786 53.050 0.004 0.000 0.876 260 N CB -0.517 37.969 38.487 -0.002 0.000 0.979 260 N HN 0.096 nan 8.380 nan 0.000 0.432 261 C N 2.196 121.502 119.300 0.011 0.000 3.335 261 C HA 0.383 5.340 4.460 0.828 0.000 0.217 261 C C -2.480 172.527 174.990 0.029 0.000 1.330 261 C CA -1.633 57.393 59.018 0.014 0.000 1.470 261 C CB -0.455 27.287 27.740 0.004 0.000 1.806 261 C HN 0.150 nan 8.230 nan 0.000 0.468 262 P HA 0.184 nan 4.420 nan 0.000 0.263 262 P C 0.480 177.846 177.300 0.110 0.000 1.195 262 P CA 0.389 63.542 63.100 0.087 0.000 0.762 262 P CB 0.532 32.301 31.700 0.115 0.000 0.799 263 R N 1.728 122.296 120.500 0.114 0.000 2.246 263 R HA 0.096 4.934 4.340 0.828 0.000 0.199 263 R C 0.128 176.562 176.300 0.223 0.000 0.984 263 R CA 0.702 56.877 56.100 0.124 0.000 1.015 263 R CB -0.121 30.213 30.300 0.057 0.000 0.930 263 R HN 0.663 nan 8.270 nan 0.000 0.475 264 D N -3.009 117.547 120.400 0.259 0.000 2.804 264 D HA -0.079 5.058 4.640 0.828 0.000 0.309 264 D C 0.091 176.389 176.300 -0.004 0.000 1.311 264 D CA -0.768 53.329 54.000 0.161 0.000 0.765 264 D CB 0.063 40.925 40.800 0.103 0.000 1.293 264 D HN -0.136 nan 8.370 nan 0.000 0.434 265 L N -0.354 120.663 121.223 -0.343 0.000 2.083 265 L HA -0.083 4.754 4.340 0.828 0.000 0.209 265 L C 1.713 178.521 176.870 -0.103 0.000 1.083 265 L CA 2.070 56.742 54.840 -0.279 0.000 0.752 265 L CB -0.470 41.342 42.059 -0.412 0.000 0.899 265 L HN 0.644 nan 8.230 nan 0.000 0.433 266 T N -0.816 113.653 114.554 -0.143 0.000 2.788 266 T HA -0.178 4.669 4.350 0.828 0.000 0.268 266 T C 1.392 176.135 174.700 0.072 0.000 1.044 266 T CA 1.467 63.502 62.100 -0.109 0.000 1.139 266 T CB -0.295 68.358 68.868 -0.359 0.000 0.867 266 T HN 0.384 nan 8.240 nan 0.000 0.454 267 D N 0.524 121.040 120.400 0.192 0.000 2.097 267 D HA -0.036 5.101 4.640 0.828 0.000 0.197 267 D C 2.232 178.616 176.300 0.140 0.000 0.984 267 D CA 0.594 54.716 54.000 0.205 0.000 0.826 267 D CB -0.514 40.407 40.800 0.200 0.000 0.973 267 D HN 0.352 nan 8.370 nan 0.000 0.460 268 C N 0.241 119.632 119.300 0.151 0.000 2.419 268 C HA -0.025 4.932 4.460 0.828 0.000 0.283 268 C C 2.727 177.852 174.990 0.224 0.000 1.373 268 C CA 0.229 59.373 59.018 0.212 0.000 1.781 268 C CB -1.060 26.818 27.740 0.230 0.000 1.886 268 C HN 0.344 nan 8.230 nan 0.000 0.520 269 L N -0.795 120.506 121.223 0.130 0.000 2.209 269 L HA -0.020 4.817 4.340 0.828 0.000 0.207 269 L C 2.371 179.143 176.870 -0.164 0.000 1.094 269 L CA 0.511 55.331 54.840 -0.033 0.000 0.790 269 L CB -0.452 41.645 42.059 0.064 0.000 0.932 269 L HN 0.195 nan 8.230 nan 0.000 0.447 270 L N -0.624 120.588 121.223 -0.019 0.000 2.056 270 L HA -0.136 4.701 4.340 0.828 0.000 0.207 270 L C 2.500 179.359 176.870 -0.018 0.000 1.078 270 L CA 1.432 56.285 54.840 0.022 0.000 0.749 270 L CB -0.966 41.174 42.059 0.135 0.000 0.901 270 L HN -0.017 nan 8.230 nan 0.000 0.433 271 V N -0.579 119.326 119.914 -0.016 0.000 2.332 271 V HA -0.282 4.335 4.120 0.828 0.000 0.248 271 V C 2.578 178.596 176.094 -0.127 0.000 1.055 271 V CA 1.734 64.017 62.300 -0.030 0.000 1.038 271 V CB -0.416 31.421 31.823 0.023 0.000 0.651 271 V HN 0.374 nan 8.190 nan 0.000 0.450 272 E N -0.490 119.534 120.200 -0.293 0.000 2.208 272 E HA -0.180 4.667 4.350 0.828 0.000 0.193 272 E C 2.057 178.376 176.600 -0.470 0.000 0.988 272 E CA 1.180 57.261 56.400 -0.533 0.000 0.828 272 E CB -0.264 28.752 29.700 -1.140 0.000 0.763 272 E HN 0.602 nan 8.360 nan 0.000 0.478 273 M N -0.335 119.033 119.600 -0.385 0.000 2.254 273 M HA -0.054 4.923 4.480 0.828 0.000 0.265 273 M C 1.193 177.475 176.300 -0.029 0.000 1.066 273 M CA 1.538 56.751 55.300 -0.144 0.000 1.123 273 M CB 0.257 32.818 32.600 -0.066 0.000 1.388 273 M HN -0.051 nan 8.290 nan 0.000 0.425 274 E N -0.428 119.757 120.200 -0.025 0.000 2.472 274 E HA -0.015 4.832 4.350 0.828 0.000 0.196 274 E C 1.412 178.016 176.600 0.007 0.000 1.033 274 E CA 0.034 56.449 56.400 0.024 0.000 0.886 274 E CB 0.352 30.086 29.700 0.057 0.000 0.944 274 E HN 0.519 nan 8.360 nan 0.000 0.492 275 K N 0.710 121.094 120.400 -0.026 0.000 2.288 275 K HA -0.040 4.777 4.320 0.828 0.000 0.201 275 K C 0.835 177.435 176.600 0.001 0.000 1.048 275 K CA 0.763 57.036 56.287 -0.023 0.000 0.956 275 K CB 0.303 32.775 32.500 -0.047 0.000 0.746 275 K HN -0.010 nan 8.250 nan 0.000 0.461 276 E N 0.522 120.731 120.200 0.015 0.000 2.585 276 E HA 0.067 4.914 4.350 0.828 0.000 0.206 276 E C 0.556 177.201 176.600 0.075 0.000 1.007 276 E CA -0.008 56.421 56.400 0.048 0.000 1.028 276 E CB 0.676 30.410 29.700 0.057 0.000 1.087 276 E HN 0.174 nan 8.360 nan 0.000 0.455 277 K N 0.035 120.488 120.400 0.088 0.000 2.020 277 K HA -0.186 4.631 4.320 0.828 0.000 0.212 277 K C 1.612 178.295 176.600 0.139 0.000 1.050 277 K CA 1.374 57.730 56.287 0.115 0.000 0.929 277 K CB -0.121 32.466 32.500 0.145 0.000 0.714 277 K HN 0.147 nan 8.250 nan 0.000 0.443 278 H N 0.312 119.391 119.070 0.015 0.000 2.495 278 H HA 0.116 5.169 4.556 0.828 0.000 0.287 278 H C 0.265 175.601 175.328 0.013 0.000 1.033 278 H CA 0.333 56.389 56.048 0.013 0.000 1.307 278 H CB 0.050 29.819 29.762 0.010 0.000 1.401 278 H HN -0.026 nan 8.280 nan 0.000 0.555 279 S N -0.150 115.618 115.700 0.114 0.000 2.558 279 S HA 0.153 5.120 4.470 0.828 0.000 0.288 279 S C 1.421 176.040 174.600 0.033 0.000 1.318 279 S CA 0.054 58.292 58.200 0.064 0.000 1.056 279 S CB 1.123 64.357 63.200 0.057 0.000 0.853 279 S HN 0.538 nan 8.310 nan 0.000 0.505 280 A N 2.843 125.676 122.820 0.022 0.000 1.855 280 A HA 0.002 4.819 4.320 0.828 0.000 0.213 280 A C 1.005 178.595 177.584 0.011 0.000 1.195 280 A CA 0.607 52.650 52.037 0.009 0.000 0.610 280 A CB -0.336 18.668 19.000 0.006 0.000 0.837 280 A HN 0.818 nan 8.150 nan 0.000 0.444 281 E N 1.396 121.604 120.200 0.013 0.000 2.223 281 E HA 0.239 5.086 4.350 0.828 0.000 0.282 281 E C -0.923 175.686 176.600 0.014 0.000 1.046 281 E CA -0.408 55.998 56.400 0.010 0.000 0.857 281 E CB 0.576 30.280 29.700 0.006 0.000 1.055 281 E HN 0.162 nan 8.360 nan 0.000 0.409 282 R N 3.451 123.958 120.500 0.012 0.000 2.294 282 R HA 0.242 5.079 4.340 0.828 0.000 0.319 282 R C 0.738 177.029 176.300 -0.014 0.000 0.984 282 R CA -0.677 55.436 56.100 0.021 0.000 0.861 282 R CB 1.401 31.721 30.300 0.033 0.000 1.104 282 R HN 0.547 nan 8.270 nan 0.000 0.451 283 L N 3.253 124.456 121.223 -0.034 0.000 2.102 283 L HA 0.098 4.935 4.340 0.828 0.000 0.202 283 L C -0.149 176.534 176.870 -0.313 0.000 1.076 283 L CA 1.525 56.239 54.840 -0.210 0.000 0.761 283 L CB -0.017 41.846 42.059 -0.326 0.000 0.921 283 L HN 0.463 nan 8.230 nan 0.000 0.444 284 Y N -0.177 120.105 120.300 -0.031 0.000 2.328 284 Y HA 0.476 5.523 4.550 0.827 0.000 0.337 284 Y C 0.633 176.525 175.900 -0.014 0.000 1.008 284 Y CA -0.720 57.365 58.100 -0.025 0.000 1.129 284 Y CB 0.977 39.407 38.460 -0.049 0.000 1.185 284 Y HN 0.035 nan 8.280 nan 0.000 0.476 285 T N -1.022 113.603 114.554 0.119 0.000 2.938 285 T HA 0.302 5.149 4.350 0.828 0.000 0.285 285 T C 1.000 175.740 174.700 0.066 0.000 1.028 285 T CA -0.992 61.151 62.100 0.073 0.000 1.005 285 T CB 1.124 70.016 68.868 0.039 0.000 1.157 285 T HN 0.541 nan 8.240 nan 0.000 0.550 286 M N 0.517 120.128 119.600 0.019 0.000 2.229 286 M HA -0.013 4.964 4.480 0.828 0.000 0.264 286 M C 1.716 178.030 176.300 0.022 0.000 1.063 286 M CA 1.458 56.757 55.300 -0.003 0.000 1.114 286 M CB -1.424 31.143 32.600 -0.054 0.000 1.387 286 M HN 0.820 nan 8.290 nan 0.000 0.420 287 D N 0.116 120.530 120.400 0.025 0.000 2.117 287 D HA -0.084 5.053 4.640 0.828 0.000 0.198 287 D C 2.005 178.328 176.300 0.038 0.000 0.982 287 D CA 1.679 55.696 54.000 0.028 0.000 0.828 287 D CB -0.240 40.574 40.800 0.024 0.000 0.967 287 D HN 0.338 nan 8.370 nan 0.000 0.464 288 G N 0.174 109.006 108.800 0.052 0.000 2.422 288 G HA2 -0.196 4.261 3.960 0.828 0.000 0.218 288 G HA3 -0.196 4.261 3.960 0.828 0.000 0.218 288 G C 1.826 176.787 174.900 0.101 0.000 1.146 288 G CA 0.621 45.761 45.100 0.067 0.000 0.769 288 G HN 0.358 nan 8.290 nan 0.000 0.547 289 I N 1.370 122.012 120.570 0.120 0.000 2.333 289 I HA -0.119 4.548 4.170 0.828 0.000 0.246 289 I C 3.234 179.416 176.117 0.108 0.000 1.106 289 I CA 1.590 62.974 61.300 0.139 0.000 1.411 289 I CB -0.340 37.734 38.000 0.124 0.000 1.082 289 I HN 0.312 nan 8.210 nan 0.000 0.420 290 T N -1.171 113.435 114.554 0.088 0.000 2.708 290 T HA -0.141 4.706 4.350 0.828 0.000 0.266 290 T C 1.872 176.634 174.700 0.102 0.000 1.037 290 T CA 1.398 63.559 62.100 0.103 0.000 1.146 290 T CB -1.031 67.885 68.868 0.081 0.000 0.865 290 T HN 0.118 nan 8.240 nan 0.000 0.435 291 V N 2.292 122.223 119.914 0.028 0.000 2.287 291 V HA -0.219 4.398 4.120 0.828 0.000 0.248 291 V C 3.084 179.255 176.094 0.127 0.000 1.053 291 V CA 2.435 64.703 62.300 -0.052 0.000 1.027 291 V CB -1.530 30.239 31.823 -0.090 0.000 0.646 291 V HN 0.629 nan 8.190 nan 0.000 0.447 292 T N 0.011 114.654 114.554 0.148 0.000 2.720 292 T HA -0.178 4.669 4.350 0.828 0.000 0.268 292 T C 1.899 176.703 174.700 0.173 0.000 1.037 292 T CA 1.762 63.966 62.100 0.173 0.000 1.144 292 T CB -0.325 68.642 68.868 0.165 0.000 0.864 292 T HN 0.317 nan 8.240 nan 0.000 0.444 293 V N 1.619 121.627 119.914 0.156 0.000 2.323 293 V HA -0.073 4.544 4.120 0.828 0.000 0.244 293 V C 2.953 179.242 176.094 0.325 0.000 1.041 293 V CA 1.464 63.847 62.300 0.138 0.000 1.025 293 V CB -1.292 30.582 31.823 0.084 0.000 0.656 293 V HN 0.527 nan 8.190 nan 0.000 0.451 294 A N 0.099 123.160 122.820 0.400 0.000 1.908 294 A HA -0.292 4.525 4.320 0.828 0.000 0.218 294 A C 1.971 179.913 177.584 0.597 0.000 1.181 294 A CA 2.211 54.591 52.037 0.571 0.000 0.627 294 A CB -0.746 18.560 19.000 0.511 0.000 0.818 294 A HN 0.534 nan 8.150 nan 0.000 0.445 295 D N 0.011 120.725 120.400 0.523 0.000 2.103 295 D HA -0.170 4.967 4.640 0.828 0.000 0.190 295 D C 1.865 178.339 176.300 0.290 0.000 0.997 295 D CA 1.461 55.721 54.000 0.435 0.000 0.833 295 D CB -0.450 40.556 40.800 0.344 0.000 0.961 295 D HN 0.447 nan 8.370 nan 0.000 0.447 296 L N -0.379 120.990 121.223 0.243 0.000 2.201 296 L HA -0.118 4.720 4.340 0.828 0.000 0.212 296 L C 2.275 179.292 176.870 0.244 0.000 1.105 296 L CA 0.281 55.220 54.840 0.164 0.000 0.775 296 L CB -0.180 41.930 42.059 0.086 0.000 0.913 296 L HN -0.018 nan 8.230 nan 0.000 0.440 297 F N 0.074 120.114 119.950 0.149 0.000 2.084 297 F HA -0.239 4.783 4.527 0.825 0.000 0.296 297 F C 2.331 178.096 175.800 -0.059 0.000 1.111 297 F CA 1.102 59.234 58.000 0.220 0.000 1.224 297 F CB -0.667 38.620 39.000 0.479 0.000 0.991 297 F HN 0.031 nan 8.300 nan 0.000 0.471 298 F N 0.973 120.700 119.950 -0.372 0.000 2.051 298 F HA -0.043 4.988 4.527 0.841 0.000 0.296 298 F C 2.365 177.860 175.800 -0.509 0.000 1.122 298 F CA 1.816 59.214 58.000 -1.003 0.000 1.201 298 F CB -1.238 37.493 39.000 -0.450 0.000 0.978 298 F HN -0.033 nan 8.300 nan 0.000 0.472 299 A N 0.258 122.862 122.820 -0.359 0.000 1.902 299 A HA -0.014 4.803 4.320 0.828 0.000 0.217 299 A C 2.498 179.959 177.584 -0.205 0.000 1.181 299 A CA 1.568 53.381 52.037 -0.374 0.000 0.623 299 A CB -1.801 17.080 19.000 -0.198 0.000 0.818 299 A HN 0.524 nan 8.150 nan 0.000 0.443 300 G N -1.463 107.300 108.800 -0.062 0.000 2.462 300 G HA2 -0.088 4.370 3.960 0.828 0.000 0.220 300 G HA3 -0.088 4.370 3.960 0.828 0.000 0.220 300 G C 1.434 176.358 174.900 0.039 0.000 1.121 300 G CA 1.727 46.849 45.100 0.037 0.000 0.758 300 G HN 0.472 nan 8.290 nan 0.000 0.559 301 T N -0.350 114.182 114.554 -0.037 0.000 2.988 301 T HA 0.092 4.939 4.350 0.828 0.000 0.240 301 T C 2.134 176.787 174.700 -0.078 0.000 1.014 301 T CA 0.945 63.051 62.100 0.010 0.000 1.155 301 T CB 0.082 69.017 68.868 0.113 0.000 0.872 301 T HN 0.190 nan 8.240 nan 0.000 0.440 302 E N 1.512 121.572 120.200 -0.234 0.000 2.046 302 E HA -0.076 4.771 4.350 0.828 0.000 0.190 302 E C 2.422 178.755 176.600 -0.445 0.000 0.982 302 E CA 1.696 57.908 56.400 -0.313 0.000 0.800 302 E CB -0.531 28.918 29.700 -0.419 0.000 0.756 302 E HN 0.593 nan 8.360 nan 0.000 0.449 303 T N -2.217 112.062 114.554 -0.457 0.000 2.777 303 T HA -0.082 4.765 4.350 0.828 0.000 0.266 303 T C 1.997 176.607 174.700 -0.149 0.000 1.040 303 T CA 1.621 63.501 62.100 -0.366 0.000 1.141 303 T CB -0.843 67.867 68.868 -0.263 0.000 0.868 303 T HN 0.030 nan 8.240 nan 0.000 0.444 304 T N 2.076 116.586 114.554 -0.074 0.000 2.708 304 T HA -0.118 4.729 4.350 0.828 0.000 0.266 304 T C 2.333 177.042 174.700 0.016 0.000 1.037 304 T CA 1.556 63.665 62.100 0.015 0.000 1.146 304 T CB -0.705 68.200 68.868 0.062 0.000 0.865 304 T HN 0.513 nan 8.240 nan 0.000 0.435 305 S N 0.721 116.411 115.700 -0.016 0.000 2.359 305 S HA -0.190 4.778 4.470 0.828 0.000 0.224 305 S C 2.185 176.776 174.600 -0.016 0.000 1.035 305 S CA 2.124 60.316 58.200 -0.013 0.000 1.018 305 S CB -0.896 62.282 63.200 -0.037 0.000 0.876 305 S HN 0.584 nan 8.310 nan 0.000 0.448 306 T N 1.366 115.889 114.554 -0.050 0.000 2.708 306 T HA -0.085 4.762 4.350 0.828 0.000 0.266 306 T C 1.977 176.754 174.700 0.128 0.000 1.037 306 T CA 1.910 64.019 62.100 0.016 0.000 1.146 306 T CB -1.146 67.722 68.868 0.001 0.000 0.865 306 T HN 0.535 nan 8.240 nan 0.000 0.435 307 T N 2.536 117.153 114.554 0.104 0.000 2.684 307 T HA -0.022 4.825 4.350 0.828 0.000 0.267 307 T C 1.985 176.784 174.700 0.165 0.000 1.036 307 T CA 1.003 63.192 62.100 0.147 0.000 1.148 307 T CB -0.533 68.388 68.868 0.089 0.000 0.863 307 T HN 0.232 nan 8.240 nan 0.000 0.436 308 L N 0.129 121.425 121.223 0.122 0.000 2.093 308 L HA -0.027 4.810 4.340 0.828 0.000 0.208 308 L C 2.870 179.822 176.870 0.137 0.000 1.085 308 L CA 1.209 56.121 54.840 0.121 0.000 0.755 308 L CB -0.365 41.755 42.059 0.102 0.000 0.904 308 L HN 0.150 nan 8.230 nan 0.000 0.435 309 R N -0.962 119.614 120.500 0.127 0.000 2.073 309 R HA -0.191 4.646 4.340 0.828 0.000 0.229 309 R C 2.385 178.818 176.300 0.221 0.000 1.120 309 R CA 1.394 57.576 56.100 0.136 0.000 0.967 309 R CB -0.399 29.919 30.300 0.030 0.000 0.862 309 R HN 0.252 nan 8.270 nan 0.000 0.436 310 Y N -0.110 120.260 120.300 0.117 0.000 2.128 310 Y HA -0.183 4.866 4.550 0.832 0.000 0.284 310 Y C 2.305 178.225 175.900 0.034 0.000 1.154 310 Y CA 1.140 59.296 58.100 0.093 0.000 1.149 310 Y CB -0.265 38.264 38.460 0.114 0.000 0.976 310 Y HN 0.326 nan 8.280 nan 0.000 0.505 311 G N -0.422 108.524 108.800 0.243 0.000 2.450 311 G HA2 -0.261 4.196 3.960 0.828 0.000 0.220 311 G HA3 -0.261 4.196 3.960 0.828 0.000 0.220 311 G C 1.368 176.293 174.900 0.041 0.000 1.130 311 G CA 0.913 46.078 45.100 0.109 0.000 0.760 311 G HN 0.233 nan 8.290 nan 0.000 0.557 312 L N -0.238 121.032 121.223 0.078 0.000 2.109 312 L HA 0.159 4.996 4.340 0.828 0.000 0.207 312 L C 2.592 179.417 176.870 -0.075 0.000 1.086 312 L CA 0.877 55.744 54.840 0.046 0.000 0.760 312 L CB -0.822 41.315 42.059 0.129 0.000 0.910 312 L HN 0.231 nan 8.230 nan 0.000 0.437 313 L N -0.873 120.255 121.223 -0.159 0.000 2.093 313 L HA -0.129 4.708 4.340 0.828 0.000 0.208 313 L C 2.284 178.993 176.870 -0.268 0.000 1.085 313 L CA 1.549 56.145 54.840 -0.407 0.000 0.755 313 L CB -0.290 41.415 42.059 -0.590 0.000 0.904 313 L HN 0.171 nan 8.230 nan 0.000 0.435 314 I N -1.154 119.299 120.570 -0.195 0.000 2.202 314 I HA -0.317 4.350 4.170 0.828 0.000 0.242 314 I C 2.306 178.237 176.117 -0.309 0.000 1.091 314 I CA 1.296 62.389 61.300 -0.345 0.000 1.368 314 I CB -0.380 37.253 38.000 -0.611 0.000 1.058 314 I HN 0.217 nan 8.210 nan 0.000 0.410 315 L N -0.173 120.926 121.223 -0.208 0.000 2.131 315 L HA -0.208 4.629 4.340 0.828 0.000 0.210 315 L C 2.608 179.430 176.870 -0.080 0.000 1.092 315 L CA 1.314 56.096 54.840 -0.096 0.000 0.759 315 L CB -0.406 41.630 42.059 -0.037 0.000 0.903 315 L HN 0.320 nan 8.230 nan 0.000 0.435 316 M N -0.539 118.982 119.600 -0.131 0.000 2.296 316 M HA -0.197 4.780 4.480 0.828 0.000 0.265 316 M C 2.243 178.417 176.300 -0.209 0.000 1.064 316 M CA 1.407 56.624 55.300 -0.138 0.000 1.109 316 M CB -0.223 32.280 32.600 -0.161 0.000 1.396 316 M HN 0.130 nan 8.290 nan 0.000 0.430 317 K N 0.173 120.370 120.400 -0.340 0.000 2.217 317 K HA -0.103 4.714 4.320 0.828 0.000 0.202 317 K C -0.453 175.702 176.600 -0.742 0.000 1.051 317 K CA 0.944 56.880 56.287 -0.584 0.000 0.952 317 K CB 0.324 32.342 32.500 -0.803 0.000 0.736 317 K HN 0.215 nan 8.250 nan 0.000 0.453 318 Y N 0.469 120.715 120.300 -0.090 0.000 2.863 318 Y HA 0.282 5.328 4.550 0.828 0.000 0.348 318 Y C -2.027 173.874 175.900 0.001 0.000 1.028 318 Y CA -2.826 55.258 58.100 -0.027 0.000 1.213 318 Y CB 1.241 39.704 38.460 0.004 0.000 1.120 318 Y HN 0.070 nan 8.280 nan 0.000 0.598 319 P HA -0.232 nan 4.420 nan 0.000 0.217 319 P C 0.974 178.340 177.300 0.111 0.000 1.151 319 P CA 1.671 64.818 63.100 0.078 0.000 0.849 319 P CB 0.535 32.267 31.700 0.052 0.000 0.787 320 E N -0.813 119.465 120.200 0.131 0.000 2.204 320 E HA -0.103 4.744 4.350 0.828 0.000 0.194 320 E C 2.120 178.805 176.600 0.142 0.000 0.989 320 E CA 0.754 57.225 56.400 0.118 0.000 0.824 320 E CB -0.353 29.412 29.700 0.108 0.000 0.756 320 E HN 0.341 nan 8.360 nan 0.000 0.477 321 I N 0.828 121.522 120.570 0.205 0.000 2.333 321 I HA -0.191 4.476 4.170 0.828 0.000 0.246 321 I C 2.636 178.895 176.117 0.236 0.000 1.106 321 I CA 0.789 62.262 61.300 0.289 0.000 1.411 321 I CB -0.201 37.992 38.000 0.320 0.000 1.082 321 I HN 0.080 nan 8.210 nan 0.000 0.420 322 E N 1.346 121.620 120.200 0.122 0.000 2.058 322 E HA -0.318 4.529 4.350 0.828 0.000 0.194 322 E C 2.070 178.634 176.600 -0.060 0.000 0.997 322 E CA 1.723 58.113 56.400 -0.017 0.000 0.801 322 E CB -0.025 29.666 29.700 -0.014 0.000 0.746 322 E HN 0.447 nan 8.360 nan 0.000 0.450 323 E N 0.668 120.922 120.200 0.091 0.000 2.048 323 E HA -0.281 4.566 4.350 0.828 0.000 0.202 323 E C 2.072 178.724 176.600 0.088 0.000 1.021 323 E CA 1.759 58.245 56.400 0.144 0.000 0.825 323 E CB 0.005 29.770 29.700 0.109 0.000 0.756 323 E HN 0.108 nan 8.360 nan 0.000 0.454 324 K N 0.039 120.459 120.400 0.032 0.000 2.063 324 K HA -0.151 4.666 4.320 0.828 0.000 0.208 324 K C 2.316 178.923 176.600 0.010 0.000 1.048 324 K CA 1.423 57.654 56.287 -0.093 0.000 0.928 324 K CB -0.164 32.093 32.500 -0.404 0.000 0.713 324 K HN 0.206 nan 8.250 nan 0.000 0.442 325 L N 0.189 121.500 121.223 0.148 0.000 2.042 325 L HA -0.243 4.594 4.340 0.828 0.000 0.210 325 L C 2.466 179.373 176.870 0.061 0.000 1.076 325 L CA 1.190 56.115 54.840 0.142 0.000 0.749 325 L CB -0.534 41.556 42.059 0.052 0.000 0.893 325 L HN 0.329 nan 8.230 nan 0.000 0.432 326 H N -0.207 118.915 119.070 0.086 0.000 2.353 326 H HA -0.179 4.875 4.556 0.830 0.000 0.300 326 H C 2.218 177.562 175.328 0.026 0.000 1.090 326 H CA 1.820 57.896 56.048 0.047 0.000 1.327 326 H CB -0.135 29.650 29.762 0.040 0.000 1.383 326 H HN 0.474 nan 8.280 nan 0.000 0.508 327 E N 1.124 121.411 120.200 0.144 0.000 2.106 327 E HA -0.151 4.697 4.350 0.828 0.000 0.192 327 E C 2.071 178.705 176.600 0.057 0.000 0.984 327 E CA 1.562 58.005 56.400 0.071 0.000 0.806 327 E CB -0.248 29.471 29.700 0.031 0.000 0.750 327 E HN 0.526 nan 8.360 nan 0.000 0.458 328 E N 0.010 120.250 120.200 0.066 0.000 2.152 328 E HA -0.074 4.774 4.350 0.828 0.000 0.192 328 E C 2.036 178.686 176.600 0.083 0.000 0.983 328 E CA 0.985 57.430 56.400 0.076 0.000 0.818 328 E CB -0.067 29.700 29.700 0.111 0.000 0.758 328 E HN 0.426 nan 8.360 nan 0.000 0.467 329 I N 1.349 121.971 120.570 0.088 0.000 2.252 329 I HA -0.239 4.428 4.170 0.828 0.000 0.245 329 I C 1.753 177.897 176.117 0.045 0.000 1.102 329 I CA 0.981 62.322 61.300 0.068 0.000 1.385 329 I CB -0.087 37.956 38.000 0.072 0.000 1.064 329 I HN 0.031 nan 8.210 nan 0.000 0.414 330 D N 0.264 120.690 120.400 0.044 0.000 2.178 330 D HA -0.167 4.970 4.640 0.828 0.000 0.202 330 D C 2.182 178.493 176.300 0.018 0.000 0.974 330 D CA 0.958 54.968 54.000 0.017 0.000 0.841 330 D CB -0.126 40.682 40.800 0.013 0.000 0.953 330 D HN 0.229 nan 8.370 nan 0.000 0.478 331 R N 0.232 120.750 120.500 0.029 0.000 2.052 331 R HA -0.031 4.806 4.340 0.828 0.000 0.226 331 R C 2.038 178.357 176.300 0.033 0.000 1.145 331 R CA 0.916 57.033 56.100 0.027 0.000 0.952 331 R CB -0.216 30.101 30.300 0.030 0.000 0.847 331 R HN -0.034 nan 8.270 nan 0.000 0.431 332 V N 0.464 120.406 119.914 0.047 0.000 2.346 332 V HA -0.123 4.494 4.120 0.828 0.000 0.244 332 V C 2.116 178.241 176.094 0.052 0.000 1.037 332 V CA 1.657 63.990 62.300 0.055 0.000 1.029 332 V CB -0.148 31.722 31.823 0.079 0.000 0.663 332 V HN 0.333 nan 8.190 nan 0.000 0.454 333 I N -1.156 119.444 120.570 0.049 0.000 3.172 333 I HA 0.449 5.116 4.170 0.828 0.000 0.278 333 I C 1.231 177.359 176.117 0.019 0.000 1.174 333 I CA 0.868 62.193 61.300 0.042 0.000 1.445 333 I CB -0.064 37.963 38.000 0.045 0.000 1.175 333 I HN 0.459 nan 8.210 nan 0.000 0.447 334 G N 1.842 110.646 108.800 0.006 0.000 2.756 334 G HA2 -0.156 4.301 3.960 0.828 0.000 0.678 334 G HA3 -0.156 4.301 3.960 0.828 0.000 0.678 334 G C -2.220 172.652 174.900 -0.048 0.000 1.349 334 G CA -0.286 44.806 45.100 -0.013 0.000 0.847 334 G HN 0.073 nan 8.290 nan 0.000 0.548 335 P HA 0.017 nan 4.420 nan 0.000 0.234 335 P C 1.212 178.416 177.300 -0.159 0.000 1.167 335 P CA 2.201 65.225 63.100 -0.127 0.000 0.763 335 P CB 0.128 31.772 31.700 -0.094 0.000 0.835 336 S N -3.242 112.418 115.700 -0.067 0.000 2.648 336 S HA 0.134 5.102 4.470 0.828 0.000 0.270 336 S C 0.987 175.621 174.600 0.056 0.000 1.082 336 S CA -0.454 57.751 58.200 0.008 0.000 1.116 336 S CB -0.106 63.109 63.200 0.024 0.000 1.040 336 S HN -0.123 nan 8.310 nan 0.000 0.572 337 R N 2.071 122.592 120.500 0.035 0.000 2.298 337 R HA 0.362 5.199 4.340 0.828 0.000 0.310 337 R C -0.457 175.887 176.300 0.073 0.000 1.068 337 R CA -0.687 55.444 56.100 0.052 0.000 0.957 337 R CB 0.359 30.683 30.300 0.040 0.000 1.003 337 R HN 0.539 nan 8.270 nan 0.000 0.454 338 I N 7.579 128.201 120.570 0.087 0.000 2.741 338 I HA -0.008 4.659 4.170 0.828 0.000 0.288 338 I C -1.913 174.263 176.117 0.098 0.000 1.192 338 I CA -1.045 60.317 61.300 0.102 0.000 1.426 338 I CB 0.618 38.673 38.000 0.092 0.000 1.367 338 I HN 0.538 nan 8.210 nan 0.000 0.563 339 P HA 0.140 nan 4.420 nan 0.000 0.265 339 P C -1.253 176.142 177.300 0.159 0.000 1.187 339 P CA 0.018 63.184 63.100 0.110 0.000 0.766 339 P CB 0.666 32.387 31.700 0.034 0.000 0.820 340 A N 2.559 125.504 122.820 0.209 0.000 2.423 340 A HA 0.514 5.331 4.320 0.828 0.000 0.304 340 A C 1.186 178.924 177.584 0.256 0.000 1.104 340 A CA -0.849 51.302 52.037 0.189 0.000 0.757 340 A CB 0.557 19.628 19.000 0.119 0.000 1.313 340 A HN 0.609 nan 8.150 nan 0.000 0.423 341 I N -0.544 120.117 120.570 0.153 0.000 2.493 341 I HA -0.159 4.509 4.170 0.828 0.000 0.254 341 I C 1.863 177.930 176.117 -0.084 0.000 1.160 341 I CA 1.845 63.154 61.300 0.015 0.000 1.445 341 I CB -0.332 37.658 38.000 -0.016 0.000 1.086 341 I HN 0.766 nan 8.210 nan 0.000 0.433 342 K N 0.730 121.127 120.400 -0.005 0.000 2.515 342 K HA -0.084 4.733 4.320 0.828 0.000 0.196 342 K C 0.630 177.227 176.600 -0.004 0.000 1.038 342 K CA 1.152 57.428 56.287 -0.018 0.000 0.967 342 K CB -0.344 32.161 32.500 0.007 0.000 0.780 342 K HN 0.352 nan 8.250 nan 0.000 0.483 343 D N 1.477 121.907 120.400 0.049 0.000 2.323 343 D HA -0.056 5.081 4.640 0.828 0.000 0.209 343 D C 1.787 178.124 176.300 0.062 0.000 0.973 343 D CA 0.378 54.450 54.000 0.120 0.000 0.874 343 D CB 0.065 41.026 40.800 0.269 0.000 0.930 343 D HN 0.318 nan 8.370 nan 0.000 0.521 344 R N 1.308 121.666 120.500 -0.236 0.000 2.080 344 R HA -0.192 4.645 4.340 0.828 0.000 0.236 344 R C 2.386 178.573 176.300 -0.188 0.000 1.137 344 R CA 1.776 57.608 56.100 -0.448 0.000 0.943 344 R CB -0.111 29.706 30.300 -0.804 0.000 0.846 344 R HN 0.207 nan 8.270 nan 0.000 0.431 345 Q N -0.364 119.344 119.800 -0.152 0.000 2.242 345 Q HA -0.246 4.591 4.340 0.828 0.000 0.211 345 Q C 1.136 177.129 176.000 -0.011 0.000 0.992 345 Q CA 2.115 57.875 55.803 -0.071 0.000 0.889 345 Q CB -0.167 28.541 28.738 -0.050 0.000 0.913 345 Q HN 0.284 nan 8.270 nan 0.000 0.422 346 E N -0.446 119.762 120.200 0.013 0.000 2.481 346 E HA 0.267 5.114 4.350 0.828 0.000 0.198 346 E C -0.208 176.441 176.600 0.083 0.000 1.027 346 E CA 0.131 56.560 56.400 0.048 0.000 0.900 346 E CB 0.634 30.364 29.700 0.050 0.000 0.993 346 E HN 0.364 nan 8.360 nan 0.000 0.482 347 M N 1.196 120.856 119.600 0.101 0.000 2.808 347 M HA 0.236 5.213 4.480 0.828 0.000 0.225 347 M C -1.962 174.432 176.300 0.156 0.000 1.103 347 M CA -1.535 53.862 55.300 0.161 0.000 0.982 347 M CB 1.450 34.205 32.600 0.258 0.000 1.314 347 M HN -0.141 nan 8.290 nan 0.000 0.505 348 P HA -0.181 nan 4.420 nan 0.000 0.219 348 P C 1.109 178.558 177.300 0.247 0.000 1.150 348 P CA 1.343 64.555 63.100 0.187 0.000 0.814 348 P CB 0.113 31.928 31.700 0.193 0.000 0.787 349 Y N 0.537 120.909 120.300 0.121 0.000 2.200 349 Y HA -0.116 4.935 4.550 0.835 0.000 0.290 349 Y C 2.713 178.693 175.900 0.133 0.000 1.137 349 Y CA 1.594 59.763 58.100 0.114 0.000 1.163 349 Y CB -0.876 37.632 38.460 0.080 0.000 0.988 349 Y HN -0.221 nan 8.280 nan 0.000 0.518 350 M N 0.194 119.904 119.600 0.183 0.000 2.086 350 M HA -0.171 4.806 4.480 0.828 0.000 0.261 350 M C 1.876 178.264 176.300 0.146 0.000 1.067 350 M CA 2.245 57.630 55.300 0.141 0.000 1.116 350 M CB -0.696 32.032 32.600 0.213 0.000 1.348 350 M HN 0.201 nan 8.290 nan 0.000 0.407 351 D N -0.262 120.224 120.400 0.143 0.000 2.133 351 D HA -0.150 4.988 4.640 0.828 0.000 0.195 351 D C 1.846 178.195 176.300 0.082 0.000 0.997 351 D CA 1.909 55.904 54.000 -0.009 0.000 0.840 351 D CB -0.209 40.365 40.800 -0.377 0.000 0.947 351 D HN 0.484 nan 8.370 nan 0.000 0.452 352 A N -0.216 122.709 122.820 0.174 0.000 1.930 352 A HA -0.068 4.749 4.320 0.828 0.000 0.217 352 A C 2.598 180.201 177.584 0.031 0.000 1.175 352 A CA 1.350 53.515 52.037 0.214 0.000 0.627 352 A CB -0.667 18.435 19.000 0.170 0.000 0.815 352 A HN 0.198 nan 8.150 nan 0.000 0.443 353 V N -0.391 119.476 119.914 -0.078 0.000 2.407 353 V HA -0.212 4.406 4.120 0.828 0.000 0.248 353 V C 2.554 178.701 176.094 0.089 0.000 1.055 353 V CA 1.927 64.200 62.300 -0.046 0.000 1.049 353 V CB -0.567 31.199 31.823 -0.095 0.000 0.662 353 V HN 0.370 nan 8.190 nan 0.000 0.455 354 V N -0.535 119.434 119.914 0.092 0.000 2.358 354 V HA -0.253 4.364 4.120 0.828 0.000 0.246 354 V C 2.310 178.410 176.094 0.010 0.000 1.047 354 V CA 2.121 64.477 62.300 0.093 0.000 1.035 354 V CB -0.776 31.121 31.823 0.123 0.000 0.658 354 V HN 0.608 nan 8.190 nan 0.000 0.452 355 H N -0.223 118.704 119.070 -0.238 0.000 2.357 355 H HA -0.126 4.933 4.556 0.837 0.000 0.301 355 H C 2.270 177.425 175.328 -0.289 0.000 1.082 355 H CA 1.737 57.407 56.048 -0.629 0.000 1.342 355 H CB -0.081 28.676 29.762 -1.676 0.000 1.389 355 H HN 0.402 nan 8.280 nan 0.000 0.511 356 E N 0.670 120.856 120.200 -0.023 0.000 2.153 356 E HA -0.099 4.748 4.350 0.828 0.000 0.194 356 E C 1.934 178.719 176.600 0.310 0.000 0.988 356 E CA 0.762 57.258 56.400 0.159 0.000 0.811 356 E CB -0.334 29.276 29.700 -0.151 0.000 0.746 356 E HN 0.475 nan 8.360 nan 0.000 0.466 357 I N 0.367 121.148 120.570 0.353 0.000 2.179 357 I HA -0.333 4.334 4.170 0.828 0.000 0.242 357 I C 2.408 178.686 176.117 0.268 0.000 1.088 357 I CA 1.525 63.052 61.300 0.378 0.000 1.357 357 I CB -0.263 37.889 38.000 0.253 0.000 1.051 357 I HN 0.194 nan 8.210 nan 0.000 0.409 358 Q N -0.083 119.848 119.800 0.218 0.000 2.124 358 Q HA -0.214 4.623 4.340 0.828 0.000 0.202 358 Q C 2.337 178.411 176.000 0.123 0.000 0.977 358 Q CA 1.200 57.083 55.803 0.133 0.000 0.850 358 Q CB -0.244 28.574 28.738 0.132 0.000 0.901 358 Q HN 0.393 nan 8.270 nan 0.000 0.429 359 R N 0.153 120.815 120.500 0.270 0.000 2.066 359 R HA -0.138 4.699 4.340 0.828 0.000 0.232 359 R C 2.088 178.515 176.300 0.211 0.000 1.131 359 R CA 1.176 57.396 56.100 0.199 0.000 0.955 359 R CB -0.266 30.165 30.300 0.219 0.000 0.851 359 R HN 0.260 nan 8.270 nan 0.000 0.432 360 F N 2.133 122.159 119.950 0.127 0.000 2.134 360 F HA -0.161 4.859 4.527 0.822 0.000 0.299 360 F C 2.042 177.924 175.800 0.137 0.000 1.097 360 F CA 1.761 59.869 58.000 0.181 0.000 1.264 360 F CB -0.131 39.041 39.000 0.287 0.000 1.001 360 F HN 0.111 nan 8.300 nan 0.000 0.479 361 I N -1.059 119.503 120.570 -0.013 0.000 3.419 361 I HA 0.075 4.742 4.170 0.828 0.000 0.286 361 I C 0.742 176.732 176.117 -0.211 0.000 1.268 361 I CA 0.853 61.962 61.300 -0.318 0.000 1.414 361 I CB -1.498 36.209 38.000 -0.490 0.000 1.074 361 I HN 0.231 nan 8.210 nan 0.000 0.457 362 T N 0.311 114.783 114.554 -0.135 0.000 3.290 362 T HA -0.236 4.611 4.350 0.828 0.000 0.422 362 T C 0.635 175.260 174.700 -0.124 0.000 0.771 362 T CA 0.897 62.902 62.100 -0.157 0.000 2.100 362 T CB -2.090 66.619 68.868 -0.264 0.000 1.676 362 T HN 0.540 nan 8.240 nan 0.000 0.613 363 L N 1.732 122.907 121.223 -0.080 0.000 2.083 363 L HA 0.268 5.105 4.340 0.828 0.000 0.209 363 L C 1.592 178.486 176.870 0.039 0.000 1.083 363 L CA 2.127 56.989 54.840 0.036 0.000 0.752 363 L CB -0.112 41.981 42.059 0.058 0.000 0.899 363 L HN 0.986 nan 8.230 nan 0.000 0.433 364 V N 1.091 120.959 119.914 -0.077 0.000 2.315 364 V HA 0.404 5.021 4.120 0.828 0.000 0.265 364 V C -1.891 174.095 176.094 -0.179 0.000 1.019 364 V CA -1.184 61.025 62.300 -0.151 0.000 0.824 364 V CB 0.919 32.620 31.823 -0.204 0.000 1.072 364 V HN 0.183 nan 8.190 nan 0.000 0.448 365 P HA 0.077 nan 4.420 nan 0.000 0.235 365 P C 0.821 178.058 177.300 -0.105 0.000 1.177 365 P CA 0.542 63.555 63.100 -0.145 0.000 0.785 365 P CB 0.581 32.191 31.700 -0.151 0.000 0.885 366 S N -0.461 115.180 115.700 -0.098 0.000 2.575 366 S HA 0.128 5.095 4.470 0.828 0.000 0.237 366 S C 0.433 174.969 174.600 -0.107 0.000 0.975 366 S CA -0.374 57.802 58.200 -0.039 0.000 0.960 366 S CB -0.772 62.459 63.200 0.052 0.000 0.822 366 S HN 0.152 nan 8.310 nan 0.000 0.472 367 N N 0.604 119.209 118.700 -0.160 0.000 6.750 367 N HA -0.199 5.038 4.740 0.828 0.000 0.412 367 N C -1.084 174.283 175.510 -0.238 0.000 0.937 367 N CA 0.621 53.568 53.050 -0.172 0.000 1.334 367 N CB -0.695 37.723 38.487 -0.116 0.000 0.815 367 N HN 0.194 nan 8.380 nan 0.000 0.330 368 L N 2.103 123.202 121.223 -0.207 0.000 2.343 368 L HA 0.531 5.368 4.340 0.828 0.000 0.275 368 L C -1.531 175.279 176.870 -0.100 0.000 1.056 368 L CA -1.272 53.428 54.840 -0.233 0.000 0.804 368 L CB 0.568 42.451 42.059 -0.293 0.000 1.203 368 L HN 0.446 nan 8.230 nan 0.000 0.440 369 P HA 0.112 nan 4.420 nan 0.000 0.271 369 P C -0.714 176.533 177.300 -0.089 0.000 1.216 369 P CA 0.036 63.100 63.100 -0.060 0.000 0.776 369 P CB 0.585 32.251 31.700 -0.057 0.000 0.881 370 H N 0.790 119.742 119.070 -0.197 0.000 2.630 370 H HA 0.444 5.493 4.556 0.821 0.000 0.343 370 H C 0.227 175.451 175.328 -0.173 0.000 1.232 370 H CA -0.546 55.391 56.048 -0.186 0.000 1.294 370 H CB 2.103 31.757 29.762 -0.180 0.000 1.746 370 H HN 0.553 nan 8.280 nan 0.000 0.593 371 E N -0.065 120.132 120.200 -0.005 0.000 2.390 371 E HA 0.539 5.386 4.350 0.828 0.000 0.277 371 E C -1.653 174.996 176.600 0.081 0.000 0.939 371 E CA -1.224 55.163 56.400 -0.021 0.000 0.769 371 E CB 1.761 31.433 29.700 -0.047 0.000 1.251 371 E HN 0.633 nan 8.360 nan 0.000 0.450 372 A N 2.089 124.972 122.820 0.106 0.000 2.484 372 A HA 0.198 5.015 4.320 0.828 0.000 0.268 372 A C 1.116 178.760 177.584 0.100 0.000 1.114 372 A CA 0.379 52.543 52.037 0.212 0.000 0.780 372 A CB -0.138 18.980 19.000 0.197 0.000 1.061 372 A HN 0.738 nan 8.150 nan 0.000 0.505 373 T N 0.039 114.644 114.554 0.086 0.000 3.035 373 T HA 0.106 4.953 4.350 0.828 0.000 0.268 373 T C 0.775 175.500 174.700 0.040 0.000 1.109 373 T CA 1.059 63.188 62.100 0.047 0.000 1.119 373 T CB -0.141 68.752 68.868 0.042 0.000 0.900 373 T HN 0.659 nan 8.240 nan 0.000 0.503 374 R N 0.514 121.041 120.500 0.045 0.000 2.643 374 R HA 0.398 5.235 4.340 0.828 0.000 0.269 374 R C -2.268 174.064 176.300 0.054 0.000 1.037 374 R CA -0.854 55.269 56.100 0.038 0.000 0.894 374 R CB 0.886 31.200 30.300 0.022 0.000 1.238 374 R HN -0.108 nan 8.270 nan 0.000 0.459 375 D N 1.657 122.087 120.400 0.050 0.000 2.554 375 D HA 0.089 5.226 4.640 0.828 0.000 0.251 375 D C -0.614 175.730 176.300 0.072 0.000 1.213 375 D CA 1.329 55.365 54.000 0.059 0.000 0.900 375 D CB 0.424 41.252 40.800 0.048 0.000 1.135 375 D HN 0.371 nan 8.370 nan 0.000 0.522 376 T N 2.465 117.081 114.554 0.103 0.000 2.908 376 T HA 0.575 5.422 4.350 0.828 0.000 0.290 376 T C 0.095 174.893 174.700 0.162 0.000 1.034 376 T CA -0.636 61.541 62.100 0.128 0.000 1.010 376 T CB 1.260 70.195 68.868 0.112 0.000 1.068 376 T HN 0.039 nan 8.240 nan 0.000 0.481 377 I N 2.800 123.486 120.570 0.194 0.000 2.371 377 I HA 0.389 5.057 4.170 0.828 0.000 0.282 377 I C -1.006 175.261 176.117 0.250 0.000 1.031 377 I CA -0.428 60.985 61.300 0.188 0.000 1.180 377 I CB 0.382 38.454 38.000 0.120 0.000 1.336 377 I HN 0.495 nan 8.210 nan 0.000 0.467 378 F N 7.116 127.074 119.950 0.014 0.000 2.426 378 F HA 0.608 5.632 4.527 0.827 0.000 0.348 378 F C 1.023 176.813 175.800 -0.017 0.000 1.124 378 F CA -0.265 57.650 58.000 -0.141 0.000 1.008 378 F CB 0.337 39.215 39.000 -0.203 0.000 1.139 378 F HN 0.545 nan 8.300 nan 0.000 0.452 379 R N 2.887 123.048 120.500 -0.564 0.000 3.950 379 R HA -0.248 4.589 4.340 0.828 0.000 0.351 379 R C 0.861 176.984 176.300 -0.296 0.000 0.245 379 R CA 1.457 57.296 56.100 -0.435 0.000 1.155 379 R CB -1.811 28.218 30.300 -0.452 0.000 0.980 379 R HN 0.876 nan 8.270 nan 0.000 0.569 380 G N 0.052 108.557 108.800 -0.492 0.000 3.735 380 G HA2 0.428 4.885 3.960 0.828 0.000 0.283 380 G HA3 0.428 4.885 3.960 0.828 0.000 0.283 380 G C -0.731 173.969 174.900 -0.334 0.000 1.007 380 G CA -0.216 44.647 45.100 -0.396 0.000 0.821 380 G HN 0.191 nan 8.290 nan 0.000 0.505 381 Y N -0.485 119.840 120.300 0.041 0.000 2.420 381 Y HA 0.601 5.647 4.550 0.827 0.000 0.334 381 Y C 0.031 175.973 175.900 0.070 0.000 1.094 381 Y CA -1.764 56.370 58.100 0.056 0.000 1.126 381 Y CB 1.794 40.294 38.460 0.065 0.000 1.217 381 Y HN -0.056 nan 8.280 nan 0.000 0.462 382 L N 3.507 124.863 121.223 0.221 0.000 2.331 382 L HA 0.468 5.305 4.340 0.828 0.000 0.278 382 L C -1.090 175.851 176.870 0.119 0.000 1.106 382 L CA -0.084 54.843 54.840 0.146 0.000 0.824 382 L CB 0.109 42.230 42.059 0.104 0.000 1.142 382 L HN 0.471 nan 8.230 nan 0.000 0.443 383 I N 7.747 128.382 120.570 0.109 0.000 2.428 383 I HA 0.381 5.048 4.170 0.828 0.000 0.279 383 I C -2.095 174.060 176.117 0.063 0.000 1.040 383 I CA -1.768 59.565 61.300 0.054 0.000 1.171 383 I CB 0.986 39.021 38.000 0.057 0.000 1.312 383 I HN 0.522 nan 8.210 nan 0.000 0.470 384 P HA -0.052 nan 4.420 nan 0.000 0.267 384 P C -0.269 177.051 177.300 0.033 0.000 1.201 384 P CA -0.441 62.679 63.100 0.034 0.000 0.775 384 P CB 0.484 32.197 31.700 0.021 0.000 0.854 385 K N 1.967 122.390 120.400 0.037 0.000 2.530 385 K HA 0.064 4.882 4.320 0.828 0.000 0.280 385 K C 1.054 177.664 176.600 0.017 0.000 1.004 385 K CA 1.123 57.430 56.287 0.034 0.000 1.071 385 K CB -0.996 31.521 32.500 0.029 0.000 0.876 385 K HN 0.770 nan 8.250 nan 0.000 0.487 386 G N 2.757 111.565 108.800 0.014 0.000 2.153 386 G HA2 -0.260 4.197 3.960 0.828 0.000 0.252 386 G HA3 -0.260 4.197 3.960 0.828 0.000 0.252 386 G C 0.110 174.989 174.900 -0.035 0.000 0.994 386 G CA 0.481 45.577 45.100 -0.008 0.000 0.698 386 G HN 0.701 nan 8.290 nan 0.000 0.521 387 T N 0.820 115.344 114.554 -0.051 0.000 2.867 387 T HA 0.363 5.210 4.350 0.828 0.000 0.297 387 T C 0.977 175.592 174.700 -0.142 0.000 0.989 387 T CA -0.025 62.008 62.100 -0.112 0.000 1.159 387 T CB 1.713 70.497 68.868 -0.139 0.000 0.928 387 T HN 0.368 nan 8.240 nan 0.000 0.538 388 V N 5.082 124.897 119.914 -0.165 0.000 2.572 388 V HA 0.160 4.777 4.120 0.828 0.000 0.291 388 V C 0.350 176.279 176.094 -0.275 0.000 1.039 388 V CA -0.145 62.049 62.300 -0.176 0.000 1.055 388 V CB 1.151 32.886 31.823 -0.147 0.000 0.969 388 V HN 0.620 nan 8.190 nan 0.000 0.482 389 V N 5.879 125.613 119.914 -0.301 0.000 2.448 389 V HA 0.407 5.024 4.120 0.828 0.000 0.295 389 V C -0.282 175.576 176.094 -0.393 0.000 1.025 389 V CA -0.498 61.512 62.300 -0.484 0.000 0.859 389 V CB 2.093 33.452 31.823 -0.772 0.000 0.988 389 V HN 0.582 nan 8.190 nan 0.000 0.431 390 V N 7.642 127.276 119.914 -0.467 0.000 2.284 390 V HA 0.359 4.976 4.120 0.828 0.000 0.274 390 V C -2.421 173.410 176.094 -0.439 0.000 1.023 390 V CA -1.656 60.415 62.300 -0.383 0.000 0.808 390 V CB 1.691 33.288 31.823 -0.377 0.000 1.035 390 V HN 0.766 nan 8.190 nan 0.000 0.445 391 P HA 0.218 nan 4.420 nan 0.000 0.245 391 P C 0.404 177.553 177.300 -0.252 0.000 1.740 391 P CA -0.246 62.635 63.100 -0.364 0.000 1.125 391 P CB 0.013 31.461 31.700 -0.421 0.000 1.747 392 T N 0.604 115.023 114.554 -0.225 0.000 2.908 392 T HA 0.072 4.919 4.350 0.828 0.000 0.301 392 T C 1.247 175.860 174.700 -0.145 0.000 1.019 392 T CA -0.115 61.900 62.100 -0.143 0.000 1.152 392 T CB 0.404 69.221 68.868 -0.086 0.000 0.966 392 T HN 0.150 nan 8.240 nan 0.000 0.540 393 L N 1.682 122.831 121.223 -0.123 0.000 2.253 393 L HA 0.097 4.934 4.340 0.828 0.000 0.205 393 L C 2.637 179.448 176.870 -0.099 0.000 1.078 393 L CA 0.656 55.429 54.840 -0.112 0.000 0.805 393 L CB -0.480 41.502 42.059 -0.128 0.000 0.963 393 L HN 0.775 nan 8.230 nan 0.000 0.459 394 D N 0.301 120.623 120.400 -0.129 0.000 2.149 394 D HA -0.217 4.920 4.640 0.828 0.000 0.198 394 D C 2.022 178.258 176.300 -0.108 0.000 0.990 394 D CA 1.742 55.640 54.000 -0.170 0.000 0.839 394 D CB -0.454 40.187 40.800 -0.266 0.000 0.948 394 D HN 0.324 nan 8.370 nan 0.000 0.460 395 S N 0.024 115.623 115.700 -0.168 0.000 2.419 395 S HA -0.116 4.851 4.470 0.828 0.000 0.233 395 S C 2.144 176.728 174.600 -0.027 0.000 1.016 395 S CA 1.101 59.147 58.200 -0.256 0.000 0.974 395 S CB -0.701 61.973 63.200 -0.877 0.000 0.786 395 S HN 0.216 nan 8.310 nan 0.000 0.492 396 V N 1.641 121.574 119.914 0.031 0.000 2.379 396 V HA 0.091 4.708 4.120 0.828 0.000 0.243 396 V C 2.455 178.751 176.094 0.337 0.000 1.035 396 V CA 1.328 63.747 62.300 0.198 0.000 1.035 396 V CB -0.690 31.213 31.823 0.134 0.000 0.673 396 V HN 0.437 nan 8.190 nan 0.000 0.457 397 L N -1.521 119.838 121.223 0.227 0.000 2.291 397 L HA -0.080 4.757 4.340 0.828 0.000 0.214 397 L C 1.752 178.748 176.870 0.210 0.000 1.120 397 L CA 1.472 56.436 54.840 0.206 0.000 0.799 397 L CB -0.284 41.843 42.059 0.114 0.000 0.925 397 L HN 0.375 nan 8.230 nan 0.000 0.446 398 Y N -1.125 119.177 120.300 0.003 0.000 2.607 398 Y HA 0.087 5.128 4.550 0.819 0.000 0.266 398 Y C 0.788 176.738 175.900 0.084 0.000 1.178 398 Y CA -0.847 57.248 58.100 -0.009 0.000 1.226 398 Y CB 0.374 38.813 38.460 -0.034 0.000 1.144 398 Y HN 0.061 nan 8.280 nan 0.000 0.528 399 D N 1.992 122.567 120.400 0.290 0.000 2.581 399 D HA -0.114 5.023 4.640 0.828 0.000 0.238 399 D C 0.626 176.955 176.300 0.048 0.000 1.145 399 D CA 0.393 54.503 54.000 0.183 0.000 0.866 399 D CB 0.651 41.572 40.800 0.201 0.000 1.151 399 D HN 0.500 nan 8.370 nan 0.000 0.500 400 N N 3.110 121.824 118.700 0.024 0.000 2.515 400 N HA -0.140 5.097 4.740 0.828 0.000 0.185 400 N C 0.948 176.404 175.510 -0.090 0.000 1.109 400 N CA 0.737 53.773 53.050 -0.023 0.000 0.903 400 N CB 0.175 38.671 38.487 0.014 0.000 0.969 400 N HN 0.392 nan 8.380 nan 0.000 0.450 401 Q N 0.131 119.841 119.800 -0.150 0.000 2.304 401 Q HA 0.048 4.885 4.340 0.828 0.000 0.204 401 Q C 1.461 177.218 176.000 -0.406 0.000 0.936 401 Q CA 0.745 56.419 55.803 -0.215 0.000 0.878 401 Q CB -0.184 28.456 28.738 -0.164 0.000 0.983 401 Q HN 0.453 nan 8.270 nan 0.000 0.516 402 E N 0.185 119.981 120.200 -0.672 0.000 2.106 402 E HA -0.078 4.769 4.350 0.828 0.000 0.192 402 E C -0.432 175.463 176.600 -1.175 0.000 0.984 402 E CA 0.848 56.550 56.400 -1.163 0.000 0.806 402 E CB 0.188 28.686 29.700 -2.003 0.000 0.750 402 E HN 0.126 nan 8.360 nan 0.000 0.458 403 F N 0.525 120.198 119.950 -0.463 0.000 2.660 403 F HA 0.382 5.399 4.527 0.817 0.000 0.352 403 F C -2.264 173.342 175.800 -0.322 0.000 1.257 403 F CA -2.917 54.778 58.000 -0.509 0.000 1.200 403 F CB 1.247 39.748 39.000 -0.831 0.000 1.473 403 F HN -0.209 nan 8.300 nan 0.000 0.561 404 P HA -0.036 nan 4.420 nan 0.000 0.263 404 P C -0.374 177.002 177.300 0.127 0.000 1.175 404 P CA 0.568 63.677 63.100 0.015 0.000 0.761 404 P CB 0.305 31.999 31.700 -0.010 0.000 0.794 405 D N 2.678 123.116 120.400 0.064 0.000 2.904 405 D HA -0.159 4.978 4.640 0.828 0.000 0.231 405 D C -1.493 174.841 176.300 0.056 0.000 1.185 405 D CA 0.257 54.302 54.000 0.075 0.000 0.783 405 D CB -0.860 39.986 40.800 0.077 0.000 0.961 405 D HN 0.409 nan 8.370 nan 0.000 0.409 406 P HA -0.193 nan 4.420 nan 0.000 0.223 406 P C 1.232 178.139 177.300 -0.655 0.000 1.151 406 P CA 1.134 63.963 63.100 -0.451 0.000 0.787 406 P CB 0.281 31.757 31.700 -0.373 0.000 0.788 407 E N 0.206 120.283 120.200 -0.205 0.000 2.481 407 E HA -0.029 4.818 4.350 0.828 0.000 0.195 407 E C 0.232 176.997 176.600 0.275 0.000 1.047 407 E CA 0.610 57.031 56.400 0.036 0.000 0.867 407 E CB -0.183 29.617 29.700 0.166 0.000 0.858 407 E HN 0.175 nan 8.360 nan 0.000 0.513 408 K N 0.996 121.540 120.400 0.241 0.000 2.138 408 K HA 0.247 5.064 4.320 0.828 0.000 0.263 408 K C -0.630 176.122 176.600 0.253 0.000 0.965 408 K CA -0.998 55.457 56.287 0.280 0.000 0.868 408 K CB 1.082 33.652 32.500 0.116 0.000 1.083 408 K HN -0.012 nan 8.250 nan 0.000 0.443 409 F N 2.543 122.385 119.950 -0.179 0.000 2.471 409 F HA 0.149 5.170 4.527 0.824 0.000 0.365 409 F C -0.201 175.358 175.800 -0.402 0.000 1.095 409 F CA 0.253 57.968 58.000 -0.474 0.000 1.174 409 F CB 0.429 38.881 39.000 -0.913 0.000 1.105 409 F HN 0.305 nan 8.300 nan 0.000 0.535 410 K N 7.987 127.860 120.400 -0.879 0.000 2.687 410 K HA 0.231 5.048 4.320 0.828 0.000 0.249 410 K C -2.240 173.938 176.600 -0.703 0.000 0.994 410 K CA -1.585 54.239 56.287 -0.770 0.000 0.913 410 K CB 2.035 33.995 32.500 -0.900 0.000 1.202 410 K HN 0.228 nan 8.250 nan 0.000 0.460 411 P HA -0.253 nan 4.420 nan 0.000 0.217 411 P C 0.701 177.905 177.300 -0.161 0.000 1.148 411 P CA 1.180 64.064 63.100 -0.361 0.000 0.828 411 P CB 0.286 31.738 31.700 -0.413 0.000 0.783 412 E N -1.137 118.948 120.200 -0.190 0.000 2.515 412 E HA -0.205 4.642 4.350 0.828 0.000 0.201 412 E C 1.242 177.747 176.600 -0.158 0.000 1.071 412 E CA 0.946 57.264 56.400 -0.137 0.000 0.880 412 E CB -1.420 28.203 29.700 -0.128 0.000 0.828 412 E HN 0.510 nan 8.360 nan 0.000 0.540 413 H N -0.798 118.185 119.070 -0.144 0.000 2.489 413 H HA -0.014 5.040 4.556 0.829 0.000 0.293 413 H C 0.252 175.300 175.328 -0.466 0.000 1.066 413 H CA 0.880 56.801 56.048 -0.212 0.000 1.305 413 H CB -0.005 29.657 29.762 -0.168 0.000 1.386 413 H HN 0.108 nan 8.280 nan 0.000 0.551 414 F N 0.301 120.235 119.950 -0.027 0.000 2.835 414 F HA 0.324 5.350 4.527 0.832 0.000 0.342 414 F C -0.698 174.915 175.800 -0.311 0.000 1.202 414 F CA -0.157 57.702 58.000 -0.236 0.000 1.240 414 F CB 0.745 39.621 39.000 -0.206 0.000 1.005 414 F HN -0.114 nan 8.300 nan 0.000 0.507 415 L N 1.086 122.259 121.223 -0.083 0.000 2.436 415 L HA 0.387 5.224 4.340 0.828 0.000 0.268 415 L C -0.410 176.413 176.870 -0.079 0.000 0.974 415 L CA -1.141 53.672 54.840 -0.045 0.000 0.826 415 L CB 1.782 43.861 42.059 0.034 0.000 1.291 415 L HN 0.090 nan 8.230 nan 0.000 0.406 416 N N 0.998 119.659 118.700 -0.066 0.000 2.326 416 N HA 0.001 5.238 4.740 0.828 0.000 0.239 416 N C 0.461 175.949 175.510 -0.036 0.000 1.301 416 N CA -0.263 52.752 53.050 -0.060 0.000 0.909 416 N CB 0.642 39.101 38.487 -0.046 0.000 1.156 416 N HN 0.498 nan 8.380 nan 0.000 0.462 417 E N -0.828 119.348 120.200 -0.040 0.000 2.204 417 E HA -0.137 4.710 4.350 0.828 0.000 0.195 417 E C 0.484 177.075 176.600 -0.015 0.000 0.990 417 E CA 0.975 57.356 56.400 -0.031 0.000 0.821 417 E CB -0.262 29.417 29.700 -0.036 0.000 0.750 417 E HN 0.655 nan 8.360 nan 0.000 0.477 418 N N -0.696 117.998 118.700 -0.009 0.000 2.362 418 N HA 0.044 5.281 4.740 0.828 0.000 0.204 418 N C 0.487 176.007 175.510 0.017 0.000 1.166 418 N CA 0.730 53.782 53.050 0.002 0.000 0.831 418 N CB 0.405 38.893 38.487 0.002 0.000 1.008 418 N HN 0.193 nan 8.380 nan 0.000 0.472 419 G N -0.388 108.426 108.800 0.024 0.000 2.179 419 G HA2 -0.277 4.180 3.960 0.828 0.000 0.260 419 G HA3 -0.277 4.180 3.960 0.828 0.000 0.260 419 G C 0.262 175.212 174.900 0.083 0.000 0.977 419 G CA 0.069 45.201 45.100 0.053 0.000 0.641 419 G HN 0.310 nan 8.290 nan 0.000 0.533 420 K N -0.034 120.407 120.400 0.068 0.000 2.202 420 K HA 0.454 5.271 4.320 0.828 0.000 0.264 420 K C 0.292 176.967 176.600 0.125 0.000 1.010 420 K CA -0.984 55.364 56.287 0.101 0.000 0.940 420 K CB 0.299 32.844 32.500 0.076 0.000 0.983 420 K HN 0.103 nan 8.250 nan 0.000 0.475 421 F N 2.689 122.656 119.950 0.028 0.000 2.623 421 F HA -0.050 4.961 4.527 0.807 0.000 0.383 421 F C 0.566 176.384 175.800 0.030 0.000 1.077 421 F CA 0.750 58.759 58.000 0.014 0.000 1.268 421 F CB 0.380 39.363 39.000 -0.029 0.000 1.053 421 F HN 0.295 nan 8.300 nan 0.000 0.571 422 K N 7.367 127.347 120.400 -0.700 0.000 2.339 422 K HA 0.167 4.984 4.320 0.828 0.000 0.264 422 K C -1.336 174.846 176.600 -0.696 0.000 0.986 422 K CA -0.771 55.211 56.287 -0.508 0.000 0.866 422 K CB 0.592 32.910 32.500 -0.302 0.000 1.103 422 K HN 0.687 nan 8.250 nan 0.000 0.441 423 Y N 2.745 122.786 120.300 -0.431 0.000 2.411 423 Y HA 0.161 5.191 4.550 0.799 0.000 0.333 423 Y C -0.399 175.487 175.900 -0.022 0.000 1.186 423 Y CA 0.638 58.663 58.100 -0.125 0.000 1.381 423 Y CB 1.133 39.641 38.460 0.079 0.000 1.273 423 Y HN 0.520 nan 8.280 nan 0.000 0.546 424 S N 3.757 119.096 115.700 -0.601 0.000 2.521 424 S HA 0.188 5.155 4.470 0.828 0.000 0.295 424 S C 0.007 174.242 174.600 -0.610 0.000 1.098 424 S CA -0.775 57.136 58.200 -0.481 0.000 0.999 424 S CB 1.243 64.327 63.200 -0.194 0.000 1.034 424 S HN 0.862 nan 8.310 nan 0.000 0.483 425 D N 2.357 122.605 120.400 -0.253 0.000 2.371 425 D HA 0.061 5.198 4.640 0.828 0.000 0.221 425 D C 0.682 177.121 176.300 0.232 0.000 0.986 425 D CA 1.015 55.049 54.000 0.058 0.000 0.899 425 D CB -0.016 40.919 40.800 0.225 0.000 0.902 425 D HN 0.734 nan 8.370 nan 0.000 0.530 426 Y N -1.241 119.074 120.300 0.026 0.000 2.523 426 Y HA 0.081 5.124 4.550 0.821 0.000 0.279 426 Y C 0.548 176.687 175.900 0.397 0.000 1.139 426 Y CA -0.465 57.755 58.100 0.201 0.000 1.296 426 Y CB 0.032 38.534 38.460 0.069 0.000 1.045 426 Y HN -0.099 nan 8.280 nan 0.000 0.538 427 F N 2.637 122.849 119.950 0.437 0.000 2.662 427 F HA 0.160 5.217 4.527 0.883 0.000 0.343 427 F C 0.162 176.151 175.800 0.314 0.000 1.302 427 F CA -0.311 57.952 58.000 0.438 0.000 1.142 427 F CB -0.024 39.302 39.000 0.543 0.000 1.524 427 F HN -0.250 nan 8.300 nan 0.000 0.668 428 K N 6.354 126.732 120.400 -0.037 0.000 3.135 428 K HA 0.247 5.064 4.320 0.828 0.000 0.210 428 K C -1.939 174.529 176.600 -0.221 0.000 1.176 428 K CA -1.481 54.769 56.287 -0.062 0.000 1.064 428 K CB 0.031 32.559 32.500 0.046 0.000 1.009 428 K HN 0.305 nan 8.250 nan 0.000 0.472 429 P HA -0.007 nan 4.420 nan 0.000 0.229 429 P C 0.525 177.484 177.300 -0.567 0.000 1.160 429 P CA 0.557 63.316 63.100 -0.568 0.000 0.777 429 P CB 0.058 31.263 31.700 -0.825 0.000 0.814 430 F N -0.616 119.224 119.950 -0.183 0.000 2.660 430 F HA 0.285 4.830 4.527 0.029 0.000 0.302 430 F C 1.508 177.271 175.800 -0.062 0.000 1.103 430 F CA 0.087 58.029 58.000 -0.095 0.000 1.340 430 F CB -0.417 38.553 39.000 -0.051 0.000 1.048 430 F HN -0.108 nan 8.300 nan 0.000 0.551 431 S N -0.277 115.448 115.700 0.043 0.000 3.514 431 S HA -0.219 4.748 4.470 0.828 0.000 0.634 431 S C -0.015 174.635 174.600 0.082 0.000 2.489 431 S CA 0.808 59.029 58.200 0.034 0.000 2.771 431 S CB -1.052 62.171 63.200 0.039 0.000 0.328 431 S HN 0.548 nan 8.310 nan 0.000 1.714 432 T N -0.606 113.989 114.554 0.068 0.000 2.722 432 T HA 0.632 5.479 4.350 0.828 0.000 0.314 432 T C 0.109 174.856 174.700 0.078 0.000 1.675 432 T CA 1.253 63.401 62.100 0.081 0.000 1.003 432 T CB 0.435 69.345 68.868 0.069 0.000 1.602 432 T HN 2.755 nan 8.240 nan 0.000 0.496 433 G N 2.104 110.956 108.800 0.088 0.000 2.512 433 G HA2 -0.113 4.344 3.960 0.828 0.000 0.210 433 G HA3 -0.113 4.344 3.960 0.828 0.000 0.210 433 G C 0.497 175.481 174.900 0.140 0.000 1.295 433 G CA 0.413 45.574 45.100 0.102 0.000 0.934 433 G HN 0.840 nan 8.290 nan 0.000 0.554 434 K N 0.255 120.762 120.400 0.178 0.000 2.147 434 K HA -0.034 4.783 4.320 0.828 0.000 0.205 434 K C 2.080 178.871 176.600 0.319 0.000 1.049 434 K CA 1.425 57.862 56.287 0.251 0.000 0.936 434 K CB -0.043 32.644 32.500 0.312 0.000 0.722 434 K HN 0.420 nan 8.250 nan 0.000 0.446 435 R N 1.133 121.778 120.500 0.241 0.000 2.466 435 R HA 0.134 4.971 4.340 0.828 0.000 0.279 435 R C 0.216 176.595 176.300 0.132 0.000 0.976 435 R CA -0.186 56.012 56.100 0.164 0.000 1.081 435 R CB 0.412 30.640 30.300 -0.119 0.000 1.215 435 R HN -0.067 nan 8.270 nan 0.000 0.546 436 V N 1.614 121.615 119.914 0.146 0.000 2.953 436 V HA -0.147 4.470 4.120 0.828 0.000 0.304 436 V C 0.842 176.998 176.094 0.104 0.000 1.138 436 V CA -0.184 62.188 62.300 0.119 0.000 1.266 436 V CB 0.562 32.450 31.823 0.109 0.000 0.923 436 V HN 0.571 nan 8.190 nan 0.000 0.505 437 C N 6.798 126.168 119.300 0.117 0.000 2.298 437 C HA 0.164 5.121 4.460 0.828 0.000 0.395 437 C C 1.805 176.833 174.990 0.065 0.000 1.526 437 C CA 0.046 59.133 59.018 0.114 0.000 1.458 437 C CB -1.249 26.649 27.740 0.264 0.000 2.506 437 C HN 1.186 nan 8.230 nan 0.000 0.604 438 A N 4.414 127.267 122.820 0.055 0.000 2.172 438 A HA 0.188 5.005 4.320 0.828 0.000 0.216 438 A C 1.907 179.499 177.584 0.012 0.000 1.154 438 A CA 1.423 53.482 52.037 0.037 0.000 0.701 438 A CB -0.345 18.686 19.000 0.051 0.000 0.789 438 A HN 1.404 nan 8.150 nan 0.000 0.465 439 G N -1.066 107.743 108.800 0.015 0.000 3.453 439 G HA2 0.203 4.660 3.960 0.828 0.000 0.263 439 G HA3 0.203 4.660 3.960 0.828 0.000 0.263 439 G C 0.875 175.741 174.900 -0.058 0.000 1.060 439 G CA 0.637 45.739 45.100 0.004 0.000 0.793 439 G HN 0.588 nan 8.290 nan 0.000 0.532 440 E N 0.648 120.744 120.200 -0.174 0.000 2.086 440 E HA -0.139 4.708 4.350 0.828 0.000 0.200 440 E C 2.433 178.780 176.600 -0.422 0.000 1.012 440 E CA 1.631 57.683 56.400 -0.579 0.000 0.812 440 E CB -0.412 28.898 29.700 -0.650 0.000 0.743 440 E HN 0.271 nan 8.360 nan 0.000 0.453 441 G N 1.308 109.985 108.800 -0.204 0.000 2.453 441 G HA2 -0.279 4.179 3.960 0.828 0.000 0.215 441 G HA3 -0.279 4.179 3.960 0.828 0.000 0.215 441 G C 1.486 176.352 174.900 -0.056 0.000 1.201 441 G CA 0.901 45.933 45.100 -0.113 0.000 0.784 441 G HN 0.313 nan 8.290 nan 0.000 0.545 442 L N 1.682 122.892 121.223 -0.021 0.000 1.978 442 L HA -0.070 4.767 4.340 0.828 0.000 0.218 442 L C 3.156 180.059 176.870 0.056 0.000 1.075 442 L CA 2.564 57.423 54.840 0.032 0.000 0.767 442 L CB -1.115 40.973 42.059 0.048 0.000 0.890 442 L HN 0.291 nan 8.230 nan 0.000 0.434 443 A N -0.433 122.420 122.820 0.055 0.000 1.869 443 A HA -0.302 4.515 4.320 0.828 0.000 0.218 443 A C 2.390 180.066 177.584 0.153 0.000 1.203 443 A CA 2.420 54.541 52.037 0.141 0.000 0.638 443 A CB -0.717 18.454 19.000 0.285 0.000 0.831 443 A HN 0.571 nan 8.150 nan 0.000 0.450 444 R N -1.475 119.075 120.500 0.083 0.000 2.091 444 R HA -0.129 4.708 4.340 0.828 0.000 0.238 444 R C 2.396 178.763 176.300 0.112 0.000 1.136 444 R CA 1.694 57.854 56.100 0.099 0.000 0.959 444 R CB -0.434 29.865 30.300 -0.001 0.000 0.856 444 R HN 0.700 nan 8.270 nan 0.000 0.437 445 M N 1.080 120.733 119.600 0.089 0.000 2.086 445 M HA -0.202 4.775 4.480 0.828 0.000 0.261 445 M C 1.756 178.170 176.300 0.191 0.000 1.067 445 M CA 1.779 57.157 55.300 0.131 0.000 1.116 445 M CB 0.006 32.663 32.600 0.097 0.000 1.348 445 M HN 0.114 nan 8.290 nan 0.000 0.407 446 E N 0.273 120.569 120.200 0.160 0.000 2.070 446 E HA -0.249 4.598 4.350 0.828 0.000 0.197 446 E C 1.980 178.679 176.600 0.166 0.000 1.004 446 E CA 1.798 58.297 56.400 0.164 0.000 0.805 446 E CB -0.376 29.414 29.700 0.150 0.000 0.744 446 E HN 0.565 nan 8.360 nan 0.000 0.451 447 L N -0.063 121.263 121.223 0.172 0.000 2.046 447 L HA -0.164 4.673 4.340 0.828 0.000 0.208 447 L C 2.449 179.413 176.870 0.157 0.000 1.077 447 L CA 0.950 55.885 54.840 0.158 0.000 0.747 447 L CB -0.452 41.705 42.059 0.163 0.000 0.896 447 L HN 0.129 nan 8.230 nan 0.000 0.432 448 F N 0.828 120.817 119.950 0.065 0.000 2.051 448 F HA -0.219 4.803 4.527 0.825 0.000 0.296 448 F C 2.213 178.058 175.800 0.076 0.000 1.122 448 F CA 1.654 59.687 58.000 0.054 0.000 1.201 448 F CB -0.233 38.784 39.000 0.029 0.000 0.978 448 F HN -0.160 nan 8.300 nan 0.000 0.472 449 L N -0.542 120.724 121.223 0.071 0.000 2.093 449 L HA -0.192 4.645 4.340 0.828 0.000 0.208 449 L C 2.322 179.185 176.870 -0.010 0.000 1.085 449 L CA 0.485 55.327 54.840 0.004 0.000 0.755 449 L CB -0.682 41.492 42.059 0.191 0.000 0.904 449 L HN 0.232 nan 8.230 nan 0.000 0.435 450 L N -0.852 120.405 121.223 0.057 0.000 2.109 450 L HA -0.143 4.694 4.340 0.828 0.000 0.207 450 L C 2.266 179.173 176.870 0.062 0.000 1.086 450 L CA 1.377 56.271 54.840 0.089 0.000 0.760 450 L CB -0.949 41.188 42.059 0.130 0.000 0.910 450 L HN 0.156 nan 8.230 nan 0.000 0.437 451 L N -1.279 119.953 121.223 0.015 0.000 2.093 451 L HA -0.172 4.665 4.340 0.828 0.000 0.208 451 L C 2.528 179.372 176.870 -0.043 0.000 1.085 451 L CA 1.406 56.251 54.840 0.009 0.000 0.755 451 L CB -0.761 41.305 42.059 0.011 0.000 0.904 451 L HN 0.263 nan 8.230 nan 0.000 0.435 452 C N -0.779 118.406 119.300 -0.192 0.000 2.413 452 C HA -0.196 4.761 4.460 0.828 0.000 0.277 452 C C 2.991 177.970 174.990 -0.019 0.000 1.228 452 C CA 0.881 59.773 59.018 -0.210 0.000 1.731 452 C CB -1.360 26.093 27.740 -0.478 0.000 2.042 452 C HN 0.710 nan 8.230 nan 0.000 0.468 453 A N 0.086 122.930 122.820 0.040 0.000 1.883 453 A HA -0.172 4.645 4.320 0.828 0.000 0.217 453 A C 1.980 179.737 177.584 0.288 0.000 1.186 453 A CA 1.937 54.079 52.037 0.176 0.000 0.624 453 A CB -0.643 18.455 19.000 0.164 0.000 0.822 453 A HN 0.624 nan 8.150 nan 0.000 0.444 454 I N -0.552 120.165 120.570 0.244 0.000 2.226 454 I HA -0.238 4.429 4.170 0.828 0.000 0.245 454 I C 2.224 178.568 176.117 0.378 0.000 1.100 454 I CA 1.159 62.660 61.300 0.335 0.000 1.374 454 I CB -0.234 37.900 38.000 0.223 0.000 1.057 454 I HN 0.270 nan 8.210 nan 0.000 0.413 455 L N -0.159 121.213 121.223 0.247 0.000 2.313 455 L HA -0.128 4.709 4.340 0.828 0.000 0.214 455 L C 2.536 179.576 176.870 0.283 0.000 1.119 455 L CA 0.682 55.692 54.840 0.284 0.000 0.809 455 L CB -0.478 41.638 42.059 0.095 0.000 0.933 455 L HN 0.324 nan 8.230 nan 0.000 0.449 456 Q N -0.381 119.500 119.800 0.135 0.000 2.170 456 Q HA -0.202 4.635 4.340 0.828 0.000 0.203 456 Q C 1.600 177.412 176.000 -0.314 0.000 0.976 456 Q CA 1.343 57.094 55.803 -0.086 0.000 0.858 456 Q CB 0.205 28.857 28.738 -0.143 0.000 0.907 456 Q HN 0.596 nan 8.270 nan 0.000 0.433 457 H N -2.601 116.454 119.070 -0.025 0.000 2.986 457 H HA 0.216 5.269 4.556 0.827 0.000 0.267 457 H C -0.592 174.337 175.328 -0.665 0.000 1.072 457 H CA 0.131 55.964 56.048 -0.358 0.000 1.202 457 H CB 0.765 30.253 29.762 -0.456 0.000 1.535 457 H HN 0.046 nan 8.280 nan 0.000 0.522 458 F N 0.923 120.970 119.950 0.162 0.000 2.601 458 F HA 0.293 5.316 4.527 0.827 0.000 0.309 458 F C -0.094 175.801 175.800 0.159 0.000 1.089 458 F CA -1.073 57.013 58.000 0.143 0.000 0.940 458 F CB 1.622 40.724 39.000 0.169 0.000 1.273 458 F HN -0.187 nan 8.300 nan 0.000 0.450 459 N N 2.968 121.852 118.700 0.307 0.000 2.430 459 N HA 0.528 5.765 4.740 0.828 0.000 0.292 459 N C -1.153 174.518 175.510 0.268 0.000 1.051 459 N CA -0.582 52.633 53.050 0.274 0.000 0.917 459 N CB 2.196 40.766 38.487 0.140 0.000 1.164 459 N HN 0.436 nan 8.380 nan 0.000 0.484 460 L N 1.173 122.536 121.223 0.234 0.000 2.326 460 L HA 0.373 5.210 4.340 0.828 0.000 0.278 460 L C 0.702 177.640 176.870 0.114 0.000 1.092 460 L CA -0.185 54.751 54.840 0.160 0.000 0.810 460 L CB 0.551 42.679 42.059 0.116 0.000 1.153 460 L HN 0.319 nan 8.230 nan 0.000 0.439 461 K N 5.372 125.830 120.400 0.095 0.000 2.507 461 K HA 0.427 5.244 4.320 0.828 0.000 0.253 461 K C -2.578 174.041 176.600 0.031 0.000 0.969 461 K CA -1.732 54.595 56.287 0.067 0.000 0.908 461 K CB 1.753 34.304 32.500 0.084 0.000 1.127 461 K HN 0.226 nan 8.250 nan 0.000 0.437 462 P HA 0.069 nan 4.420 nan 0.000 0.275 462 P C 0.154 177.448 177.300 -0.009 0.000 1.228 462 P CA -0.249 62.836 63.100 -0.026 0.000 0.786 462 P CB 1.010 32.672 31.700 -0.063 0.000 0.927 463 L N 1.408 122.627 121.223 -0.008 0.000 2.592 463 L HA 0.104 4.941 4.340 0.828 0.000 0.227 463 L C 1.150 178.015 176.870 -0.007 0.000 1.127 463 L CA 0.108 54.949 54.840 0.001 0.000 0.884 463 L CB -0.102 41.961 42.059 0.007 0.000 1.065 463 L HN 0.262 nan 8.230 nan 0.000 0.457 464 V N -5.945 113.955 119.914 -0.023 0.000 3.155 464 V HA 0.461 5.078 4.120 0.828 0.000 0.313 464 V C -0.531 175.540 176.094 -0.038 0.000 1.162 464 V CA -1.145 61.138 62.300 -0.028 0.000 1.048 464 V CB 2.133 33.936 31.823 -0.034 0.000 1.092 464 V HN -0.149 nan 8.190 nan 0.000 0.447 465 D N 1.981 122.359 120.400 -0.036 0.000 2.390 465 D HA 0.255 5.392 4.640 0.828 0.000 0.249 465 D C -1.526 174.733 176.300 -0.068 0.000 1.144 465 D CA -1.318 52.658 54.000 -0.040 0.000 0.880 465 D CB 2.085 42.868 40.800 -0.029 0.000 1.182 465 D HN 0.449 nan 8.370 nan 0.000 0.451 466 P HA -0.218 nan 4.420 nan 0.000 0.218 466 P C 1.134 178.346 177.300 -0.148 0.000 1.147 466 P CA 1.081 64.101 63.100 -0.134 0.000 0.827 466 P CB 0.302 31.933 31.700 -0.115 0.000 0.778 467 K N 0.008 120.354 120.400 -0.091 0.000 2.167 467 K HA -0.103 4.714 4.320 0.828 0.000 0.203 467 K C 1.055 177.619 176.600 -0.061 0.000 1.052 467 K CA 1.179 57.425 56.287 -0.068 0.000 0.956 467 K CB -0.269 32.212 32.500 -0.033 0.000 0.735 467 K HN 0.030 nan 8.250 nan 0.000 0.451 468 D N 0.691 121.055 120.400 -0.059 0.000 2.347 468 D HA 0.023 5.160 4.640 0.828 0.000 0.213 468 D C 0.517 176.780 176.300 -0.061 0.000 0.985 468 D CA 0.224 54.195 54.000 -0.047 0.000 0.879 468 D CB 0.140 40.918 40.800 -0.036 0.000 0.919 468 D HN 0.207 nan 8.370 nan 0.000 0.526 469 I N 1.901 122.413 120.570 -0.098 0.000 2.581 469 I HA -0.070 4.597 4.170 0.828 0.000 0.285 469 I C 0.504 176.573 176.117 -0.080 0.000 1.129 469 I CA 0.115 61.344 61.300 -0.118 0.000 1.397 469 I CB 0.326 38.212 38.000 -0.190 0.000 1.399 469 I HN -0.275 nan 8.210 nan 0.000 0.537 470 D N 7.022 127.395 120.400 -0.046 0.000 2.359 470 D HA 0.143 5.280 4.640 0.828 0.000 0.230 470 D C 0.485 176.807 176.300 0.036 0.000 1.118 470 D CA -0.423 53.580 54.000 0.004 0.000 0.844 470 D CB 1.432 42.236 40.800 0.007 0.000 1.059 470 D HN 0.257 nan 8.370 nan 0.000 0.493 471 L N 2.387 123.675 121.223 0.108 0.000 2.552 471 L HA 0.091 4.928 4.340 0.828 0.000 0.227 471 L C 0.716 177.778 176.870 0.321 0.000 1.146 471 L CA 0.581 55.571 54.840 0.249 0.000 0.858 471 L CB -0.803 41.463 42.059 0.345 0.000 0.969 471 L HN 0.243 nan 8.230 nan 0.000 0.451 472 S N 1.473 117.284 115.700 0.185 0.000 2.549 472 S HA 0.152 5.119 4.470 0.828 0.000 0.283 472 S C -2.147 172.528 174.600 0.126 0.000 1.320 472 S CA -0.879 57.403 58.200 0.135 0.000 1.058 472 S CB 0.248 63.489 63.200 0.068 0.000 0.882 472 S HN 0.112 nan 8.310 nan 0.000 0.498 473 P HA 0.075 nan 4.420 nan 0.000 0.265 473 P C 0.711 177.986 177.300 -0.041 0.000 1.193 473 P CA -0.107 63.048 63.100 0.093 0.000 0.765 473 P CB 0.268 32.023 31.700 0.091 0.000 0.823 474 I N -0.842 119.649 120.570 -0.131 0.000 3.226 474 I HA 0.151 4.818 4.170 0.828 0.000 0.277 474 I C 0.383 176.147 176.117 -0.589 0.000 1.243 474 I CA 0.664 61.772 61.300 -0.319 0.000 1.459 474 I CB -0.382 37.409 38.000 -0.349 0.000 1.093 474 I HN 0.217 nan 8.210 nan 0.000 0.453 475 H N 1.648 120.660 119.070 -0.096 0.000 2.894 475 H HA 0.604 5.656 4.556 0.827 0.000 0.367 475 H C -1.138 174.123 175.328 -0.110 0.000 1.144 475 H CA -0.842 55.129 56.048 -0.129 0.000 1.180 475 H CB 2.540 32.156 29.762 -0.243 0.000 1.758 475 H HN 0.019 nan 8.280 nan 0.000 0.541 476 I N 1.543 122.131 120.570 0.030 0.000 2.466 476 I HA 0.539 5.206 4.170 0.828 0.000 0.289 476 I C 0.575 176.659 176.117 -0.054 0.000 1.026 476 I CA -0.244 61.035 61.300 -0.034 0.000 1.078 476 I CB 2.040 40.006 38.000 -0.057 0.000 1.249 476 I HN 0.789 nan 8.210 nan 0.000 0.429 477 G N 3.933 112.689 108.800 -0.073 0.000 3.331 477 G HA2 0.016 4.473 3.960 0.828 0.000 0.153 477 G HA3 0.016 4.473 3.960 0.828 0.000 0.153 477 G C 0.219 175.095 174.900 -0.039 0.000 1.216 477 G CA -0.176 44.892 45.100 -0.054 0.000 1.426 477 G HN 0.407 nan 8.290 nan 0.000 0.705 478 F N 2.254 122.104 119.950 -0.166 0.000 2.065 478 F HA 0.228 5.256 4.527 0.836 0.000 0.298 478 F C 1.524 177.160 175.800 -0.275 0.000 1.112 478 F CA 2.411 60.307 58.000 -0.173 0.000 1.212 478 F CB -0.146 38.766 39.000 -0.146 0.000 0.975 478 F HN 0.503 nan 8.300 nan 0.000 0.476 479 G N -1.792 106.854 108.800 -0.257 0.000 2.788 479 G HA2 0.433 4.890 3.960 0.828 0.000 0.293 479 G HA3 0.433 4.890 3.960 0.828 0.000 0.293 479 G C -1.838 172.966 174.900 -0.160 0.000 1.305 479 G CA -0.511 44.389 45.100 -0.333 0.000 1.005 479 G HN 0.181 nan 8.290 nan 0.000 0.496 480 C N 0.976 120.275 119.300 -0.002 0.000 2.273 480 C HA 0.528 5.485 4.460 0.828 0.000 0.328 480 C C -0.235 174.873 174.990 0.197 0.000 1.275 480 C CA -0.785 58.278 59.018 0.076 0.000 1.704 480 C CB -0.602 27.188 27.740 0.085 0.000 2.326 480 C HN 0.370 nan 8.230 nan 0.000 0.517 481 I N 6.585 127.217 120.570 0.103 0.000 2.321 481 I HA 0.327 4.995 4.170 0.828 0.000 0.291 481 I C -1.849 174.240 176.117 -0.046 0.000 0.998 481 I CA -3.128 58.216 61.300 0.073 0.000 1.227 481 I CB 0.883 38.892 38.000 0.015 0.000 1.368 481 I HN 0.339 nan 8.210 nan 0.000 0.466 482 P HA 0.192 nan 4.420 nan 0.000 0.272 482 P C -2.568 174.600 177.300 -0.219 0.000 1.223 482 P CA -1.300 61.461 63.100 -0.566 0.000 0.784 482 P CB -0.435 30.718 31.700 -0.911 0.000 0.923 483 P HA 0.094 nan 4.420 nan 0.000 0.267 483 P C -0.017 177.296 177.300 0.021 0.000 1.200 483 P CA 0.246 63.314 63.100 -0.054 0.000 0.772 483 P CB 0.550 32.229 31.700 -0.035 0.000 0.855 484 R N 2.199 122.705 120.500 0.009 0.000 2.590 484 R HA 0.303 5.140 4.340 0.828 0.000 0.274 484 R C -0.062 176.273 176.300 0.059 0.000 1.061 484 R CA 0.349 56.435 56.100 -0.023 0.000 1.081 484 R CB -0.044 30.230 30.300 -0.043 0.000 0.984 484 R HN 0.601 nan 8.270 nan 0.000 0.448 485 Y N -1.574 118.650 120.300 -0.127 0.000 2.609 485 Y HA 0.515 5.561 4.550 0.826 0.000 0.336 485 Y C -1.337 174.465 175.900 -0.163 0.000 1.129 485 Y CA -1.448 56.575 58.100 -0.129 0.000 1.040 485 Y CB 1.412 39.791 38.460 -0.135 0.000 1.310 485 Y HN 0.249 nan 8.280 nan 0.000 0.460 486 K N 2.529 122.888 120.400 -0.068 0.000 2.221 486 K HA 0.736 5.553 4.320 0.828 0.000 0.243 486 K C -1.416 175.142 176.600 -0.071 0.000 0.968 486 K CA -0.996 55.175 56.287 -0.193 0.000 0.846 486 K CB 2.168 34.595 32.500 -0.122 0.000 1.141 486 K HN 0.670 nan 8.250 nan 0.000 0.434 487 L N -2.091 118.961 121.223 -0.286 0.000 2.510 487 L HA 0.662 5.499 4.340 0.828 0.000 0.252 487 L C -1.055 175.711 176.870 -0.174 0.000 1.091 487 L CA -1.129 53.609 54.840 -0.170 0.000 0.888 487 L CB 0.047 42.057 42.059 -0.081 0.000 1.507 487 L HN 0.675 nan 8.230 nan 0.000 0.407 488 C N 0.146 119.464 119.300 0.031 0.000 2.667 488 C HA 0.936 5.893 4.460 0.828 0.000 0.323 488 C C 0.098 175.233 174.990 0.242 0.000 1.214 488 C CA -0.671 58.475 59.018 0.214 0.000 1.721 488 C CB 1.507 29.348 27.740 0.168 0.000 2.275 488 C HN 0.801 nan 8.230 nan 0.000 0.491 489 V N 0.436 120.537 119.914 0.312 0.000 2.540 489 V HA 0.689 5.306 4.120 0.828 0.000 0.302 489 V C -0.920 175.364 176.094 0.317 0.000 1.035 489 V CA -0.394 62.052 62.300 0.244 0.000 0.873 489 V CB 1.383 33.203 31.823 -0.006 0.000 0.992 489 V HN 0.680 nan 8.190 nan 0.000 0.428 490 I N 5.853 126.641 120.570 0.363 0.000 2.382 490 I HA 0.491 5.158 4.170 0.828 0.000 0.285 490 I C -2.400 173.876 176.117 0.265 0.000 1.007 490 I CA -2.509 58.957 61.300 0.276 0.000 1.142 490 I CB 1.517 39.612 38.000 0.159 0.000 1.289 490 I HN 0.461 nan 8.210 nan 0.000 0.453 491 P HA 0.174 nan 4.420 nan 0.000 0.266 491 P C 0.380 177.612 177.300 -0.114 0.000 1.195 491 P CA -0.047 62.996 63.100 -0.096 0.000 0.768 491 P CB 0.961 32.619 31.700 -0.070 0.000 0.838 492 R N 0.536 120.909 120.500 -0.212 0.000 2.265 492 R HA 0.119 4.956 4.340 0.828 0.000 0.194 492 R C 0.984 177.204 176.300 -0.133 0.000 0.931 492 R CA 0.360 56.362 56.100 -0.163 0.000 1.032 492 R CB 0.160 30.334 30.300 -0.209 0.000 0.980 492 R HN 0.609 nan 8.270 nan 0.000 0.497 493 S N 0.000 115.625 115.700 -0.125 0.000 2.498 493 S HA 0.000 4.967 4.470 0.828 0.000 0.327 493 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 493 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517