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 3gph_1_A DATA FIRST_RESID 31 DATA SEQUENCE KLPPGPFPLP IIGNLFQLEL KNIPKSFTRL AQRFGPVFTL YVGSQRMVVM DATA SEQUENCE HGYKAVKEAL LDYKDEFSGR GDLPAFHAHR DRGIIFNNGP TWKDIRRFSL DATA SEQUENCE TTLRNYGXXK 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 0.000 176.710 176.600 0.184 0.000 0.988 31 K CA 0.000 56.360 56.287 0.122 0.000 0.838 31 K CB 0.000 32.564 32.500 0.107 0.000 1.064 32 L N 3.271 124.571 121.223 0.129 0.000 2.472 32 L HA 0.516 5.241 4.340 0.641 0.000 0.260 32 L C -1.638 175.192 176.870 -0.066 0.000 1.209 32 L CA -1.863 53.008 54.840 0.052 0.000 0.817 32 L CB -0.018 42.033 42.059 -0.015 0.000 1.106 32 L HN 0.407 nan 8.230 nan 0.000 0.479 33 P HA 0.170 nan 4.420 nan 0.000 0.272 33 P C -2.494 174.541 177.300 -0.441 0.000 1.223 33 P CA -1.124 61.382 63.100 -0.990 0.000 0.784 33 P CB -0.181 31.021 31.700 -0.829 0.000 0.923 34 P HA 0.223 nan 4.420 nan 0.000 0.267 34 P C 0.074 177.199 177.300 -0.292 0.000 1.195 34 P CA 0.646 63.679 63.100 -0.111 0.000 0.773 34 P CB 0.288 32.062 31.700 0.124 0.000 0.837 35 G N 1.280 109.792 108.800 -0.479 0.000 2.673 35 G HA2 0.526 4.870 3.960 0.641 0.000 0.292 35 G HA3 0.526 4.870 3.960 0.641 0.000 0.292 35 G C -3.223 171.229 174.900 -0.747 0.000 1.450 35 G CA -1.035 43.597 45.100 -0.779 0.000 0.837 35 G HN 0.276 nan 8.290 nan 0.000 0.505 36 P HA 0.211 nan 4.420 nan 0.000 0.270 36 P C -0.654 176.737 177.300 0.151 0.000 1.223 36 P CA -0.408 62.671 63.100 -0.036 0.000 0.785 36 P CB 0.713 32.469 31.700 0.094 0.000 0.923 37 F N 4.577 124.552 119.950 0.042 0.000 2.487 37 F HA 0.220 5.131 4.527 0.640 0.000 0.364 37 F C -1.877 173.939 175.800 0.026 0.000 1.126 37 F CA -3.321 54.696 58.000 0.030 0.000 1.135 37 F CB -0.516 38.503 39.000 0.031 0.000 1.127 37 F HN 0.138 nan 8.300 nan 0.000 0.559 38 P HA 0.173 nan 4.420 nan 0.000 0.276 38 P C -0.630 176.500 177.300 -0.283 0.000 1.230 38 P CA -0.075 62.984 63.100 -0.068 0.000 0.776 38 P CB 1.196 32.853 31.700 -0.071 0.000 0.888 39 L N 4.487 125.587 121.223 -0.204 0.000 2.431 39 L HA 0.457 5.181 4.340 0.641 0.000 0.260 39 L C -2.036 174.738 176.870 -0.160 0.000 1.098 39 L CA -2.648 52.046 54.840 -0.243 0.000 0.800 39 L CB -0.055 41.896 42.059 -0.180 0.000 1.210 39 L HN 0.168 nan 8.230 nan 0.000 0.465 40 P HA 0.155 nan 4.420 nan 0.000 0.265 40 P C 0.784 178.061 177.300 -0.039 0.000 1.193 40 P CA 0.163 63.209 63.100 -0.091 0.000 0.765 40 P CB 0.584 32.233 31.700 -0.084 0.000 0.823 41 I N 0.771 121.341 120.570 -0.001 0.000 4.352 41 I HA -0.410 4.144 4.170 0.641 0.000 0.074 41 I C 1.771 177.996 176.117 0.180 0.000 0.580 41 I CA 2.001 63.342 61.300 0.069 0.000 1.060 41 I CB -1.145 36.863 38.000 0.013 0.000 0.947 41 I HN 0.443 nan 8.210 nan 0.000 0.174 42 I N -1.355 119.291 120.570 0.128 0.000 2.439 42 I HA 0.215 4.769 4.170 0.641 0.000 0.251 42 I C 1.821 178.086 176.117 0.246 0.000 1.139 42 I CA 1.309 62.755 61.300 0.242 0.000 1.438 42 I CB -0.592 37.452 38.000 0.074 0.000 1.085 42 I HN 0.656 nan 8.210 nan 0.000 0.427 43 G N 2.273 111.138 108.800 0.109 0.000 2.595 43 G HA2 -0.400 3.944 3.960 0.641 0.000 0.297 43 G HA3 -0.400 3.944 3.960 0.641 0.000 0.297 43 G C 0.401 175.370 174.900 0.115 0.000 1.181 43 G CA 0.743 45.894 45.100 0.085 0.000 0.963 43 G HN 0.537 nan 8.290 nan 0.000 0.541 44 N N 0.685 119.490 118.700 0.174 0.000 2.230 44 N HA 0.361 5.486 4.740 0.641 0.000 0.202 44 N C 1.814 177.435 175.510 0.185 0.000 1.119 44 N CA 0.116 53.270 53.050 0.173 0.000 0.851 44 N CB 0.302 38.897 38.487 0.180 0.000 0.990 44 N HN 0.386 nan 8.380 nan 0.000 0.497 45 L N 0.470 121.810 121.223 0.196 0.000 2.011 45 L HA -0.248 4.476 4.340 0.641 0.000 0.225 45 L C 1.487 178.419 176.870 0.104 0.000 1.084 45 L CA 1.861 56.796 54.840 0.159 0.000 0.791 45 L CB -0.852 41.299 42.059 0.154 0.000 0.898 45 L HN 0.216 nan 8.230 nan 0.000 0.440 46 F N -0.429 119.539 119.950 0.030 0.000 2.225 46 F HA -0.298 4.614 4.527 0.641 0.000 0.302 46 F C 2.471 178.289 175.800 0.029 0.000 1.068 46 F CA 1.524 59.534 58.000 0.017 0.000 1.327 46 F CB -0.201 38.803 39.000 0.005 0.000 1.043 46 F HN 0.313 nan 8.300 nan 0.000 0.506 47 Q N 0.058 119.981 119.800 0.205 0.000 2.291 47 Q HA -0.011 4.713 4.340 0.641 0.000 0.206 47 Q C 0.352 176.397 176.000 0.075 0.000 0.976 47 Q CA 0.901 56.793 55.803 0.148 0.000 0.875 47 Q CB -0.397 28.438 28.738 0.160 0.000 0.927 47 Q HN 0.351 nan 8.270 nan 0.000 0.450 48 L N 0.821 122.061 121.223 0.029 0.000 2.322 48 L HA 0.374 5.098 4.340 0.641 0.000 0.281 48 L C 0.268 177.083 176.870 -0.092 0.000 1.014 48 L CA -0.548 54.269 54.840 -0.039 0.000 0.815 48 L CB 1.820 43.852 42.059 -0.045 0.000 1.247 48 L HN -0.112 nan 8.230 nan 0.000 0.421 49 E N 2.301 122.442 120.200 -0.099 0.000 2.152 49 E HA 0.164 4.898 4.350 0.641 0.000 0.285 49 E C 0.512 177.050 176.600 -0.104 0.000 1.043 49 E CA -0.281 56.057 56.400 -0.105 0.000 0.839 49 E CB 1.169 30.819 29.700 -0.083 0.000 1.069 49 E HN 0.607 nan 8.360 nan 0.000 0.399 50 L N 4.434 125.601 121.223 -0.093 0.000 2.275 50 L HA -0.134 4.591 4.340 0.641 0.000 0.215 50 L C 2.022 178.860 176.870 -0.053 0.000 1.119 50 L CA 1.036 55.832 54.840 -0.073 0.000 0.790 50 L CB -0.141 41.883 42.059 -0.057 0.000 0.919 50 L HN 0.433 nan 8.230 nan 0.000 0.443 51 K N -0.352 120.022 120.400 -0.044 0.000 2.439 51 K HA -0.045 4.659 4.320 0.641 0.000 0.197 51 K C 0.453 177.021 176.600 -0.053 0.000 1.041 51 K CA 0.489 56.759 56.287 -0.029 0.000 0.970 51 K CB 0.014 32.498 32.500 -0.026 0.000 0.773 51 K HN 0.090 nan 8.250 nan 0.000 0.479 52 N N 0.541 119.191 118.700 -0.082 0.000 2.679 52 N HA 0.089 5.214 4.740 0.641 0.000 0.240 52 N C 0.455 175.868 175.510 -0.162 0.000 1.537 52 N CA -0.042 52.946 53.050 -0.104 0.000 0.793 52 N CB 0.180 38.619 38.487 -0.081 0.000 1.391 52 N HN -0.117 nan 8.380 nan 0.000 0.524 53 I N 0.833 121.267 120.570 -0.227 0.000 2.087 53 I HA -0.212 4.342 4.170 0.641 0.000 0.240 53 I C -0.711 175.069 176.117 -0.562 0.000 1.054 53 I CA 1.757 62.785 61.300 -0.453 0.000 1.311 53 I CB -1.716 36.012 38.000 -0.453 0.000 1.024 53 I HN 0.250 nan 8.210 nan 0.000 0.402 54 P HA -0.215 nan 4.420 nan 0.000 0.216 54 P C 1.672 178.959 177.300 -0.022 0.000 1.153 54 P CA 1.804 64.841 63.100 -0.106 0.000 0.858 54 P CB -0.120 31.547 31.700 -0.056 0.000 0.789 55 K N -0.794 119.566 120.400 -0.067 0.000 2.148 55 K HA -0.044 4.660 4.320 0.641 0.000 0.204 55 K C 2.021 178.612 176.600 -0.015 0.000 1.050 55 K CA 1.364 57.637 56.287 -0.023 0.000 0.942 55 K CB -0.413 32.065 32.500 -0.036 0.000 0.724 55 K HN -0.087 nan 8.250 nan 0.000 0.446 56 S N 0.071 115.725 115.700 -0.077 0.000 2.428 56 S HA -0.008 4.847 4.470 0.641 0.000 0.230 56 S C 1.280 175.937 174.600 0.095 0.000 1.014 56 S CA 0.574 58.746 58.200 -0.048 0.000 0.957 56 S CB -0.207 62.923 63.200 -0.117 0.000 0.784 56 S HN 0.265 nan 8.310 nan 0.000 0.499 57 F N 2.073 122.061 119.950 0.064 0.000 2.234 57 F HA 0.015 4.924 4.527 0.637 0.000 0.296 57 F C 2.678 178.448 175.800 -0.049 0.000 1.089 57 F CA 0.674 58.766 58.000 0.154 0.000 1.343 57 F CB -1.553 37.586 39.000 0.232 0.000 1.040 57 F HN 0.126 nan 8.300 nan 0.000 0.498 58 T N -0.283 114.351 114.554 0.132 0.000 2.821 58 T HA -0.179 4.555 4.350 0.641 0.000 0.267 58 T C 2.208 176.815 174.700 -0.154 0.000 1.046 58 T CA 1.119 63.142 62.100 -0.128 0.000 1.139 58 T CB -0.219 68.733 68.868 0.140 0.000 0.871 58 T HN 0.135 nan 8.240 nan 0.000 0.454 59 R N 0.643 121.103 120.500 -0.066 0.000 2.091 59 R HA -0.021 4.703 4.340 0.641 0.000 0.238 59 R C 2.322 178.522 176.300 -0.167 0.000 1.136 59 R CA 1.168 57.217 56.100 -0.084 0.000 0.959 59 R CB -0.417 29.859 30.300 -0.040 0.000 0.856 59 R HN 0.382 nan 8.270 nan 0.000 0.437 60 L N 0.025 121.108 121.223 -0.234 0.000 2.093 60 L HA -0.098 4.627 4.340 0.641 0.000 0.208 60 L C 2.718 179.219 176.870 -0.615 0.000 1.085 60 L CA 1.088 55.637 54.840 -0.485 0.000 0.755 60 L CB -0.622 40.924 42.059 -0.855 0.000 0.904 60 L HN 0.283 nan 8.230 nan 0.000 0.435 61 A N 0.128 122.641 122.820 -0.511 0.000 1.958 61 A HA -0.261 4.443 4.320 0.641 0.000 0.221 61 A C 2.302 179.797 177.584 -0.148 0.000 1.178 61 A CA 1.788 53.655 52.037 -0.283 0.000 0.642 61 A CB -0.400 18.249 19.000 -0.586 0.000 0.816 61 A HN 0.536 nan 8.150 nan 0.000 0.453 62 Q N -0.664 119.039 119.800 -0.162 0.000 1.990 62 Q HA -0.186 4.539 4.340 0.641 0.000 0.200 62 Q C 2.238 178.129 176.000 -0.182 0.000 0.980 62 Q CA 1.595 57.328 55.803 -0.117 0.000 0.832 62 Q CB -0.545 28.134 28.738 -0.098 0.000 0.897 62 Q HN 0.700 nan 8.270 nan 0.000 0.427 63 R N -0.016 120.303 120.500 -0.301 0.000 2.096 63 R HA -0.123 4.601 4.340 0.641 0.000 0.240 63 R C 1.456 177.377 176.300 -0.633 0.000 1.139 63 R CA 1.802 57.558 56.100 -0.573 0.000 0.952 63 R CB -0.067 29.716 30.300 -0.862 0.000 0.854 63 R HN 0.234 nan 8.270 nan 0.000 0.436 64 F N -1.187 118.675 119.950 -0.147 0.000 2.706 64 F HA 0.422 5.332 4.527 0.639 0.000 0.313 64 F C 0.961 176.765 175.800 0.008 0.000 1.096 64 F CA 0.355 58.309 58.000 -0.077 0.000 1.219 64 F CB 1.148 40.086 39.000 -0.104 0.000 1.051 64 F HN 0.307 nan 8.300 nan 0.000 0.568 65 G N 1.248 110.126 108.800 0.130 0.000 2.610 65 G HA2 -0.162 4.182 3.960 0.641 0.000 0.304 65 G HA3 -0.162 4.182 3.960 0.641 0.000 0.304 65 G C -2.370 172.673 174.900 0.238 0.000 1.309 65 G CA -0.501 44.696 45.100 0.163 0.000 0.906 65 G HN -0.074 nan 8.290 nan 0.000 0.521 66 P HA 0.328 nan 4.420 nan 0.000 0.249 66 P C 0.167 177.587 177.300 0.199 0.000 1.229 66 P CA 0.531 63.781 63.100 0.250 0.000 0.788 66 P CB 0.445 32.270 31.700 0.208 0.000 1.072 67 V N 1.630 121.653 119.914 0.182 0.000 2.525 67 V HA 0.511 5.015 4.120 0.641 0.000 0.299 67 V C -0.553 175.541 176.094 0.001 0.000 1.034 67 V CA -0.687 61.612 62.300 -0.002 0.000 0.863 67 V CB 1.392 33.230 31.823 0.025 0.000 0.999 67 V HN 0.015 nan 8.190 nan 0.000 0.423 68 F N 1.289 121.101 119.950 -0.229 0.000 2.643 68 F HA 0.846 5.757 4.527 0.641 0.000 0.314 68 F C -0.356 175.236 175.800 -0.346 0.000 1.096 68 F CA -0.852 56.980 58.000 -0.279 0.000 0.953 68 F CB 1.833 40.719 39.000 -0.190 0.000 1.345 68 F HN 0.219 nan 8.300 nan 0.000 0.468 69 T N 3.590 118.030 114.554 -0.190 0.000 2.771 69 T HA 0.614 5.348 4.350 0.641 0.000 0.281 69 T C -1.248 173.328 174.700 -0.206 0.000 0.982 69 T CA -0.328 61.585 62.100 -0.311 0.000 0.978 69 T CB 1.098 69.767 68.868 -0.332 0.000 0.930 69 T HN 0.476 nan 8.240 nan 0.000 0.447 70 L N 3.762 124.825 121.223 -0.266 0.000 2.362 70 L HA 0.576 5.301 4.340 0.641 0.000 0.271 70 L C -1.351 175.354 176.870 -0.276 0.000 1.002 70 L CA -1.107 53.669 54.840 -0.108 0.000 0.818 70 L CB 1.388 43.468 42.059 0.035 0.000 1.298 70 L HN 0.621 nan 8.230 nan 0.000 0.420 71 Y N 2.885 123.182 120.300 -0.006 0.000 2.335 71 Y HA 0.659 5.595 4.550 0.642 0.000 0.338 71 Y C -0.177 175.719 175.900 -0.007 0.000 0.977 71 Y CA -0.708 57.378 58.100 -0.024 0.000 1.114 71 Y CB 2.081 40.529 38.460 -0.019 0.000 1.182 71 Y HN 0.270 nan 8.280 nan 0.000 0.463 72 V N 4.229 124.187 119.914 0.073 0.000 2.569 72 V HA 0.832 5.336 4.120 0.641 0.000 0.301 72 V C 0.060 175.984 176.094 -0.285 0.000 1.044 72 V CA 0.366 62.661 62.300 -0.010 0.000 0.874 72 V CB 0.832 32.676 31.823 0.035 0.000 1.002 72 V HN 1.085 nan 8.190 nan 0.000 0.424 73 G N 5.657 114.105 108.800 -0.587 0.000 2.525 73 G HA2 -0.217 4.128 3.960 0.641 0.000 0.248 73 G HA3 -0.217 4.128 3.960 0.641 0.000 0.248 73 G C 0.528 175.338 174.900 -0.150 0.000 1.238 73 G CA 0.250 44.905 45.100 -0.742 0.000 0.926 73 G HN 1.861 nan 8.290 nan 0.000 0.574 74 S N -0.150 115.509 115.700 -0.068 0.000 2.572 74 S HA 0.365 5.220 4.470 0.641 0.000 0.228 74 S C 0.591 175.225 174.600 0.058 0.000 0.963 74 S CA 0.676 58.897 58.200 0.034 0.000 0.939 74 S CB 0.945 64.163 63.200 0.030 0.000 0.804 74 S HN 0.754 nan 8.310 nan 0.000 0.480 75 Q N 3.733 123.511 119.800 -0.036 0.000 2.276 75 Q HA 0.101 4.825 4.340 0.641 0.000 0.267 75 Q C 0.139 176.112 176.000 -0.045 0.000 1.135 75 Q CA 0.203 55.977 55.803 -0.049 0.000 0.910 75 Q CB 0.068 28.741 28.738 -0.107 0.000 1.271 75 Q HN 0.407 nan 8.270 nan 0.000 0.417 76 R N 5.215 125.679 120.500 -0.059 0.000 2.347 76 R HA 0.309 5.033 4.340 0.641 0.000 0.304 76 R C -0.603 175.520 176.300 -0.294 0.000 1.072 76 R CA 0.016 55.947 56.100 -0.280 0.000 0.980 76 R CB 0.180 30.337 30.300 -0.238 0.000 0.986 76 R HN 0.789 nan 8.270 nan 0.000 0.448 77 M N 2.319 121.699 119.600 -0.367 0.000 2.464 77 M HA 0.424 5.289 4.480 0.641 0.000 0.308 77 M C -1.442 174.588 176.300 -0.450 0.000 1.127 77 M CA -1.138 53.955 55.300 -0.345 0.000 0.913 77 M CB 2.337 34.780 32.600 -0.262 0.000 1.689 77 M HN 0.087 nan 8.290 nan 0.000 0.445 78 V N 3.091 122.711 119.914 -0.490 0.000 2.398 78 V HA 0.522 5.026 4.120 0.641 0.000 0.286 78 V C -0.384 175.275 176.094 -0.726 0.000 1.026 78 V CA -0.680 61.257 62.300 -0.605 0.000 0.868 78 V CB 1.573 33.057 31.823 -0.565 0.000 0.982 78 V HN 0.746 nan 8.190 nan 0.000 0.443 79 V N 6.510 125.852 119.914 -0.953 0.000 2.357 79 V HA 0.483 4.988 4.120 0.641 0.000 0.284 79 V C -0.119 175.446 176.094 -0.881 0.000 1.018 79 V CA -0.452 61.203 62.300 -1.075 0.000 0.841 79 V CB 1.556 32.387 31.823 -1.652 0.000 0.991 79 V HN 0.843 nan 8.190 nan 0.000 0.437 80 M N 4.855 124.116 119.600 -0.566 0.000 2.209 80 M HA 0.486 5.350 4.480 0.641 0.000 0.355 80 M C -0.311 175.928 176.300 -0.102 0.000 1.171 80 M CA 0.105 55.223 55.300 -0.304 0.000 1.069 80 M CB 0.889 33.313 32.600 -0.292 0.000 1.622 80 M HN 0.582 nan 8.290 nan 0.000 0.459 81 H N 0.983 120.024 119.070 -0.048 0.000 2.524 81 H HA 0.677 5.621 4.556 0.646 0.000 0.353 81 H C -0.179 175.200 175.328 0.085 0.000 1.136 81 H CA 0.142 56.225 56.048 0.057 0.000 1.193 81 H CB 1.632 31.495 29.762 0.169 0.000 1.558 81 H HN 0.835 nan 8.280 nan 0.000 0.515 82 G N 2.926 111.678 108.800 -0.079 0.000 2.777 82 G HA2 -0.303 4.042 3.960 0.641 0.000 0.686 82 G HA3 -0.303 4.042 3.960 0.641 0.000 0.686 82 G C 0.066 175.011 174.900 0.075 0.000 1.177 82 G CA 0.202 45.334 45.100 0.053 0.000 0.775 82 G HN 0.785 nan 8.290 nan 0.000 0.613 83 Y N 2.035 122.318 120.300 -0.028 0.000 2.069 83 Y HA -0.272 4.652 4.550 0.624 0.000 0.278 83 Y C 2.810 178.649 175.900 -0.100 0.000 1.175 83 Y CA 3.035 61.047 58.100 -0.147 0.000 1.134 83 Y CB -0.194 37.996 38.460 -0.450 0.000 0.965 83 Y HN 0.801 nan 8.280 nan 0.000 0.498 84 K N 0.040 120.421 120.400 -0.032 0.000 2.015 84 K HA -0.298 4.406 4.320 0.641 0.000 0.216 84 K C 2.256 178.821 176.600 -0.059 0.000 1.052 84 K CA 1.936 58.174 56.287 -0.082 0.000 0.937 84 K CB -0.633 31.912 32.500 0.075 0.000 0.719 84 K HN 0.478 nan 8.250 nan 0.000 0.446 85 A N 0.146 122.987 122.820 0.035 0.000 1.930 85 A HA -0.067 4.637 4.320 0.641 0.000 0.217 85 A C 2.228 179.843 177.584 0.052 0.000 1.175 85 A CA 1.451 53.555 52.037 0.113 0.000 0.627 85 A CB -0.390 18.695 19.000 0.142 0.000 0.815 85 A HN 0.200 nan 8.150 nan 0.000 0.443 86 V N 0.096 119.979 119.914 -0.052 0.000 2.323 86 V HA -0.233 4.271 4.120 0.641 0.000 0.244 86 V C 2.450 178.470 176.094 -0.123 0.000 1.041 86 V CA 2.182 64.418 62.300 -0.106 0.000 1.025 86 V CB -0.646 31.111 31.823 -0.110 0.000 0.656 86 V HN 0.574 nan 8.190 nan 0.000 0.451 87 K N 0.118 120.368 120.400 -0.250 0.000 2.000 87 K HA -0.301 4.403 4.320 0.641 0.000 0.218 87 K C 2.189 178.755 176.600 -0.056 0.000 1.053 87 K CA 2.482 58.603 56.287 -0.277 0.000 0.946 87 K CB -0.286 31.840 32.500 -0.622 0.000 0.723 87 K HN 0.561 nan 8.250 nan 0.000 0.446 88 E N -0.357 119.863 120.200 0.033 0.000 2.065 88 E HA -0.265 4.470 4.350 0.641 0.000 0.201 88 E C 1.969 178.838 176.600 0.448 0.000 1.016 88 E CA 1.498 58.040 56.400 0.236 0.000 0.818 88 E CB -0.231 29.656 29.700 0.312 0.000 0.749 88 E HN 0.455 nan 8.360 nan 0.000 0.453 89 A N 0.665 123.744 122.820 0.431 0.000 1.908 89 A HA -0.180 4.524 4.320 0.641 0.000 0.218 89 A C 2.080 179.876 177.584 0.353 0.000 1.181 89 A CA 1.234 53.521 52.037 0.416 0.000 0.627 89 A CB -0.329 18.630 19.000 -0.067 0.000 0.818 89 A HN 0.101 nan 8.150 nan 0.000 0.445 90 L N -1.123 120.181 121.223 0.136 0.000 2.131 90 L HA 0.094 4.818 4.340 0.641 0.000 0.206 90 L C 2.282 179.226 176.870 0.124 0.000 1.087 90 L CA 1.316 56.205 54.840 0.082 0.000 0.767 90 L CB -0.580 41.466 42.059 -0.022 0.000 0.917 90 L HN 0.351 nan 8.230 nan 0.000 0.441 91 L N -1.801 119.487 121.223 0.109 0.000 2.362 91 L HA 0.053 4.777 4.340 0.641 0.000 0.204 91 L C 1.831 178.729 176.870 0.048 0.000 1.060 91 L CA 0.188 55.070 54.840 0.070 0.000 0.827 91 L CB -0.201 41.875 42.059 0.029 0.000 1.027 91 L HN 0.091 nan 8.230 nan 0.000 0.474 92 D N -0.153 120.286 120.400 0.066 0.000 2.149 92 D HA -0.105 4.919 4.640 0.641 0.000 0.201 92 D C 0.560 176.707 176.300 -0.256 0.000 0.972 92 D CA 1.422 55.354 54.000 -0.112 0.000 0.835 92 D CB 0.064 40.765 40.800 -0.164 0.000 0.966 92 D HN 0.299 nan 8.370 nan 0.000 0.476 93 Y N 1.037 121.326 120.300 -0.019 0.000 2.724 93 Y HA 0.159 5.091 4.550 0.637 0.000 0.370 93 Y C 1.183 176.958 175.900 -0.207 0.000 0.978 93 Y CA -0.937 57.036 58.100 -0.212 0.000 1.443 93 Y CB 0.278 38.456 38.460 -0.471 0.000 1.386 93 Y HN -0.230 nan 8.280 nan 0.000 0.557 94 K N -0.620 119.804 120.400 0.039 0.000 1.998 94 K HA -0.275 4.429 4.320 0.641 0.000 0.228 94 K C 1.081 177.727 176.600 0.076 0.000 1.053 94 K CA 2.308 58.640 56.287 0.075 0.000 0.988 94 K CB -0.815 31.718 32.500 0.054 0.000 0.735 94 K HN 0.252 nan 8.250 nan 0.000 0.448 95 D N 0.408 120.829 120.400 0.034 0.000 2.144 95 D HA -0.107 4.918 4.640 0.641 0.000 0.199 95 D C 1.939 178.256 176.300 0.029 0.000 0.984 95 D CA 1.148 55.179 54.000 0.051 0.000 0.834 95 D CB -0.111 40.707 40.800 0.030 0.000 0.955 95 D HN 0.368 nan 8.370 nan 0.000 0.465 96 E N -0.019 120.139 120.200 -0.070 0.000 2.058 96 E HA -0.146 4.589 4.350 0.641 0.000 0.194 96 E C 1.188 177.797 176.600 0.014 0.000 0.997 96 E CA 0.925 57.238 56.400 -0.144 0.000 0.801 96 E CB -0.132 29.320 29.700 -0.413 0.000 0.746 96 E HN 0.261 nan 8.360 nan 0.000 0.450 97 F N 0.028 120.040 119.950 0.102 0.000 2.639 97 F HA 0.205 5.114 4.527 0.636 0.000 0.300 97 F C 1.293 177.162 175.800 0.115 0.000 1.109 97 F CA -0.325 57.730 58.000 0.091 0.000 1.335 97 F CB -0.437 38.616 39.000 0.088 0.000 1.014 97 F HN -0.100 nan 8.300 nan 0.000 0.537 98 S N -1.333 114.475 115.700 0.181 0.000 2.607 98 S HA 0.169 5.023 4.470 0.641 0.000 0.224 98 S C 1.359 175.789 174.600 -0.284 0.000 0.969 98 S CA 0.088 58.294 58.200 0.011 0.000 0.927 98 S CB -0.583 62.712 63.200 0.158 0.000 0.772 98 S HN 0.246 nan 8.310 nan 0.000 0.533 99 G N 1.244 109.929 108.800 -0.191 0.000 2.606 99 G HA2 0.466 4.811 3.960 0.641 0.000 0.252 99 G HA3 0.466 4.811 3.960 0.641 0.000 0.252 99 G C -0.423 174.222 174.900 -0.426 0.000 1.206 99 G CA -0.848 44.082 45.100 -0.282 0.000 0.861 99 G HN 0.337 nan 8.290 nan 0.000 0.561 100 R N 0.108 120.381 120.500 -0.378 0.000 2.310 100 R HA 0.510 5.234 4.340 0.641 0.000 0.324 100 R C 0.600 176.803 176.300 -0.162 0.000 0.955 100 R CA -0.175 55.727 56.100 -0.331 0.000 0.830 100 R CB 0.608 30.685 30.300 -0.373 0.000 1.154 100 R HN 0.678 nan 8.270 nan 0.000 0.458 101 G N 2.483 111.210 108.800 -0.120 0.000 2.491 101 G HA2 0.006 4.350 3.960 0.641 0.000 0.238 101 G HA3 0.006 4.350 3.960 0.641 0.000 0.238 101 G C -0.683 174.216 174.900 -0.002 0.000 1.277 101 G CA -0.353 44.712 45.100 -0.058 0.000 0.851 101 G HN 0.674 nan 8.290 nan 0.000 0.573 102 D N 0.323 120.725 120.400 0.004 0.000 2.348 102 D HA 0.205 5.229 4.640 0.641 0.000 0.253 102 D C -0.014 176.327 176.300 0.068 0.000 1.161 102 D CA 0.034 54.057 54.000 0.038 0.000 0.876 102 D CB 0.695 41.495 40.800 0.001 0.000 1.160 102 D HN 0.107 nan 8.370 nan 0.000 0.459 103 L N 6.498 127.806 121.223 0.143 0.000 2.433 103 L HA 0.276 5.000 4.340 0.641 0.000 0.256 103 L C -1.623 175.329 176.870 0.136 0.000 1.063 103 L CA -1.558 53.393 54.840 0.184 0.000 0.922 103 L CB 1.957 44.237 42.059 0.368 0.000 1.238 103 L HN 0.292 nan 8.230 nan 0.000 0.466 104 P HA -0.181 nan 4.420 nan 0.000 0.218 104 P C 1.552 178.876 177.300 0.040 0.000 1.148 104 P CA 0.939 64.061 63.100 0.036 0.000 0.822 104 P CB 0.321 31.945 31.700 -0.126 0.000 0.784 105 A N -1.612 121.233 122.820 0.041 0.000 2.084 105 A HA -0.152 4.552 4.320 0.641 0.000 0.221 105 A C 1.094 178.221 177.584 -0.761 0.000 1.161 105 A CA 1.328 53.169 52.037 -0.327 0.000 0.653 105 A CB -1.504 17.231 19.000 -0.442 0.000 0.802 105 A HN 0.189 nan 8.150 nan 0.000 0.457 106 F N -0.548 119.131 119.950 -0.452 0.000 2.893 106 F HA 0.233 5.147 4.527 0.645 0.000 0.340 106 F C 1.304 176.937 175.800 -0.278 0.000 1.300 106 F CA -0.427 57.217 58.000 -0.593 0.000 1.227 106 F CB 0.049 38.311 39.000 -1.229 0.000 1.044 106 F HN 0.432 nan 8.300 nan 0.000 0.512 107 H N -1.069 118.025 119.070 0.039 0.000 2.491 107 H HA 0.034 4.975 4.556 0.642 0.000 0.290 107 H C 1.875 177.258 175.328 0.091 0.000 1.050 107 H CA 1.017 57.102 56.048 0.062 0.000 1.309 107 H CB -0.608 29.173 29.762 0.032 0.000 1.392 107 H HN 0.233 nan 8.280 nan 0.000 0.554 108 A N 0.514 123.576 122.820 0.403 0.000 2.167 108 A HA -0.055 4.649 4.320 0.641 0.000 0.214 108 A C 1.565 179.329 177.584 0.300 0.000 1.151 108 A CA 0.890 53.131 52.037 0.340 0.000 0.735 108 A CB -0.524 18.664 19.000 0.314 0.000 0.802 108 A HN 0.677 nan 8.150 nan 0.000 0.467 109 H N -2.091 117.056 119.070 0.129 0.000 2.855 109 H HA 0.131 5.071 4.556 0.640 0.000 0.259 109 H C 0.449 175.894 175.328 0.194 0.000 0.972 109 H CA -0.378 55.767 56.048 0.162 0.000 1.213 109 H CB 0.356 30.180 29.762 0.103 0.000 1.451 109 H HN 0.327 nan 8.280 nan 0.000 0.484 110 R N 2.354 123.024 120.500 0.284 0.000 2.486 110 R HA -0.102 4.622 4.340 0.641 0.000 0.303 110 R C -0.279 176.124 176.300 0.172 0.000 0.958 110 R CA 0.444 56.684 56.100 0.233 0.000 1.077 110 R CB -0.507 29.904 30.300 0.185 0.000 0.921 110 R HN 0.272 nan 8.270 nan 0.000 0.406 111 D N 1.105 121.599 120.400 0.156 0.000 3.079 111 D HA -0.201 4.823 4.640 0.641 0.000 0.214 111 D C -0.489 175.876 176.300 0.109 0.000 1.145 111 D CA 1.226 55.292 54.000 0.111 0.000 0.958 111 D CB -0.578 40.270 40.800 0.079 0.000 1.117 111 D HN 0.490 nan 8.370 nan 0.000 0.416 112 R N -0.721 119.859 120.500 0.133 0.000 2.943 112 R HA 0.765 5.489 4.340 0.641 0.000 0.246 112 R C 1.503 177.894 176.300 0.151 0.000 1.201 112 R CA 0.158 56.325 56.100 0.113 0.000 1.056 112 R CB 0.497 30.853 30.300 0.093 0.000 1.243 112 R HN 0.048 nan 8.270 nan 0.000 0.498 113 G N 0.575 109.449 108.800 0.124 0.000 2.622 113 G HA2 -0.375 3.970 3.960 0.641 0.000 0.307 113 G HA3 -0.375 3.970 3.960 0.641 0.000 0.307 113 G C 0.497 175.513 174.900 0.192 0.000 1.226 113 G CA 0.944 46.135 45.100 0.152 0.000 0.997 113 G HN 0.673 nan 8.290 nan 0.000 0.551 114 I N -1.744 118.944 120.570 0.197 0.000 3.859 114 I HA 0.351 4.905 4.170 0.641 0.000 0.266 114 I C 2.371 178.514 176.117 0.043 0.000 1.132 114 I CA 0.521 61.955 61.300 0.223 0.000 1.361 114 I CB -0.110 38.013 38.000 0.205 0.000 1.690 114 I HN 0.483 nan 8.210 nan 0.000 0.424 115 I N 1.210 121.725 120.570 -0.092 0.000 2.151 115 I HA -0.253 4.301 4.170 0.641 0.000 0.243 115 I C 1.041 176.782 176.117 -0.626 0.000 1.080 115 I CA 1.967 62.986 61.300 -0.468 0.000 1.339 115 I CB -0.239 37.289 38.000 -0.787 0.000 1.039 115 I HN 0.198 nan 8.210 nan 0.000 0.409 116 F N 0.912 120.851 119.950 -0.018 0.000 2.750 116 F HA 0.209 5.125 4.527 0.648 0.000 0.297 116 F C 0.692 176.481 175.800 -0.017 0.000 1.138 116 F CA -0.488 57.496 58.000 -0.026 0.000 1.346 116 F CB -0.280 38.739 39.000 0.031 0.000 0.965 116 F HN 0.099 nan 8.300 nan 0.000 0.514 117 N N 0.058 118.765 118.700 0.012 0.000 2.399 117 N HA 0.101 5.225 4.740 0.641 0.000 0.280 117 N C -0.290 175.156 175.510 -0.107 0.000 1.008 117 N CA -0.069 52.996 53.050 0.025 0.000 0.894 117 N CB 1.265 39.833 38.487 0.135 0.000 1.273 117 N HN -0.021 nan 8.380 nan 0.000 0.486 118 N N 2.171 120.845 118.700 -0.044 0.000 2.254 118 N HA 0.174 5.299 4.740 0.641 0.000 0.190 118 N C 0.677 176.193 175.510 0.010 0.000 1.107 118 N CA 0.006 53.012 53.050 -0.073 0.000 0.869 118 N CB 0.411 38.864 38.487 -0.057 0.000 0.983 118 N HN 0.725 nan 8.380 nan 0.000 0.487 119 G N 0.301 109.137 108.800 0.060 0.000 2.588 119 G HA2 0.181 4.526 3.960 0.641 0.000 0.278 119 G HA3 0.181 4.526 3.960 0.641 0.000 0.278 119 G C -1.600 173.372 174.900 0.121 0.000 1.307 119 G CA -0.668 44.477 45.100 0.076 0.000 1.016 119 G HN 0.081 nan 8.290 nan 0.000 0.503 120 P HA 0.002 nan 4.420 nan 0.000 0.245 120 P C 1.202 178.537 177.300 0.058 0.000 1.212 120 P CA 0.862 64.013 63.100 0.083 0.000 0.774 120 P CB 0.399 32.127 31.700 0.047 0.000 0.999 121 T N -2.724 111.867 114.554 0.062 0.000 3.088 121 T HA -0.036 4.698 4.350 0.641 0.000 0.259 121 T C 1.254 175.971 174.700 0.028 0.000 1.122 121 T CA 0.049 62.151 62.100 0.003 0.000 1.095 121 T CB -0.665 68.192 68.868 -0.017 0.000 0.930 121 T HN 0.057 nan 8.240 nan 0.000 0.508 122 W N 1.892 123.166 121.300 -0.044 0.000 2.407 122 W HA 0.156 5.194 4.660 0.631 0.000 0.305 122 W C 2.182 178.685 176.519 -0.027 0.000 1.196 122 W CA 1.107 58.431 57.345 -0.035 0.000 1.311 122 W CB -0.277 29.167 29.460 -0.027 0.000 1.135 122 W HN 0.140 nan 8.180 nan 0.000 0.514 123 K N 0.019 120.130 120.400 -0.482 0.000 2.063 123 K HA -0.216 4.488 4.320 0.641 0.000 0.208 123 K C 1.565 177.893 176.600 -0.454 0.000 1.048 123 K CA 2.173 58.034 56.287 -0.711 0.000 0.928 123 K CB -0.296 31.987 32.500 -0.361 0.000 0.713 123 K HN 0.037 nan 8.250 nan 0.000 0.442 124 D N 0.102 120.347 120.400 -0.260 0.000 2.162 124 D HA -0.033 4.991 4.640 0.641 0.000 0.205 124 D C 1.814 178.070 176.300 -0.074 0.000 0.964 124 D CA 0.810 54.725 54.000 -0.142 0.000 0.847 124 D CB 0.009 40.746 40.800 -0.104 0.000 0.988 124 D HN 0.214 nan 8.370 nan 0.000 0.480 125 I N 0.600 121.089 120.570 -0.135 0.000 2.226 125 I HA -0.226 4.328 4.170 0.641 0.000 0.245 125 I C 2.566 178.682 176.117 -0.001 0.000 1.100 125 I CA 0.901 62.186 61.300 -0.026 0.000 1.374 125 I CB -0.163 37.794 38.000 -0.071 0.000 1.057 125 I HN -0.053 nan 8.210 nan 0.000 0.413 126 R N 1.309 121.699 120.500 -0.183 0.000 2.066 126 R HA -0.184 4.541 4.340 0.641 0.000 0.232 126 R C 2.487 178.719 176.300 -0.113 0.000 1.131 126 R CA 1.586 57.579 56.100 -0.179 0.000 0.955 126 R CB -0.202 29.852 30.300 -0.409 0.000 0.851 126 R HN 0.198 nan 8.270 nan 0.000 0.432 127 R N -0.660 119.760 120.500 -0.134 0.000 2.152 127 R HA -0.144 4.580 4.340 0.641 0.000 0.232 127 R C 1.936 178.266 176.300 0.050 0.000 1.117 127 R CA 1.435 57.504 56.100 -0.052 0.000 0.981 127 R CB -0.298 29.968 30.300 -0.057 0.000 0.870 127 R HN 0.247 nan 8.270 nan 0.000 0.451 128 F N 0.024 119.953 119.950 -0.035 0.000 2.270 128 F HA 0.096 5.009 4.527 0.643 0.000 0.295 128 F C 1.999 177.814 175.800 0.027 0.000 1.087 128 F CA 1.082 59.093 58.000 0.018 0.000 1.365 128 F CB -0.070 38.978 39.000 0.079 0.000 1.056 128 F HN -0.071 nan 8.300 nan 0.000 0.506 129 S N 0.898 116.575 115.700 -0.037 0.000 2.383 129 S HA -0.107 4.748 4.470 0.641 0.000 0.227 129 S C 2.200 176.717 174.600 -0.137 0.000 1.026 129 S CA 1.055 59.192 58.200 -0.106 0.000 0.981 129 S CB -0.479 62.721 63.200 -0.001 0.000 0.818 129 S HN 0.334 nan 8.310 nan 0.000 0.472 130 L N 1.130 122.297 121.223 -0.093 0.000 1.970 130 L HA -0.171 4.553 4.340 0.641 0.000 0.212 130 L C 2.667 179.475 176.870 -0.103 0.000 1.071 130 L CA 1.521 56.314 54.840 -0.078 0.000 0.751 130 L CB -1.346 40.682 42.059 -0.051 0.000 0.889 130 L HN 0.336 nan 8.230 nan 0.000 0.432 131 T N -0.803 113.670 114.554 -0.135 0.000 2.620 131 T HA -0.259 4.476 4.350 0.641 0.000 0.267 131 T C 1.763 176.357 174.700 -0.177 0.000 1.044 131 T CA 2.270 64.281 62.100 -0.148 0.000 1.161 131 T CB -0.489 68.285 68.868 -0.156 0.000 0.862 131 T HN 0.416 nan 8.240 nan 0.000 0.438 132 T N 2.561 116.929 114.554 -0.310 0.000 2.622 132 T HA -0.052 4.682 4.350 0.641 0.000 0.266 132 T C 2.029 176.748 174.700 0.032 0.000 1.047 132 T CA 1.196 63.181 62.100 -0.192 0.000 1.159 132 T CB -0.704 67.959 68.868 -0.341 0.000 0.863 132 T HN 0.238 nan 8.240 nan 0.000 0.422 133 L N 0.466 121.669 121.223 -0.033 0.000 1.978 133 L HA -0.221 4.503 4.340 0.641 0.000 0.218 133 L C 2.998 179.893 176.870 0.042 0.000 1.075 133 L CA 1.664 56.512 54.840 0.013 0.000 0.767 133 L CB -0.580 41.460 42.059 -0.031 0.000 0.890 133 L HN 0.170 nan 8.230 nan 0.000 0.434 134 R N 0.023 120.521 120.500 -0.004 0.000 2.117 134 R HA -0.183 4.542 4.340 0.641 0.000 0.243 134 R C 1.986 178.282 176.300 -0.006 0.000 1.143 134 R CA 1.720 57.816 56.100 -0.008 0.000 0.968 134 R CB -0.249 30.035 30.300 -0.026 0.000 0.863 134 R HN 0.547 nan 8.270 nan 0.000 0.444 135 N N -0.611 118.080 118.700 -0.015 0.000 2.251 135 N HA -0.124 5.001 4.740 0.641 0.000 0.181 135 N C 1.617 177.051 175.510 -0.127 0.000 1.019 135 N CA 1.046 54.050 53.050 -0.077 0.000 0.862 135 N CB -0.393 38.017 38.487 -0.128 0.000 0.992 135 N HN 0.266 nan 8.380 nan 0.000 0.429 136 Y N 1.736 122.010 120.300 -0.042 0.000 2.333 136 Y HA 0.006 4.939 4.550 0.638 0.000 0.290 136 Y C 2.070 177.965 175.900 -0.008 0.000 1.144 136 Y CA 0.657 58.743 58.100 -0.023 0.000 1.228 136 Y CB -0.631 37.811 38.460 -0.030 0.000 0.985 136 Y HN -0.031 nan 8.280 nan 0.000 0.542 141 Q N -1.766 118.045 119.800 0.018 0.000 6.027 141 Q HA -0.139 4.585 4.340 0.641 0.000 0.290 141 Q C 1.053 177.077 176.000 0.041 0.000 1.224 141 Q CA 2.004 57.824 55.803 0.028 0.000 0.731 141 Q CB -1.959 26.791 28.738 0.021 0.000 0.521 141 Q HN 0.429 nan 8.270 nan 0.000 0.977 142 G N 1.172 109.994 108.800 0.036 0.000 2.440 142 G HA2 -0.300 4.044 3.960 0.641 0.000 0.218 142 G HA3 -0.300 4.044 3.960 0.641 0.000 0.218 142 G C 1.147 176.097 174.900 0.083 0.000 1.154 142 G CA 1.270 46.404 45.100 0.055 0.000 0.767 142 G HN 0.348 nan 8.290 nan 0.000 0.552 143 N N 0.302 119.049 118.700 0.078 0.000 2.106 143 N HA -0.059 5.066 4.740 0.641 0.000 0.188 143 N C 2.053 177.623 175.510 0.101 0.000 1.029 143 N CA 1.098 54.203 53.050 0.092 0.000 0.848 143 N CB -0.433 38.100 38.487 0.077 0.000 1.007 143 N HN 0.536 nan 8.380 nan 0.000 0.423 144 E N 0.450 120.703 120.200 0.088 0.000 2.070 144 E HA -0.196 4.538 4.350 0.641 0.000 0.197 144 E C 1.852 178.518 176.600 0.109 0.000 1.004 144 E CA 1.541 58.001 56.400 0.100 0.000 0.805 144 E CB -0.066 29.685 29.700 0.084 0.000 0.744 144 E HN 0.309 nan 8.360 nan 0.000 0.451 145 S N 0.314 116.071 115.700 0.096 0.000 2.368 145 S HA -0.196 4.658 4.470 0.641 0.000 0.224 145 S C 2.134 176.807 174.600 0.121 0.000 1.029 145 S CA 1.274 59.533 58.200 0.097 0.000 0.988 145 S CB -0.306 62.939 63.200 0.075 0.000 0.838 145 S HN 0.270 nan 8.310 nan 0.000 0.462 146 R N 0.506 121.084 120.500 0.129 0.000 2.080 146 R HA -0.046 4.678 4.340 0.641 0.000 0.236 146 R C 2.348 178.762 176.300 0.191 0.000 1.137 146 R CA 2.017 58.212 56.100 0.159 0.000 0.943 146 R CB -0.599 29.793 30.300 0.154 0.000 0.846 146 R HN 0.568 nan 8.270 nan 0.000 0.431 147 I N 0.878 121.554 120.570 0.177 0.000 2.127 147 I HA -0.351 4.203 4.170 0.641 0.000 0.241 147 I C 2.678 178.918 176.117 0.205 0.000 1.075 147 I CA 1.650 63.066 61.300 0.193 0.000 1.334 147 I CB -0.465 37.639 38.000 0.173 0.000 1.040 147 I HN 0.364 nan 8.210 nan 0.000 0.405 148 Q N 0.134 120.041 119.800 0.177 0.000 2.096 148 Q HA -0.264 4.461 4.340 0.641 0.000 0.208 148 Q C 2.456 178.570 176.000 0.190 0.000 0.993 148 Q CA 1.583 57.487 55.803 0.169 0.000 0.862 148 Q CB -0.160 28.659 28.738 0.135 0.000 0.915 148 Q HN 0.327 nan 8.270 nan 0.000 0.416 149 R N 0.606 121.224 120.500 0.196 0.000 2.082 149 R HA -0.166 4.558 4.340 0.641 0.000 0.234 149 R C 2.084 178.606 176.300 0.370 0.000 1.136 149 R CA 1.521 57.760 56.100 0.231 0.000 0.935 149 R CB -0.785 29.649 30.300 0.224 0.000 0.842 149 R HN 0.245 nan 8.270 nan 0.000 0.430 150 E N 0.531 120.976 120.200 0.409 0.000 2.130 150 E HA -0.122 4.613 4.350 0.641 0.000 0.196 150 E C 1.695 178.580 176.600 0.474 0.000 0.998 150 E CA 1.596 58.309 56.400 0.522 0.000 0.806 150 E CB -0.291 29.655 29.700 0.410 0.000 0.738 150 E HN 0.342 nan 8.360 nan 0.000 0.459 151 A N 0.459 123.479 122.820 0.334 0.000 1.972 151 A HA -0.244 4.461 4.320 0.641 0.000 0.219 151 A C 2.209 179.909 177.584 0.194 0.000 1.169 151 A CA 1.778 53.972 52.037 0.262 0.000 0.635 151 A CB -1.006 18.124 19.000 0.216 0.000 0.810 151 A HN 0.588 nan 8.150 nan 0.000 0.446 152 H N -1.090 118.033 119.070 0.090 0.000 2.319 152 H HA -0.190 4.750 4.556 0.640 0.000 0.299 152 H C 1.746 176.995 175.328 -0.132 0.000 1.092 152 H CA 2.243 58.239 56.048 -0.086 0.000 1.302 152 H CB -0.413 29.209 29.762 -0.235 0.000 1.373 152 H HN 0.478 nan 8.280 nan 0.000 0.497 153 F N 0.226 120.170 119.950 -0.010 0.000 2.186 153 F HA -0.109 4.801 4.527 0.639 0.000 0.299 153 F C 2.643 178.256 175.800 -0.312 0.000 1.090 153 F CA 0.645 58.542 58.000 -0.172 0.000 1.307 153 F CB -0.462 38.614 39.000 0.126 0.000 1.019 153 F HN 0.159 nan 8.300 nan 0.000 0.489 154 L N 0.234 121.586 121.223 0.216 0.000 1.976 154 L HA -0.180 4.544 4.340 0.641 0.000 0.209 154 L C 2.107 179.009 176.870 0.054 0.000 1.071 154 L CA 1.826 56.814 54.840 0.247 0.000 0.746 154 L CB -0.994 41.258 42.059 0.322 0.000 0.890 154 L HN 0.093 nan 8.230 nan 0.000 0.432 155 L N -0.341 120.895 121.223 0.022 0.000 2.012 155 L HA -0.255 4.470 4.340 0.641 0.000 0.210 155 L C 2.591 179.437 176.870 -0.040 0.000 1.073 155 L CA 1.897 56.762 54.840 0.043 0.000 0.748 155 L CB -0.920 41.117 42.059 -0.036 0.000 0.891 155 L HN 0.498 nan 8.230 nan 0.000 0.431 156 E N 0.881 120.943 120.200 -0.231 0.000 2.070 156 E HA -0.308 4.426 4.350 0.641 0.000 0.197 156 E C 2.175 178.669 176.600 -0.177 0.000 1.004 156 E CA 1.588 57.837 56.400 -0.251 0.000 0.805 156 E CB -0.131 29.320 29.700 -0.416 0.000 0.744 156 E HN 0.447 nan 8.360 nan 0.000 0.451 157 A N 0.769 123.453 122.820 -0.226 0.000 1.972 157 A HA -0.085 4.619 4.320 0.641 0.000 0.219 157 A C 2.222 179.684 177.584 -0.204 0.000 1.169 157 A CA 1.135 53.057 52.037 -0.190 0.000 0.635 157 A CB -0.439 18.462 19.000 -0.165 0.000 0.810 157 A HN 0.360 nan 8.150 nan 0.000 0.446 158 L N -1.712 119.377 121.223 -0.224 0.000 2.162 158 L HA -0.024 4.701 4.340 0.641 0.000 0.205 158 L C 2.677 179.358 176.870 -0.315 0.000 1.086 158 L CA 1.007 55.578 54.840 -0.449 0.000 0.778 158 L CB -0.355 41.283 42.059 -0.701 0.000 0.928 158 L HN 0.417 nan 8.230 nan 0.000 0.446 159 R N 0.902 121.435 120.500 0.056 0.000 2.088 159 R HA -0.271 4.453 4.340 0.641 0.000 0.232 159 R C 2.294 178.614 176.300 0.032 0.000 1.136 159 R CA 2.070 58.294 56.100 0.207 0.000 0.926 159 R CB -0.145 30.245 30.300 0.151 0.000 0.837 159 R HN -0.017 nan 8.270 nan 0.000 0.429 160 K N -0.087 120.291 120.400 -0.037 0.000 2.148 160 K HA -0.198 4.507 4.320 0.641 0.000 0.213 160 K C 1.559 178.117 176.600 -0.070 0.000 1.050 160 K CA 2.453 58.706 56.287 -0.056 0.000 0.932 160 K CB -0.451 32.002 32.500 -0.078 0.000 0.717 160 K HN 0.539 nan 8.250 nan 0.000 0.462 161 T N -1.989 112.475 114.554 -0.150 0.000 3.227 161 T HA -0.041 4.693 4.350 0.641 0.000 0.257 161 T C 0.443 175.130 174.700 -0.021 0.000 1.162 161 T CA 0.588 62.600 62.100 -0.145 0.000 1.051 161 T CB -0.230 68.398 68.868 -0.400 0.000 0.953 161 T HN 0.335 nan 8.240 nan 0.000 0.535 162 Q N 0.601 120.408 119.800 0.011 0.000 2.411 162 Q HA -0.198 4.526 4.340 0.641 0.000 0.305 162 Q C 1.330 177.378 176.000 0.079 0.000 1.273 162 Q CA 1.058 56.892 55.803 0.052 0.000 0.895 162 Q CB -1.980 26.780 28.738 0.036 0.000 1.198 162 Q HN 1.057 nan 8.270 nan 0.000 0.470 163 G N -1.735 107.132 108.800 0.111 0.000 2.205 163 G HA2 -0.384 3.961 3.960 0.641 0.000 0.269 163 G HA3 -0.384 3.961 3.960 0.641 0.000 0.269 163 G C 0.097 175.079 174.900 0.137 0.000 0.977 163 G CA 0.615 45.798 45.100 0.138 0.000 0.652 163 G HN 0.491 nan 8.290 nan 0.000 0.539 164 Q N 0.448 120.328 119.800 0.132 0.000 2.312 164 Q HA 0.349 5.073 4.340 0.641 0.000 0.236 164 Q C -2.198 173.924 176.000 0.203 0.000 0.965 164 Q CA -1.606 54.275 55.803 0.130 0.000 0.894 164 Q CB 0.672 29.469 28.738 0.098 0.000 1.225 164 Q HN 0.162 nan 8.270 nan 0.000 0.478 165 P HA -0.023 nan 4.420 nan 0.000 0.262 165 P C -1.031 176.391 177.300 0.203 0.000 1.182 165 P CA 0.633 63.799 63.100 0.109 0.000 0.761 165 P CB -0.031 31.697 31.700 0.046 0.000 0.795 166 F N -0.222 119.727 119.950 -0.001 0.000 2.608 166 F HA 0.478 5.389 4.527 0.639 0.000 0.309 166 F C -0.823 174.944 175.800 -0.055 0.000 1.103 166 F CA -1.445 56.546 58.000 -0.015 0.000 0.954 166 F CB 1.222 40.218 39.000 -0.007 0.000 1.267 166 F HN 0.025 nan 8.300 nan 0.000 0.444 167 D N 4.973 125.349 120.400 -0.039 0.000 2.371 167 D HA 0.199 5.223 4.640 0.641 0.000 0.256 167 D C -1.485 174.796 176.300 -0.031 0.000 1.193 167 D CA -2.073 51.815 54.000 -0.188 0.000 0.881 167 D CB 1.683 42.414 40.800 -0.115 0.000 1.143 167 D HN 0.426 nan 8.370 nan 0.000 0.473 168 P HA -0.074 nan 4.420 nan 0.000 0.229 168 P C 1.142 178.405 177.300 -0.062 0.000 1.160 168 P CA 0.484 63.616 63.100 0.052 0.000 0.777 168 P CB 0.241 31.895 31.700 -0.078 0.000 0.814 169 T N 0.184 114.558 114.554 -0.299 0.000 2.680 169 T HA -0.176 4.559 4.350 0.641 0.000 0.268 169 T C 1.008 175.397 174.700 -0.517 0.000 1.033 169 T CA 1.550 63.327 62.100 -0.537 0.000 1.152 169 T CB -0.831 67.488 68.868 -0.916 0.000 0.859 169 T HN 0.221 nan 8.240 nan 0.000 0.452 170 F N -0.554 119.384 119.950 -0.021 0.000 2.708 170 F HA 0.413 5.325 4.527 0.641 0.000 0.300 170 F C 1.170 176.949 175.800 -0.035 0.000 1.118 170 F CA -0.621 57.338 58.000 -0.067 0.000 1.307 170 F CB 0.411 39.369 39.000 -0.070 0.000 0.986 170 F HN 0.020 nan 8.300 nan 0.000 0.522 171 L N -0.294 121.014 121.223 0.141 0.000 2.453 171 L HA 0.278 5.002 4.340 0.641 0.000 0.190 171 L C 1.827 178.778 176.870 0.136 0.000 1.093 171 L CA 1.236 56.172 54.840 0.160 0.000 0.834 171 L CB -0.641 41.520 42.059 0.170 0.000 1.090 171 L HN -0.017 nan 8.230 nan 0.000 0.489 172 I N 0.449 121.098 120.570 0.131 0.000 2.567 172 I HA -0.123 4.431 4.170 0.641 0.000 0.257 172 I C 2.279 178.442 176.117 0.077 0.000 1.184 172 I CA 1.436 62.812 61.300 0.126 0.000 1.451 172 I CB -0.846 37.231 38.000 0.128 0.000 1.089 172 I HN 0.357 nan 8.210 nan 0.000 0.441 173 G N -1.057 107.753 108.800 0.018 0.000 2.421 173 G HA2 -0.184 4.161 3.960 0.641 0.000 0.217 173 G HA3 -0.184 4.161 3.960 0.641 0.000 0.217 173 G C 1.692 176.556 174.900 -0.059 0.000 1.143 173 G CA 0.782 45.876 45.100 -0.009 0.000 0.784 173 G HN 0.457 nan 8.290 nan 0.000 0.541 174 C N 1.085 120.289 119.300 -0.160 0.000 2.422 174 C HA 0.173 5.018 4.460 0.641 0.000 0.279 174 C C 3.436 178.436 174.990 0.016 0.000 1.305 174 C CA 0.564 59.449 59.018 -0.223 0.000 1.757 174 C CB -1.001 26.324 27.740 -0.691 0.000 1.962 174 C HN 0.560 nan 8.230 nan 0.000 0.499 175 A N 2.324 125.186 122.820 0.069 0.000 1.845 175 A HA -0.092 4.612 4.320 0.641 0.000 0.215 175 A C 0.533 178.248 177.584 0.218 0.000 1.195 175 A CA 2.038 54.208 52.037 0.220 0.000 0.616 175 A CB -1.886 17.275 19.000 0.268 0.000 0.832 175 A HN 0.494 nan 8.150 nan 0.000 0.443 176 P HA -0.109 nan 4.420 nan 0.000 0.220 176 P C 1.723 179.151 177.300 0.213 0.000 1.148 176 P CA 1.178 64.385 63.100 0.178 0.000 0.803 176 P CB -0.411 31.372 31.700 0.138 0.000 0.782 177 C N 0.273 119.701 119.300 0.214 0.000 2.455 177 C HA -0.102 4.742 4.460 0.641 0.000 0.281 177 C C 2.688 177.984 174.990 0.511 0.000 1.237 177 C CA 1.167 60.379 59.018 0.323 0.000 1.726 177 C CB -1.901 25.923 27.740 0.139 0.000 2.068 177 C HN 0.216 nan 8.230 nan 0.000 0.466 178 N N 0.427 119.402 118.700 0.459 0.000 2.137 178 N HA -0.135 4.990 4.740 0.641 0.000 0.190 178 N C 1.661 177.361 175.510 0.317 0.000 1.017 178 N CA 1.713 54.976 53.050 0.355 0.000 0.859 178 N CB -0.456 38.130 38.487 0.166 0.000 1.002 178 N HN 0.445 nan 8.380 nan 0.000 0.428 179 V N 1.234 121.322 119.914 0.290 0.000 2.307 179 V HA -0.179 4.325 4.120 0.641 0.000 0.245 179 V C 2.312 178.526 176.094 0.201 0.000 1.045 179 V CA 1.056 63.499 62.300 0.237 0.000 1.024 179 V CB -0.345 31.607 31.823 0.214 0.000 0.651 179 V HN 0.170 nan 8.190 nan 0.000 0.449 180 I N 0.532 121.242 120.570 0.233 0.000 2.315 180 I HA -0.125 4.429 4.170 0.641 0.000 0.248 180 I C 2.378 178.588 176.117 0.153 0.000 1.117 180 I CA 1.501 62.917 61.300 0.194 0.000 1.404 180 I CB -0.662 37.495 38.000 0.262 0.000 1.071 180 I HN 0.180 nan 8.210 nan 0.000 0.419 181 A N -0.167 122.852 122.820 0.333 0.000 1.883 181 A HA -0.330 4.374 4.320 0.641 0.000 0.217 181 A C 2.149 179.822 177.584 0.149 0.000 1.186 181 A CA 2.391 54.616 52.037 0.314 0.000 0.624 181 A CB -1.189 18.160 19.000 0.582 0.000 0.822 181 A HN 0.561 nan 8.150 nan 0.000 0.444 182 D N -0.697 119.795 120.400 0.153 0.000 2.149 182 D HA -0.065 4.959 4.640 0.641 0.000 0.201 182 D C 1.694 177.999 176.300 0.008 0.000 0.972 182 D CA 1.081 55.148 54.000 0.112 0.000 0.835 182 D CB -0.199 40.700 40.800 0.165 0.000 0.966 182 D HN 0.487 nan 8.370 nan 0.000 0.476 183 I N -0.220 120.322 120.570 -0.045 0.000 2.286 183 I HA -0.200 4.354 4.170 0.641 0.000 0.248 183 I C 1.784 177.664 176.117 -0.395 0.000 1.115 183 I CA 0.425 61.597 61.300 -0.213 0.000 1.392 183 I CB -0.012 37.902 38.000 -0.143 0.000 1.065 183 I HN 0.168 nan 8.210 nan 0.000 0.418 184 L N -0.626 120.344 121.223 -0.423 0.000 2.084 184 L HA -0.007 4.717 4.340 0.641 0.000 0.202 184 L C 1.288 177.759 176.870 -0.666 0.000 1.074 184 L CA 1.953 56.341 54.840 -0.753 0.000 0.757 184 L CB -0.538 40.708 42.059 -1.355 0.000 0.918 184 L HN 0.121 nan 8.230 nan 0.000 0.444 185 F N -0.945 118.974 119.950 -0.052 0.000 2.735 185 F HA 0.342 5.255 4.527 0.643 0.000 0.308 185 F C 1.085 176.948 175.800 0.105 0.000 1.112 185 F CA -0.592 57.449 58.000 0.068 0.000 1.235 185 F CB -0.265 38.719 39.000 -0.027 0.000 1.027 185 F HN -0.021 nan 8.300 nan 0.000 0.528 186 R N 2.140 122.727 120.500 0.145 0.000 3.653 186 R HA -0.296 4.428 4.340 0.641 0.000 0.258 186 R C -0.626 175.735 176.300 0.102 0.000 1.104 186 R CA 0.878 57.044 56.100 0.110 0.000 0.730 186 R CB -1.716 28.636 30.300 0.086 0.000 1.090 186 R HN 0.522 nan 8.270 nan 0.000 0.490 187 K N 0.716 121.190 120.400 0.122 0.000 2.185 187 K HA 0.201 4.905 4.320 0.641 0.000 0.269 187 K C -0.821 175.737 176.600 -0.069 0.000 0.987 187 K CA -0.709 55.562 56.287 -0.026 0.000 0.865 187 K CB 0.710 33.137 32.500 -0.121 0.000 1.090 187 K HN 0.320 nan 8.250 nan 0.000 0.450 188 H N 4.562 123.491 119.070 -0.234 0.000 2.495 188 H HA 0.331 5.271 4.556 0.640 0.000 0.348 188 H C -1.405 173.687 175.328 -0.394 0.000 1.113 188 H CA -0.567 55.343 56.048 -0.229 0.000 1.195 188 H CB 0.632 30.305 29.762 -0.148 0.000 1.521 188 H HN 0.461 nan 8.280 nan 0.000 0.509 189 F N 2.295 121.748 119.950 -0.828 0.000 2.469 189 F HA 0.118 5.029 4.527 0.639 0.000 0.332 189 F C 0.621 175.979 175.800 -0.736 0.000 1.103 189 F CA -0.742 56.765 58.000 -0.822 0.000 0.979 189 F CB 1.231 39.276 39.000 -1.592 0.000 1.137 189 F HN 0.577 nan 8.300 nan 0.000 0.463 190 D N 1.194 121.524 120.400 -0.116 0.000 2.399 190 D HA -0.024 5.001 4.640 0.641 0.000 0.241 190 D C 0.602 176.987 176.300 0.143 0.000 1.133 190 D CA 0.153 54.188 54.000 0.058 0.000 0.890 190 D CB 0.594 41.458 40.800 0.107 0.000 1.201 190 D HN 0.408 nan 8.370 nan 0.000 0.432 191 Y N 1.477 121.805 120.300 0.047 0.000 2.651 191 Y HA -0.029 4.906 4.550 0.641 0.000 0.296 191 Y C 1.046 177.060 175.900 0.190 0.000 1.150 191 Y CA 0.845 59.061 58.100 0.193 0.000 1.348 191 Y CB -0.553 38.015 38.460 0.180 0.000 0.983 191 Y HN 0.509 nan 8.280 nan 0.000 0.555 192 N N -1.023 117.834 118.700 0.263 0.000 2.159 192 N HA 0.021 5.145 4.740 0.641 0.000 0.217 192 N C -0.484 175.096 175.510 0.118 0.000 1.223 192 N CA -0.191 52.955 53.050 0.160 0.000 0.896 192 N CB 0.430 38.986 38.487 0.115 0.000 1.064 192 N HN 0.087 nan 8.380 nan 0.000 0.518 193 D N 1.378 121.864 120.400 0.143 0.000 2.458 193 D HA -0.059 4.966 4.640 0.641 0.000 0.243 193 D C 1.133 177.485 176.300 0.086 0.000 1.146 193 D CA 0.286 54.359 54.000 0.121 0.000 0.877 193 D CB 0.967 41.868 40.800 0.167 0.000 1.176 193 D HN 0.089 nan 8.370 nan 0.000 0.461 194 E N 2.345 122.569 120.200 0.041 0.000 2.070 194 E HA -0.305 4.429 4.350 0.641 0.000 0.197 194 E C 1.290 177.850 176.600 -0.066 0.000 1.004 194 E CA 1.391 57.777 56.400 -0.023 0.000 0.805 194 E CB 0.162 29.853 29.700 -0.015 0.000 0.744 194 E HN 0.335 nan 8.360 nan 0.000 0.451 195 K N -0.290 120.103 120.400 -0.013 0.000 2.031 195 K HA -0.079 4.626 4.320 0.641 0.000 0.205 195 K C 1.714 178.168 176.600 -0.243 0.000 1.049 195 K CA 0.895 57.140 56.287 -0.069 0.000 0.939 195 K CB -0.670 31.886 32.500 0.093 0.000 0.717 195 K HN 0.102 nan 8.250 nan 0.000 0.438 196 F N 1.401 121.028 119.950 -0.537 0.000 2.048 196 F HA -0.290 4.621 4.527 0.640 0.000 0.296 196 F C 1.653 177.105 175.800 -0.580 0.000 1.109 196 F CA 1.783 59.273 58.000 -0.850 0.000 1.214 196 F CB -0.607 37.903 39.000 -0.816 0.000 0.963 196 F HN -0.003 nan 8.300 nan 0.000 0.491 197 L N -0.694 120.292 121.223 -0.394 0.000 2.141 197 L HA -0.193 4.532 4.340 0.641 0.000 0.209 197 L C 2.530 179.091 176.870 -0.515 0.000 1.094 197 L CA 1.327 55.870 54.840 -0.495 0.000 0.763 197 L CB -0.545 41.302 42.059 -0.354 0.000 0.908 197 L HN 0.089 nan 8.230 nan 0.000 0.437 198 R N 0.181 120.434 120.500 -0.412 0.000 2.090 198 R HA -0.114 4.611 4.340 0.641 0.000 0.228 198 R C 2.009 178.065 176.300 -0.407 0.000 1.110 198 R CA 1.297 57.184 56.100 -0.355 0.000 0.973 198 R CB -0.337 29.802 30.300 -0.267 0.000 0.869 198 R HN 0.106 nan 8.270 nan 0.000 0.440 199 L N -0.150 120.712 121.223 -0.603 0.000 2.056 199 L HA -0.002 4.723 4.340 0.641 0.000 0.207 199 L C 2.235 178.295 176.870 -1.350 0.000 1.078 199 L CA 1.727 55.999 54.840 -0.946 0.000 0.749 199 L CB -0.967 40.488 42.059 -1.005 0.000 0.901 199 L HN 0.295 nan 8.230 nan 0.000 0.433 200 M N -2.213 116.801 119.600 -0.977 0.000 2.132 200 M HA -0.263 4.602 4.480 0.641 0.000 0.263 200 M C 2.307 178.484 176.300 -0.205 0.000 1.065 200 M CA 1.557 56.497 55.300 -0.601 0.000 1.122 200 M CB -0.394 31.968 32.600 -0.396 0.000 1.365 200 M HN 0.139 nan 8.290 nan 0.000 0.411 201 Y N 0.890 120.926 120.300 -0.439 0.000 2.128 201 Y HA -0.284 4.651 4.550 0.642 0.000 0.284 201 Y C 1.804 177.628 175.900 -0.127 0.000 1.154 201 Y CA 1.883 59.816 58.100 -0.279 0.000 1.149 201 Y CB -0.220 37.971 38.460 -0.449 0.000 0.976 201 Y HN 0.102 nan 8.280 nan 0.000 0.505 202 L N -1.438 119.737 121.223 -0.080 0.000 1.994 202 L HA -0.242 4.482 4.340 0.641 0.000 0.208 202 L C 2.317 179.205 176.870 0.030 0.000 1.071 202 L CA 1.124 55.928 54.840 -0.061 0.000 0.745 202 L CB -0.915 41.107 42.059 -0.061 0.000 0.892 202 L HN 0.164 nan 8.230 nan 0.000 0.431 203 F N 0.634 120.534 119.950 -0.082 0.000 2.085 203 F HA -0.341 4.574 4.527 0.646 0.000 0.299 203 F C 2.632 178.431 175.800 -0.002 0.000 1.096 203 F CA 1.665 59.629 58.000 -0.060 0.000 1.227 203 F CB -1.495 37.466 39.000 -0.066 0.000 0.983 203 F HN 0.332 nan 8.300 nan 0.000 0.482 204 N N 0.764 119.581 118.700 0.195 0.000 2.109 204 N HA -0.211 4.913 4.740 0.641 0.000 0.188 204 N C 1.934 177.468 175.510 0.041 0.000 1.034 204 N CA 1.475 54.606 53.050 0.135 0.000 0.846 204 N CB -0.414 38.122 38.487 0.081 0.000 1.010 204 N HN 0.468 nan 8.380 nan 0.000 0.425 205 E N 0.264 120.369 120.200 -0.158 0.000 2.114 205 E HA -0.215 4.520 4.350 0.641 0.000 0.199 205 E C 1.485 178.061 176.600 -0.040 0.000 1.008 205 E CA 1.522 57.802 56.400 -0.201 0.000 0.810 205 E CB -0.053 29.434 29.700 -0.354 0.000 0.739 205 E HN 0.347 nan 8.360 nan 0.000 0.456 206 N N -0.540 118.160 118.700 0.001 0.000 2.244 206 N HA -0.115 5.010 4.740 0.641 0.000 0.183 206 N C 1.349 176.948 175.510 0.148 0.000 1.016 206 N CA 0.677 53.723 53.050 -0.006 0.000 0.866 206 N CB -0.337 38.097 38.487 -0.088 0.000 0.980 206 N HN 0.191 nan 8.380 nan 0.000 0.430 207 F N 1.236 121.212 119.950 0.044 0.000 2.098 207 F HA -0.083 4.826 4.527 0.636 0.000 0.294 207 F C 2.490 178.361 175.800 0.119 0.000 1.107 207 F CA 1.317 59.398 58.000 0.135 0.000 1.234 207 F CB -1.164 37.929 39.000 0.154 0.000 1.002 207 F HN 0.208 nan 8.300 nan 0.000 0.472 208 H N -0.128 118.944 119.070 0.003 0.000 2.289 208 H HA -0.215 4.725 4.556 0.640 0.000 0.294 208 H C 2.239 177.453 175.328 -0.190 0.000 1.095 208 H CA 2.673 58.630 56.048 -0.151 0.000 1.256 208 H CB -0.424 29.252 29.762 -0.143 0.000 1.359 208 H HN 0.328 nan 8.280 nan 0.000 0.487 209 L N -0.134 121.154 121.223 0.109 0.000 2.156 209 L HA -0.105 4.620 4.340 0.641 0.000 0.208 209 L C 2.204 179.061 176.870 -0.022 0.000 1.095 209 L CA 0.597 55.462 54.840 0.043 0.000 0.770 209 L CB -0.094 41.978 42.059 0.021 0.000 0.914 209 L HN 0.369 nan 8.230 nan 0.000 0.439 210 L N -1.256 119.972 121.223 0.009 0.000 2.552 210 L HA -0.022 4.702 4.340 0.641 0.000 0.227 210 L C 1.492 178.417 176.870 0.092 0.000 1.146 210 L CA 0.310 55.156 54.840 0.010 0.000 0.858 210 L CB 0.041 42.064 42.059 -0.060 0.000 0.969 210 L HN 0.088 nan 8.230 nan 0.000 0.451 211 S N -1.394 114.308 115.700 0.003 0.000 2.575 211 S HA 0.092 4.946 4.470 0.641 0.000 0.237 211 S C 0.599 175.146 174.600 -0.088 0.000 0.975 211 S CA -0.266 57.913 58.200 -0.033 0.000 0.960 211 S CB 0.062 63.180 63.200 -0.137 0.000 0.822 211 S HN 0.431 nan 8.310 nan 0.000 0.472 212 T N -0.213 114.278 114.554 -0.105 0.000 2.929 212 T HA 0.398 5.133 4.350 0.641 0.000 0.284 212 T C -2.181 172.534 174.700 0.026 0.000 1.014 212 T CA -2.088 59.970 62.100 -0.069 0.000 1.051 212 T CB 1.594 70.379 68.868 -0.137 0.000 1.028 212 T HN -0.202 nan 8.240 nan 0.000 0.485 213 P HA -0.127 nan 4.420 nan 0.000 0.216 213 P C 1.402 178.738 177.300 0.060 0.000 1.150 213 P CA 0.980 64.106 63.100 0.044 0.000 0.837 213 P CB -0.104 31.628 31.700 0.054 0.000 0.786 214 W N 0.794 122.090 121.300 -0.007 0.000 2.355 214 W HA -0.139 4.905 4.660 0.641 0.000 0.309 214 W C 1.579 178.125 176.519 0.046 0.000 1.206 214 W CA 0.801 58.153 57.345 0.011 0.000 1.284 214 W CB -0.779 28.685 29.460 0.007 0.000 1.145 214 W HN -0.189 nan 8.180 nan 0.000 0.502 215 L N 1.191 122.416 121.223 0.004 0.000 2.191 215 L HA -0.228 4.496 4.340 0.641 0.000 0.212 215 L C 2.579 179.419 176.870 -0.049 0.000 1.103 215 L CA 1.594 56.414 54.840 -0.033 0.000 0.769 215 L CB -1.211 40.862 42.059 0.024 0.000 0.908 215 L HN 0.127 nan 8.230 nan 0.000 0.438 216 Q N -0.881 118.886 119.800 -0.055 0.000 2.083 216 Q HA -0.154 4.570 4.340 0.641 0.000 0.198 216 Q C 2.257 178.222 176.000 -0.058 0.000 0.969 216 Q CA 0.949 56.732 55.803 -0.033 0.000 0.838 216 Q CB -0.628 28.095 28.738 -0.025 0.000 0.900 216 Q HN 0.313 nan 8.270 nan 0.000 0.436 217 L N 0.020 121.162 121.223 -0.136 0.000 1.989 217 L HA -0.218 4.507 4.340 0.641 0.000 0.211 217 L C 2.364 179.134 176.870 -0.167 0.000 1.071 217 L CA 1.777 56.528 54.840 -0.147 0.000 0.749 217 L CB -0.956 40.880 42.059 -0.372 0.000 0.890 217 L HN 0.227 nan 8.230 nan 0.000 0.431 218 Y N 0.339 120.348 120.300 -0.486 0.000 2.139 218 Y HA -0.413 4.521 4.550 0.639 0.000 0.282 218 Y C 2.544 178.353 175.900 -0.151 0.000 1.179 218 Y CA 2.313 60.186 58.100 -0.378 0.000 1.161 218 Y CB -0.373 37.828 38.460 -0.433 0.000 0.970 218 Y HN 0.531 nan 8.280 nan 0.000 0.511 219 N N -0.139 118.446 118.700 -0.191 0.000 2.223 219 N HA -0.198 4.926 4.740 0.641 0.000 0.185 219 N C 0.808 176.184 175.510 -0.223 0.000 1.016 219 N CA 1.992 54.927 53.050 -0.190 0.000 0.863 219 N CB -0.302 38.167 38.487 -0.031 0.000 0.983 219 N HN 0.504 nan 8.380 nan 0.000 0.429 220 N N -1.757 116.828 118.700 -0.192 0.000 2.254 220 N HA 0.165 5.290 4.740 0.641 0.000 0.190 220 N C -0.752 174.407 175.510 -0.586 0.000 1.107 220 N CA 0.153 53.002 53.050 -0.334 0.000 0.869 220 N CB 0.466 38.751 38.487 -0.336 0.000 0.983 220 N HN 0.168 nan 8.380 nan 0.000 0.487 221 F N 0.097 119.960 119.950 -0.145 0.000 2.761 221 F HA 0.372 5.283 4.527 0.641 0.000 0.367 221 F C -1.698 174.023 175.800 -0.132 0.000 1.386 221 F CA -1.765 56.227 58.000 -0.014 0.000 1.177 221 F CB 1.269 40.300 39.000 0.052 0.000 1.092 221 F HN -0.080 nan 8.300 nan 0.000 0.517 222 P HA -0.155 nan 4.420 nan 0.000 0.217 222 P C 1.733 178.961 177.300 -0.120 0.000 1.151 222 P CA 1.522 64.354 63.100 -0.447 0.000 0.828 222 P CB 0.188 31.599 31.700 -0.482 0.000 0.788 223 S N -1.571 114.054 115.700 -0.125 0.000 2.461 223 S HA -0.028 4.827 4.470 0.641 0.000 0.228 223 S C 1.764 176.310 174.600 -0.090 0.000 1.005 223 S CA 0.275 58.404 58.200 -0.118 0.000 0.942 223 S CB -1.365 61.683 63.200 -0.254 0.000 0.776 223 S HN -0.085 nan 8.310 nan 0.000 0.514 224 F N 0.761 120.786 119.950 0.125 0.000 2.367 224 F HA 0.328 5.238 4.527 0.640 0.000 0.298 224 F C 1.654 177.537 175.800 0.139 0.000 1.094 224 F CA 0.374 58.451 58.000 0.128 0.000 1.409 224 F CB -0.121 38.944 39.000 0.108 0.000 1.064 224 F HN 0.258 nan 8.300 nan 0.000 0.528 225 L N -2.184 119.213 121.223 0.289 0.000 2.609 225 L HA 0.111 4.835 4.340 0.641 0.000 0.230 225 L C 2.036 179.018 176.870 0.186 0.000 1.064 225 L CA 0.626 55.591 54.840 0.207 0.000 0.873 225 L CB -1.342 40.747 42.059 0.050 0.000 1.139 225 L HN 0.054 nan 8.230 nan 0.000 0.490 226 H N -0.132 119.048 119.070 0.183 0.000 2.292 226 H HA -0.275 4.665 4.556 0.640 0.000 0.292 226 H C 1.247 176.598 175.328 0.038 0.000 1.100 226 H CA 2.449 58.596 56.048 0.166 0.000 1.238 226 H CB -0.105 29.616 29.762 -0.070 0.000 1.355 226 H HN 0.324 nan 8.280 nan 0.000 0.484 227 Y N -0.057 120.457 120.300 0.358 0.000 2.462 227 Y HA 0.187 5.122 4.550 0.642 0.000 0.293 227 Y C 0.291 176.315 175.900 0.206 0.000 1.195 227 Y CA -0.209 58.044 58.100 0.255 0.000 1.276 227 Y CB 0.018 38.615 38.460 0.229 0.000 1.082 227 Y HN 0.095 nan 8.280 nan 0.000 0.514 228 L N 1.624 123.056 121.223 0.348 0.000 2.387 228 L HA 0.384 5.109 4.340 0.641 0.000 0.266 228 L C -1.968 175.055 176.870 0.255 0.000 1.059 228 L CA -2.386 52.628 54.840 0.290 0.000 0.801 228 L CB 0.680 42.919 42.059 0.300 0.000 1.223 228 L HN -0.138 nan 8.230 nan 0.000 0.456 229 P HA 0.268 nan 4.420 nan 0.000 0.271 229 P C -0.091 177.190 177.300 -0.032 0.000 1.244 229 P CA 0.156 63.241 63.100 -0.024 0.000 0.793 229 P CB 0.644 32.307 31.700 -0.061 0.000 0.984 230 G N -0.637 108.022 108.800 -0.236 0.000 2.354 230 G HA2 0.051 4.395 3.960 0.641 0.000 0.582 230 G HA3 0.051 4.395 3.960 0.641 0.000 0.582 230 G C 0.353 175.035 174.900 -0.364 0.000 1.316 230 G CA 0.073 44.956 45.100 -0.361 0.000 0.995 230 G HN 0.557 nan 8.290 nan 0.000 0.573 231 S N -0.371 115.197 115.700 -0.220 0.000 2.593 231 S HA 0.052 4.907 4.470 0.641 0.000 0.217 231 S C 1.714 176.265 174.600 -0.081 0.000 0.966 231 S CA 1.136 59.252 58.200 -0.139 0.000 0.914 231 S CB -0.481 62.673 63.200 -0.076 0.000 0.776 231 S HN 1.172 nan 8.310 nan 0.000 0.523 232 H N 2.673 121.717 119.070 -0.044 0.000 2.387 232 H HA 0.066 5.006 4.556 0.640 0.000 0.299 232 H C 1.867 176.947 175.328 -0.413 0.000 1.090 232 H CA 1.201 57.015 56.048 -0.390 0.000 1.332 232 H CB -0.656 28.581 29.762 -0.875 0.000 1.386 232 H HN 0.413 nan 8.280 nan 0.000 0.516 233 R N 0.853 120.836 120.500 -0.862 0.000 2.103 233 R HA -0.140 4.584 4.340 0.641 0.000 0.242 233 R C 2.421 178.525 176.300 -0.327 0.000 1.142 233 R CA 1.710 57.480 56.100 -0.551 0.000 0.960 233 R CB -0.201 29.797 30.300 -0.503 0.000 0.858 233 R HN 0.281 nan 8.270 nan 0.000 0.439 234 K N 0.908 121.136 120.400 -0.286 0.000 2.025 234 K HA -0.078 4.626 4.320 0.641 0.000 0.207 234 K C 1.994 178.475 176.600 -0.199 0.000 1.049 234 K CA 1.052 57.221 56.287 -0.198 0.000 0.933 234 K CB -0.145 32.257 32.500 -0.163 0.000 0.714 234 K HN -0.070 nan 8.250 nan 0.000 0.438 235 V N 0.927 120.700 119.914 -0.234 0.000 2.469 235 V HA -0.239 4.266 4.120 0.641 0.000 0.251 235 V C 2.167 178.056 176.094 -0.341 0.000 1.064 235 V CA 1.812 63.945 62.300 -0.279 0.000 1.066 235 V CB -0.388 31.252 31.823 -0.304 0.000 0.667 235 V HN 0.304 nan 8.190 nan 0.000 0.461 236 I N -0.982 119.397 120.570 -0.319 0.000 2.480 236 I HA -0.135 4.420 4.170 0.641 0.000 0.251 236 I C 2.467 178.495 176.117 -0.149 0.000 1.124 236 I CA 1.154 62.290 61.300 -0.273 0.000 1.444 236 I CB -0.234 37.634 38.000 -0.221 0.000 1.098 236 I HN 0.147 nan 8.210 nan 0.000 0.428 237 K N 0.654 120.977 120.400 -0.128 0.000 2.074 237 K HA -0.227 4.478 4.320 0.641 0.000 0.209 237 K C 1.821 178.384 176.600 -0.061 0.000 1.048 237 K CA 1.847 58.090 56.287 -0.074 0.000 0.926 237 K CB -0.106 32.346 32.500 -0.081 0.000 0.713 237 K HN 0.275 nan 8.250 nan 0.000 0.444 238 N N 0.024 118.665 118.700 -0.098 0.000 2.171 238 N HA -0.108 5.017 4.740 0.641 0.000 0.184 238 N C 1.734 177.212 175.510 -0.052 0.000 1.021 238 N CA 0.886 53.893 53.050 -0.071 0.000 0.854 238 N CB -0.401 38.028 38.487 -0.097 0.000 0.994 238 N HN -0.061 nan 8.380 nan 0.000 0.426 239 V N 1.456 121.285 119.914 -0.142 0.000 2.324 239 V HA -0.241 4.263 4.120 0.641 0.000 0.250 239 V C 2.357 178.500 176.094 0.082 0.000 1.060 239 V CA 1.949 64.184 62.300 -0.108 0.000 1.042 239 V CB -1.074 30.540 31.823 -0.348 0.000 0.650 239 V HN 0.330 nan 8.190 nan 0.000 0.450 240 A N -0.537 122.314 122.820 0.052 0.000 1.898 240 A HA -0.241 4.463 4.320 0.641 0.000 0.216 240 A C 2.297 179.950 177.584 0.114 0.000 1.181 240 A CA 1.780 53.876 52.037 0.098 0.000 0.620 240 A CB -0.497 18.547 19.000 0.074 0.000 0.819 240 A HN 0.613 nan 8.150 nan 0.000 0.442 241 E N -0.181 120.072 120.200 0.088 0.000 2.085 241 E HA -0.150 4.584 4.350 0.641 0.000 0.194 241 E C 1.869 178.572 176.600 0.173 0.000 0.994 241 E CA 1.549 58.010 56.400 0.101 0.000 0.801 241 E CB -0.125 29.607 29.700 0.052 0.000 0.743 241 E HN 0.323 nan 8.360 nan 0.000 0.453 242 V N 1.226 121.263 119.914 0.205 0.000 2.307 242 V HA -0.246 4.259 4.120 0.641 0.000 0.245 242 V C 2.497 178.831 176.094 0.400 0.000 1.045 242 V CA 2.064 64.567 62.300 0.338 0.000 1.024 242 V CB -0.520 31.552 31.823 0.415 0.000 0.651 242 V HN 0.263 nan 8.190 nan 0.000 0.449 243 K N -0.147 120.453 120.400 0.335 0.000 2.063 243 K HA -0.290 4.414 4.320 0.641 0.000 0.208 243 K C 2.187 178.906 176.600 0.199 0.000 1.048 243 K CA 2.092 58.535 56.287 0.260 0.000 0.928 243 K CB -0.070 32.547 32.500 0.196 0.000 0.713 243 K HN 0.467 nan 8.250 nan 0.000 0.442 244 E N -0.106 120.201 120.200 0.178 0.000 2.051 244 E HA -0.230 4.504 4.350 0.641 0.000 0.192 244 E C 1.831 178.509 176.600 0.130 0.000 0.991 244 E CA 1.521 57.998 56.400 0.129 0.000 0.799 244 E CB -0.460 29.306 29.700 0.109 0.000 0.748 244 E HN 0.418 nan 8.360 nan 0.000 0.449 245 Y N -0.033 120.322 120.300 0.093 0.000 2.128 245 Y HA -0.240 4.694 4.550 0.640 0.000 0.284 245 Y C 2.039 177.964 175.900 0.041 0.000 1.154 245 Y CA 1.982 60.126 58.100 0.073 0.000 1.149 245 Y CB -0.352 38.175 38.460 0.111 0.000 0.976 245 Y HN -0.024 nan 8.280 nan 0.000 0.505 246 V N -0.801 119.250 119.914 0.227 0.000 2.307 246 V HA -0.289 4.216 4.120 0.641 0.000 0.245 246 V C 2.598 178.698 176.094 0.010 0.000 1.045 246 V CA 1.922 64.314 62.300 0.153 0.000 1.024 246 V CB -1.091 30.957 31.823 0.376 0.000 0.651 246 V HN 0.511 nan 8.190 nan 0.000 0.449 247 S N -0.440 115.287 115.700 0.045 0.000 2.390 247 S HA -0.316 4.538 4.470 0.641 0.000 0.234 247 S C 2.021 176.586 174.600 -0.057 0.000 1.063 247 S CA 2.149 60.352 58.200 0.006 0.000 1.108 247 S CB -0.365 62.852 63.200 0.027 0.000 0.975 247 S HN 0.641 nan 8.310 nan 0.000 0.442 248 E N 0.100 120.232 120.200 -0.114 0.000 2.204 248 E HA -0.087 4.647 4.350 0.641 0.000 0.195 248 E C 2.243 178.726 176.600 -0.194 0.000 0.990 248 E CA 0.777 57.089 56.400 -0.147 0.000 0.821 248 E CB -0.239 29.342 29.700 -0.197 0.000 0.750 248 E HN 0.351 nan 8.360 nan 0.000 0.477 249 R N 0.026 120.342 120.500 -0.307 0.000 2.093 249 R HA 0.003 4.728 4.340 0.641 0.000 0.224 249 R C 2.284 178.414 176.300 -0.283 0.000 1.101 249 R CA 0.409 56.281 56.100 -0.380 0.000 0.979 249 R CB -0.185 29.701 30.300 -0.691 0.000 0.877 249 R HN -0.033 nan 8.270 nan 0.000 0.441 250 V N 0.841 120.660 119.914 -0.158 0.000 2.515 250 V HA -0.200 4.304 4.120 0.641 0.000 0.250 250 V C 1.851 177.948 176.094 0.005 0.000 1.058 250 V CA 1.688 63.942 62.300 -0.077 0.000 1.064 250 V CB -0.288 31.519 31.823 -0.028 0.000 0.675 250 V HN 0.296 nan 8.190 nan 0.000 0.461 251 K N -0.135 120.267 120.400 0.004 0.000 2.031 251 K HA -0.151 4.554 4.320 0.641 0.000 0.205 251 K C 2.167 178.843 176.600 0.126 0.000 1.049 251 K CA 1.331 57.655 56.287 0.062 0.000 0.939 251 K CB -0.184 32.336 32.500 0.033 0.000 0.717 251 K HN 0.438 nan 8.250 nan 0.000 0.438 252 E N 0.086 120.345 120.200 0.100 0.000 2.136 252 E HA -0.243 4.492 4.350 0.641 0.000 0.202 252 E C 1.885 178.627 176.600 0.237 0.000 1.019 252 E CA 1.619 58.109 56.400 0.150 0.000 0.819 252 E CB -0.036 29.757 29.700 0.156 0.000 0.739 252 E HN 0.345 nan 8.360 nan 0.000 0.458 253 H N -1.604 117.501 119.070 0.058 0.000 2.403 253 H HA 0.008 4.948 4.556 0.641 0.000 0.298 253 H C 1.790 177.189 175.328 0.118 0.000 1.059 253 H CA 1.237 57.330 56.048 0.075 0.000 1.363 253 H CB -0.370 29.440 29.762 0.081 0.000 1.410 253 H HN 0.304 nan 8.280 nan 0.000 0.528 254 H N 0.627 119.773 119.070 0.127 0.000 2.257 254 H HA -0.212 4.729 4.556 0.641 0.000 0.292 254 H C 2.098 177.451 175.328 0.043 0.000 1.075 254 H CA 1.563 57.650 56.048 0.065 0.000 1.212 254 H CB 0.185 29.977 29.762 0.049 0.000 1.354 254 H HN 0.333 nan 8.280 nan 0.000 0.497 255 Q N 0.347 120.226 119.800 0.132 0.000 2.297 255 Q HA -0.115 4.609 4.340 0.641 0.000 0.208 255 Q C 1.188 177.186 176.000 -0.003 0.000 0.981 255 Q CA 1.505 57.319 55.803 0.019 0.000 0.876 255 Q CB 0.078 28.841 28.738 0.041 0.000 0.921 255 Q HN 0.373 nan 8.270 nan 0.000 0.446 256 S N -0.658 115.049 115.700 0.012 0.000 2.741 256 S HA 0.181 5.036 4.470 0.641 0.000 0.247 256 S C -0.210 174.377 174.600 -0.022 0.000 1.050 256 S CA -0.691 57.499 58.200 -0.017 0.000 1.025 256 S CB 0.258 63.439 63.200 -0.031 0.000 0.897 256 S HN 0.220 nan 8.310 nan 0.000 0.508 257 L N 3.210 124.433 121.223 -0.000 0.000 2.477 257 L HA 0.407 5.132 4.340 0.641 0.000 0.272 257 L C -0.242 176.625 176.870 -0.005 0.000 1.157 257 L CA 0.549 55.395 54.840 0.010 0.000 0.889 257 L CB 0.350 42.437 42.059 0.047 0.000 1.158 257 L HN 0.233 nan 8.230 nan 0.000 0.473 258 D N 7.785 128.182 120.400 -0.005 0.000 2.441 258 D HA 0.234 5.258 4.640 0.641 0.000 0.221 258 D C -1.688 174.616 176.300 0.007 0.000 1.156 258 D CA -2.153 51.845 54.000 -0.004 0.000 0.896 258 D CB 1.245 42.041 40.800 -0.007 0.000 1.028 258 D HN 0.391 nan 8.370 nan 0.000 0.509 259 P HA -0.127 nan 4.420 nan 0.000 0.221 259 P C 0.774 178.080 177.300 0.010 0.000 1.145 259 P CA 0.576 63.682 63.100 0.009 0.000 0.795 259 P CB 0.430 32.129 31.700 -0.002 0.000 0.775 260 N N -1.246 117.457 118.700 0.005 0.000 2.571 260 N HA -0.050 5.074 4.740 0.641 0.000 0.189 260 N C 0.122 175.638 175.510 0.010 0.000 1.154 260 N CA 0.515 53.568 53.050 0.004 0.000 0.907 260 N CB -0.365 38.121 38.487 -0.001 0.000 0.977 260 N HN 0.125 nan 8.380 nan 0.000 0.449 261 C N 1.443 120.753 119.300 0.018 0.000 2.996 261 C HA 0.170 5.015 4.460 0.641 0.000 0.221 261 C C -2.479 172.535 174.990 0.039 0.000 1.122 261 C CA -1.289 57.742 59.018 0.021 0.000 1.040 261 C CB -0.179 27.567 27.740 0.010 0.000 1.804 261 C HN 0.126 nan 8.230 nan 0.000 0.659 262 P HA 0.084 nan 4.420 nan 0.000 0.263 262 P C 0.304 177.673 177.300 0.116 0.000 1.175 262 P CA 0.690 63.851 63.100 0.102 0.000 0.761 262 P CB 0.644 32.435 31.700 0.151 0.000 0.794 263 R N 1.181 121.744 120.500 0.105 0.000 2.308 263 R HA 0.140 4.864 4.340 0.641 0.000 0.202 263 R C 0.085 176.480 176.300 0.159 0.000 0.898 263 R CA 0.361 56.524 56.100 0.104 0.000 1.046 263 R CB 0.121 30.435 30.300 0.023 0.000 1.026 263 R HN 0.653 nan 8.270 nan 0.000 0.512 264 D N -2.670 117.808 120.400 0.130 0.000 2.769 264 D HA -0.068 4.957 4.640 0.641 0.000 0.309 264 D C 0.076 176.245 176.300 -0.220 0.000 1.315 264 D CA -0.791 53.136 54.000 -0.121 0.000 0.780 264 D CB 0.168 40.939 40.800 -0.049 0.000 1.312 264 D HN -0.131 nan 8.370 nan 0.000 0.437 265 L N -0.283 120.665 121.223 -0.458 0.000 2.141 265 L HA -0.066 4.658 4.340 0.641 0.000 0.209 265 L C 1.661 178.467 176.870 -0.106 0.000 1.094 265 L CA 1.998 56.651 54.840 -0.311 0.000 0.763 265 L CB -0.526 41.309 42.059 -0.373 0.000 0.908 265 L HN 0.641 nan 8.230 nan 0.000 0.437 266 T N -0.311 114.187 114.554 -0.093 0.000 2.665 266 T HA -0.229 4.505 4.350 0.641 0.000 0.268 266 T C 1.424 176.180 174.700 0.094 0.000 1.035 266 T CA 1.777 63.882 62.100 0.008 0.000 1.151 266 T CB -0.415 68.461 68.868 0.013 0.000 0.862 266 T HN 0.424 nan 8.240 nan 0.000 0.438 267 D N 0.430 120.915 120.400 0.142 0.000 2.144 267 D HA -0.059 4.965 4.640 0.641 0.000 0.199 267 D C 2.224 178.587 176.300 0.105 0.000 0.984 267 D CA 0.684 54.762 54.000 0.131 0.000 0.834 267 D CB -0.537 40.336 40.800 0.120 0.000 0.955 267 D HN 0.421 nan 8.370 nan 0.000 0.465 268 C N 0.091 119.465 119.300 0.123 0.000 2.432 268 C HA 0.030 4.875 4.460 0.641 0.000 0.282 268 C C 2.759 177.861 174.990 0.187 0.000 1.388 268 C CA 0.065 59.195 59.018 0.188 0.000 1.777 268 C CB -0.953 26.926 27.740 0.232 0.000 1.882 268 C HN 0.337 nan 8.230 nan 0.000 0.520 269 L N -0.664 120.625 121.223 0.110 0.000 2.168 269 L HA 0.003 4.728 4.340 0.641 0.000 0.203 269 L C 2.443 179.221 176.870 -0.155 0.000 1.078 269 L CA 0.491 55.327 54.840 -0.006 0.000 0.780 269 L CB -0.509 41.600 42.059 0.083 0.000 0.939 269 L HN 0.166 nan 8.230 nan 0.000 0.451 270 L N -0.292 120.910 121.223 -0.035 0.000 2.013 270 L HA -0.218 4.506 4.340 0.641 0.000 0.212 270 L C 2.551 179.393 176.870 -0.046 0.000 1.073 270 L CA 1.644 56.475 54.840 -0.015 0.000 0.753 270 L CB -1.204 40.903 42.059 0.080 0.000 0.890 270 L HN 0.033 nan 8.230 nan 0.000 0.432 271 V N -0.675 119.219 119.914 -0.033 0.000 2.295 271 V HA -0.262 4.242 4.120 0.641 0.000 0.246 271 V C 2.568 178.572 176.094 -0.150 0.000 1.049 271 V CA 1.596 63.867 62.300 -0.048 0.000 1.024 271 V CB -0.372 31.456 31.823 0.008 0.000 0.648 271 V HN 0.365 nan 8.190 nan 0.000 0.447 272 E N -0.481 119.549 120.200 -0.283 0.000 2.204 272 E HA -0.246 4.488 4.350 0.641 0.000 0.195 272 E C 2.015 178.317 176.600 -0.496 0.000 0.990 272 E CA 1.549 57.641 56.400 -0.515 0.000 0.821 272 E CB -0.267 28.868 29.700 -0.940 0.000 0.750 272 E HN 0.633 nan 8.360 nan 0.000 0.477 273 M N 0.007 119.354 119.600 -0.422 0.000 2.134 273 M HA -0.113 4.752 4.480 0.641 0.000 0.262 273 M C 1.545 177.797 176.300 -0.081 0.000 1.076 273 M CA 1.411 56.576 55.300 -0.226 0.000 1.143 273 M CB 0.048 32.566 32.600 -0.137 0.000 1.346 273 M HN -0.091 nan 8.290 nan 0.000 0.421 274 E N 1.188 121.356 120.200 -0.053 0.000 2.097 274 E HA -0.239 4.496 4.350 0.641 0.000 0.196 274 E C 1.720 178.295 176.600 -0.043 0.000 1.000 274 E CA 1.524 57.913 56.400 -0.018 0.000 0.804 274 E CB -0.698 28.998 29.700 -0.007 0.000 0.740 274 E HN 0.638 nan 8.360 nan 0.000 0.454 275 K N 0.538 120.895 120.400 -0.072 0.000 2.589 275 K HA -0.099 4.606 4.320 0.641 0.000 0.195 275 K C 0.896 177.464 176.600 -0.053 0.000 1.040 275 K CA 0.563 56.805 56.287 -0.074 0.000 0.950 275 K CB 0.157 32.600 32.500 -0.093 0.000 0.781 275 K HN -0.007 nan 8.250 nan 0.000 0.486 276 E N -0.352 119.831 120.200 -0.029 0.000 2.676 276 E HA 0.085 4.820 4.350 0.641 0.000 0.222 276 E C 0.683 177.315 176.600 0.052 0.000 0.968 276 E CA 0.058 56.467 56.400 0.015 0.000 1.090 276 E CB 0.616 30.337 29.700 0.035 0.000 1.066 276 E HN 0.119 nan 8.360 nan 0.000 0.496 277 K N 0.064 120.498 120.400 0.056 0.000 2.002 277 K HA -0.030 4.674 4.320 0.641 0.000 0.209 277 K C 0.837 177.540 176.600 0.172 0.000 1.048 277 K CA 0.852 57.202 56.287 0.105 0.000 0.930 277 K CB -0.124 32.441 32.500 0.109 0.000 0.714 277 K HN 0.304 nan 8.250 nan 0.000 0.438 278 H N 0.742 119.819 119.070 0.011 0.000 4.787 278 H HA 0.013 4.953 4.556 0.640 0.000 0.172 278 H C -0.712 174.622 175.328 0.010 0.000 1.110 278 H CA -0.354 55.699 56.048 0.009 0.000 1.314 278 H CB -0.431 29.334 29.762 0.005 0.000 1.491 278 H HN 0.046 nan 8.280 nan 0.000 0.894 279 S N -0.091 115.667 115.700 0.097 0.000 2.614 279 S HA 0.256 5.110 4.470 0.641 0.000 0.259 279 S C 0.894 175.518 174.600 0.039 0.000 1.118 279 S CA -0.441 57.793 58.200 0.058 0.000 1.065 279 S CB 1.549 64.784 63.200 0.058 0.000 1.121 279 S HN 0.464 nan 8.310 nan 0.000 0.458 280 A N 2.058 124.892 122.820 0.023 0.000 1.940 280 A HA -0.117 4.587 4.320 0.641 0.000 0.219 280 A C 1.016 178.613 177.584 0.021 0.000 1.176 280 A CA 1.363 53.410 52.037 0.017 0.000 0.631 280 A CB -0.650 18.355 19.000 0.008 0.000 0.814 280 A HN 0.842 nan 8.150 nan 0.000 0.446 281 E N 1.054 121.266 120.200 0.021 0.000 1.775 281 E HA 0.289 5.023 4.350 0.641 0.000 0.266 281 E C -0.233 176.381 176.600 0.024 0.000 1.191 281 E CA -0.341 56.070 56.400 0.019 0.000 1.048 281 E CB -0.026 29.683 29.700 0.014 0.000 1.081 281 E HN 0.073 nan 8.360 nan 0.000 0.434 282 R N 2.105 122.621 120.500 0.027 0.000 2.267 282 R HA 0.191 4.915 4.340 0.641 0.000 0.319 282 R C 0.110 176.419 176.300 0.016 0.000 1.067 282 R CA -0.761 55.363 56.100 0.039 0.000 0.936 282 R CB 0.819 31.148 30.300 0.047 0.000 1.006 282 R HN 0.589 nan 8.270 nan 0.000 0.452 283 L N 3.552 124.784 121.223 0.017 0.000 2.766 283 L HA 0.333 5.057 4.340 0.641 0.000 0.242 283 L C -1.105 175.597 176.870 -0.281 0.000 1.136 283 L CA 0.262 55.039 54.840 -0.106 0.000 0.933 283 L CB 0.218 42.215 42.059 -0.104 0.000 1.241 283 L HN 0.492 nan 8.230 nan 0.000 0.522 284 Y N -1.140 119.158 120.300 -0.004 0.000 2.401 284 Y HA 0.548 5.481 4.550 0.640 0.000 0.330 284 Y C -0.023 175.877 175.900 0.001 0.000 1.071 284 Y CA -0.936 57.163 58.100 -0.002 0.000 1.049 284 Y CB 1.765 40.215 38.460 -0.017 0.000 1.239 284 Y HN -0.063 nan 8.280 nan 0.000 0.437 285 T N 0.045 114.683 114.554 0.140 0.000 2.930 285 T HA 0.304 5.038 4.350 0.641 0.000 0.290 285 T C 1.098 175.840 174.700 0.069 0.000 1.052 285 T CA -1.082 61.069 62.100 0.086 0.000 1.017 285 T CB 1.367 70.266 68.868 0.052 0.000 1.137 285 T HN 0.503 nan 8.240 nan 0.000 0.511 286 M N 0.829 120.437 119.600 0.013 0.000 2.116 286 M HA -0.182 4.683 4.480 0.641 0.000 0.255 286 M C 1.712 178.021 176.300 0.015 0.000 1.075 286 M CA 1.906 57.193 55.300 -0.023 0.000 1.087 286 M CB -1.422 31.141 32.600 -0.063 0.000 1.340 286 M HN 0.818 nan 8.290 nan 0.000 0.402 287 D N -0.143 120.273 120.400 0.026 0.000 2.087 287 D HA -0.116 4.908 4.640 0.641 0.000 0.192 287 D C 2.009 178.337 176.300 0.046 0.000 0.993 287 D CA 2.066 56.086 54.000 0.034 0.000 0.828 287 D CB -0.550 40.271 40.800 0.035 0.000 0.968 287 D HN 0.393 nan 8.370 nan 0.000 0.448 288 G N 0.400 109.234 108.800 0.057 0.000 2.547 288 G HA2 -0.290 4.054 3.960 0.641 0.000 0.221 288 G HA3 -0.290 4.054 3.960 0.641 0.000 0.221 288 G C 1.799 176.760 174.900 0.102 0.000 1.140 288 G CA 1.180 46.319 45.100 0.065 0.000 0.760 288 G HN 0.407 nan 8.290 nan 0.000 0.583 289 I N 1.150 121.796 120.570 0.127 0.000 2.333 289 I HA -0.105 4.449 4.170 0.641 0.000 0.246 289 I C 3.194 179.366 176.117 0.092 0.000 1.106 289 I CA 1.578 62.959 61.300 0.135 0.000 1.411 289 I CB -0.525 37.542 38.000 0.112 0.000 1.082 289 I HN 0.348 nan 8.210 nan 0.000 0.420 290 T N -1.090 113.506 114.554 0.070 0.000 2.833 290 T HA -0.083 4.651 4.350 0.641 0.000 0.269 290 T C 1.800 176.549 174.700 0.082 0.000 1.054 290 T CA 1.120 63.266 62.100 0.077 0.000 1.135 290 T CB -0.768 68.135 68.868 0.058 0.000 0.869 290 T HN 0.128 nan 8.240 nan 0.000 0.466 291 V N 1.997 121.932 119.914 0.035 0.000 2.323 291 V HA -0.129 4.376 4.120 0.641 0.000 0.244 291 V C 3.078 179.228 176.094 0.094 0.000 1.041 291 V CA 2.147 64.435 62.300 -0.019 0.000 1.025 291 V CB -1.372 30.433 31.823 -0.030 0.000 0.656 291 V HN 0.569 nan 8.190 nan 0.000 0.451 292 T N 0.330 114.946 114.554 0.103 0.000 2.720 292 T HA -0.184 4.550 4.350 0.641 0.000 0.268 292 T C 1.935 176.683 174.700 0.081 0.000 1.037 292 T CA 1.738 63.900 62.100 0.104 0.000 1.144 292 T CB -0.337 68.599 68.868 0.114 0.000 0.864 292 T HN 0.282 nan 8.240 nan 0.000 0.444 293 V N 1.692 121.659 119.914 0.089 0.000 2.270 293 V HA -0.114 4.390 4.120 0.641 0.000 0.245 293 V C 2.969 179.183 176.094 0.200 0.000 1.043 293 V CA 1.594 63.938 62.300 0.073 0.000 1.014 293 V CB -1.331 30.541 31.823 0.080 0.000 0.645 293 V HN 0.540 nan 8.190 nan 0.000 0.447 294 A N 0.019 123.020 122.820 0.303 0.000 1.892 294 A HA -0.305 4.399 4.320 0.641 0.000 0.218 294 A C 1.989 179.819 177.584 0.410 0.000 1.188 294 A CA 2.266 54.601 52.037 0.496 0.000 0.631 294 A CB -0.794 18.516 19.000 0.517 0.000 0.822 294 A HN 0.547 nan 8.150 nan 0.000 0.447 295 D N 0.078 120.634 120.400 0.261 0.000 2.106 295 D HA -0.168 4.856 4.640 0.641 0.000 0.191 295 D C 1.917 177.949 176.300 -0.447 0.000 0.997 295 D CA 1.462 55.371 54.000 -0.151 0.000 0.834 295 D CB -0.480 40.345 40.800 0.041 0.000 0.956 295 D HN 0.467 nan 8.370 nan 0.000 0.448 296 L N -0.332 120.804 121.223 -0.146 0.000 2.131 296 L HA -0.161 4.563 4.340 0.641 0.000 0.210 296 L C 2.347 179.186 176.870 -0.052 0.000 1.092 296 L CA 0.506 55.267 54.840 -0.131 0.000 0.759 296 L CB -0.297 41.715 42.059 -0.078 0.000 0.903 296 L HN -0.008 nan 8.230 nan 0.000 0.435 297 F N 1.184 121.053 119.950 -0.135 0.000 2.074 297 F HA -0.204 4.706 4.527 0.639 0.000 0.293 297 F C 2.399 178.072 175.800 -0.212 0.000 1.116 297 F CA 1.220 59.227 58.000 0.013 0.000 1.212 297 F CB -0.761 38.437 39.000 0.331 0.000 0.998 297 F HN 0.123 nan 8.300 nan 0.000 0.471 298 F N 0.624 120.314 119.950 -0.434 0.000 2.206 298 F HA 0.165 5.077 4.527 0.641 0.000 0.298 298 F C 2.034 177.468 175.800 -0.611 0.000 1.090 298 F CA 1.041 58.344 58.000 -1.162 0.000 1.323 298 F CB -1.632 36.859 39.000 -0.849 0.000 1.028 298 F HN -0.053 nan 8.300 nan 0.000 0.492 299 A N 1.353 123.641 122.820 -0.887 0.000 1.897 299 A HA 0.125 4.829 4.320 0.641 0.000 0.215 299 A C 2.502 179.942 177.584 -0.241 0.000 1.181 299 A CA 1.300 53.047 52.037 -0.484 0.000 0.620 299 A CB -1.753 16.920 19.000 -0.545 0.000 0.821 299 A HN 0.523 nan 8.150 nan 0.000 0.443 300 G N -1.218 107.471 108.800 -0.186 0.000 2.462 300 G HA2 -0.121 4.223 3.960 0.641 0.000 0.220 300 G HA3 -0.121 4.223 3.960 0.641 0.000 0.220 300 G C 1.458 176.356 174.900 -0.004 0.000 1.121 300 G CA 1.762 46.841 45.100 -0.035 0.000 0.758 300 G HN 0.460 nan 8.290 nan 0.000 0.559 301 T N -0.106 114.389 114.554 -0.097 0.000 2.898 301 T HA 0.061 4.795 4.350 0.641 0.000 0.241 301 T C 2.158 176.853 174.700 -0.010 0.000 1.024 301 T CA 1.103 63.185 62.100 -0.030 0.000 1.174 301 T CB -0.029 68.823 68.868 -0.027 0.000 0.873 301 T HN 0.231 nan 8.240 nan 0.000 0.422 302 E N 0.810 120.959 120.200 -0.085 0.000 2.216 302 E HA -0.006 4.728 4.350 0.641 0.000 0.192 302 E C 2.260 178.857 176.600 -0.005 0.000 0.988 302 E CA 0.896 57.288 56.400 -0.014 0.000 0.834 302 E CB -0.505 29.149 29.700 -0.076 0.000 0.772 302 E HN 0.257 nan 8.360 nan 0.000 0.479 303 T N -0.782 113.737 114.554 -0.058 0.000 2.639 303 T HA -0.123 4.611 4.350 0.641 0.000 0.261 303 T C 1.683 176.422 174.700 0.064 0.000 1.053 303 T CA 2.194 64.280 62.100 -0.023 0.000 1.158 303 T CB -0.552 68.279 68.868 -0.061 0.000 0.863 303 T HN 0.252 nan 8.240 nan 0.000 0.413 304 T N 1.273 115.872 114.554 0.075 0.000 2.635 304 T HA -0.150 4.584 4.350 0.641 0.000 0.267 304 T C 2.248 177.018 174.700 0.118 0.000 1.040 304 T CA 1.715 63.881 62.100 0.110 0.000 1.156 304 T CB -0.806 68.133 68.868 0.118 0.000 0.863 304 T HN 0.340 nan 8.240 nan 0.000 0.430 305 S N 0.305 116.067 115.700 0.104 0.000 2.372 305 S HA -0.215 4.640 4.470 0.641 0.000 0.227 305 S C 2.197 176.870 174.600 0.122 0.000 1.044 305 S CA 2.137 60.397 58.200 0.100 0.000 1.050 305 S CB -0.845 62.400 63.200 0.076 0.000 0.901 305 S HN 0.620 nan 8.310 nan 0.000 0.447 306 T N 1.043 115.694 114.554 0.162 0.000 2.777 306 T HA -0.072 4.662 4.350 0.641 0.000 0.266 306 T C 1.955 176.800 174.700 0.242 0.000 1.040 306 T CA 1.794 64.022 62.100 0.213 0.000 1.141 306 T CB -0.901 68.167 68.868 0.333 0.000 0.868 306 T HN 0.514 nan 8.240 nan 0.000 0.444 307 T N 2.628 117.309 114.554 0.212 0.000 2.652 307 T HA -0.003 4.731 4.350 0.641 0.000 0.267 307 T C 1.976 176.796 174.700 0.200 0.000 1.039 307 T CA 0.882 63.102 62.100 0.200 0.000 1.153 307 T CB -0.592 68.361 68.868 0.142 0.000 0.863 307 T HN 0.179 nan 8.240 nan 0.000 0.428 308 L N 0.364 121.689 121.223 0.169 0.000 1.990 308 L HA -0.178 4.547 4.340 0.641 0.000 0.213 308 L C 2.944 179.918 176.870 0.173 0.000 1.072 308 L CA 1.645 56.579 54.840 0.157 0.000 0.755 308 L CB -0.377 41.766 42.059 0.141 0.000 0.889 308 L HN 0.201 nan 8.230 nan 0.000 0.432 309 R N -1.312 119.293 120.500 0.174 0.000 2.127 309 R HA -0.242 4.482 4.340 0.641 0.000 0.238 309 R C 2.225 178.686 176.300 0.269 0.000 1.134 309 R CA 1.746 57.959 56.100 0.188 0.000 0.975 309 R CB -0.302 30.057 30.300 0.098 0.000 0.865 309 R HN 0.406 nan 8.270 nan 0.000 0.447 310 Y N -0.878 119.503 120.300 0.134 0.000 2.365 310 Y HA 0.025 4.963 4.550 0.646 0.000 0.293 310 Y C 2.164 178.095 175.900 0.050 0.000 1.119 310 Y CA 0.371 58.538 58.100 0.111 0.000 1.203 310 Y CB 0.123 38.661 38.460 0.130 0.000 1.026 310 Y HN 0.247 nan 8.280 nan 0.000 0.549 311 G N 0.414 109.350 108.800 0.226 0.000 2.446 311 G HA2 -0.272 4.072 3.960 0.641 0.000 0.217 311 G HA3 -0.272 4.072 3.960 0.641 0.000 0.217 311 G C 1.323 176.244 174.900 0.035 0.000 1.168 311 G CA 1.000 46.160 45.100 0.101 0.000 0.771 311 G HN 0.214 nan 8.290 nan 0.000 0.551 312 L N 0.010 121.278 121.223 0.074 0.000 2.093 312 L HA 0.107 4.831 4.340 0.641 0.000 0.208 312 L C 2.649 179.456 176.870 -0.105 0.000 1.085 312 L CA 0.924 55.781 54.840 0.028 0.000 0.755 312 L CB -1.196 40.930 42.059 0.111 0.000 0.904 312 L HN 0.271 nan 8.230 nan 0.000 0.435 313 L N -0.392 120.722 121.223 -0.181 0.000 1.994 313 L HA -0.157 4.567 4.340 0.641 0.000 0.208 313 L C 2.394 179.103 176.870 -0.269 0.000 1.071 313 L CA 1.617 56.185 54.840 -0.454 0.000 0.745 313 L CB -0.452 41.244 42.059 -0.605 0.000 0.892 313 L HN 0.150 nan 8.230 nan 0.000 0.431 314 I N -0.505 119.962 120.570 -0.172 0.000 2.185 314 I HA -0.360 4.194 4.170 0.641 0.000 0.246 314 I C 2.224 178.168 176.117 -0.289 0.000 1.088 314 I CA 1.704 62.818 61.300 -0.311 0.000 1.347 314 I CB -0.425 37.209 38.000 -0.610 0.000 1.041 314 I HN 0.285 nan 8.210 nan 0.000 0.415 315 L N -0.687 120.409 121.223 -0.211 0.000 2.478 315 L HA -0.054 4.671 4.340 0.641 0.000 0.223 315 L C 2.301 179.113 176.870 -0.096 0.000 1.140 315 L CA 0.606 55.374 54.840 -0.120 0.000 0.842 315 L CB -0.282 41.738 42.059 -0.065 0.000 0.953 315 L HN 0.286 nan 8.230 nan 0.000 0.452 316 M N -0.652 118.855 119.600 -0.154 0.000 2.476 316 M HA -0.074 4.790 4.480 0.641 0.000 0.262 316 M C 2.144 178.317 176.300 -0.212 0.000 1.111 316 M CA 0.860 56.070 55.300 -0.151 0.000 1.127 316 M CB 0.078 32.573 32.600 -0.174 0.000 1.376 316 M HN 0.021 nan 8.290 nan 0.000 0.465 317 K N 0.717 120.924 120.400 -0.323 0.000 2.103 317 K HA -0.085 4.619 4.320 0.641 0.000 0.204 317 K C -0.369 175.802 176.600 -0.716 0.000 1.052 317 K CA 1.304 57.260 56.287 -0.553 0.000 0.945 317 K CB 0.118 32.211 32.500 -0.678 0.000 0.722 317 K HN 0.206 nan 8.250 nan 0.000 0.443 318 Y N 0.129 120.358 120.300 -0.118 0.000 2.863 318 Y HA 0.323 5.258 4.550 0.641 0.000 0.348 318 Y C -2.127 173.755 175.900 -0.028 0.000 1.028 318 Y CA -2.764 55.299 58.100 -0.062 0.000 1.213 318 Y CB 1.433 39.857 38.460 -0.060 0.000 1.120 318 Y HN 0.102 nan 8.280 nan 0.000 0.598 319 P HA -0.167 nan 4.420 nan 0.000 0.218 319 P C 1.038 178.395 177.300 0.095 0.000 1.148 319 P CA 1.584 64.723 63.100 0.064 0.000 0.822 319 P CB 0.468 32.190 31.700 0.037 0.000 0.784 320 E N -0.818 119.450 120.200 0.113 0.000 2.153 320 E HA -0.148 4.587 4.350 0.641 0.000 0.194 320 E C 1.900 178.572 176.600 0.119 0.000 0.988 320 E CA 0.848 57.308 56.400 0.101 0.000 0.811 320 E CB -0.502 29.253 29.700 0.092 0.000 0.746 320 E HN 0.285 nan 8.360 nan 0.000 0.466 321 I N 1.023 121.699 120.570 0.176 0.000 2.193 321 I HA -0.231 4.324 4.170 0.641 0.000 0.240 321 I C 2.587 178.822 176.117 0.197 0.000 1.084 321 I CA 1.018 62.469 61.300 0.252 0.000 1.365 321 I CB -0.166 37.990 38.000 0.261 0.000 1.064 321 I HN 0.059 nan 8.210 nan 0.000 0.410 322 E N 0.702 120.964 120.200 0.104 0.000 2.219 322 E HA -0.306 4.429 4.350 0.641 0.000 0.198 322 E C 2.024 178.579 176.600 -0.076 0.000 0.998 322 E CA 1.395 57.789 56.400 -0.009 0.000 0.818 322 E CB 0.048 29.753 29.700 0.009 0.000 0.741 322 E HN 0.483 nan 8.360 nan 0.000 0.477 323 E N 0.034 120.267 120.200 0.055 0.000 2.140 323 E HA -0.088 4.646 4.350 0.641 0.000 0.191 323 E C 1.832 178.458 176.600 0.043 0.000 0.973 323 E CA 0.261 56.727 56.400 0.111 0.000 0.829 323 E CB 0.222 29.988 29.700 0.111 0.000 0.781 323 E HN 0.108 nan 8.360 nan 0.000 0.466 324 K N 0.410 120.794 120.400 -0.027 0.000 2.152 324 K HA -0.105 4.599 4.320 0.641 0.000 0.206 324 K C 2.166 178.694 176.600 -0.120 0.000 1.048 324 K CA 0.860 57.033 56.287 -0.191 0.000 0.933 324 K CB -0.000 32.179 32.500 -0.535 0.000 0.721 324 K HN 0.179 nan 8.250 nan 0.000 0.447 325 L N 0.063 121.302 121.223 0.027 0.000 2.156 325 L HA -0.159 4.565 4.340 0.641 0.000 0.208 325 L C 2.308 179.167 176.870 -0.017 0.000 1.095 325 L CA 0.810 55.684 54.840 0.058 0.000 0.770 325 L CB -0.408 41.672 42.059 0.035 0.000 0.914 325 L HN 0.288 nan 8.230 nan 0.000 0.439 326 H N 0.054 119.155 119.070 0.051 0.000 2.357 326 H HA -0.165 4.777 4.556 0.643 0.000 0.301 326 H C 2.180 177.512 175.328 0.006 0.000 1.082 326 H CA 1.784 57.846 56.048 0.025 0.000 1.342 326 H CB -0.089 29.686 29.762 0.022 0.000 1.389 326 H HN 0.456 nan 8.280 nan 0.000 0.511 327 E N 1.225 121.494 120.200 0.116 0.000 2.077 327 E HA -0.168 4.566 4.350 0.641 0.000 0.193 327 E C 2.081 178.702 176.600 0.036 0.000 0.989 327 E CA 1.676 58.105 56.400 0.049 0.000 0.800 327 E CB -0.339 29.366 29.700 0.008 0.000 0.746 327 E HN 0.517 nan 8.360 nan 0.000 0.452 328 E N 0.027 120.248 120.200 0.035 0.000 2.072 328 E HA -0.101 4.633 4.350 0.641 0.000 0.190 328 E C 2.117 178.755 176.600 0.063 0.000 0.982 328 E CA 1.110 57.541 56.400 0.052 0.000 0.803 328 E CB -0.118 29.631 29.700 0.082 0.000 0.755 328 E HN 0.397 nan 8.360 nan 0.000 0.453 329 I N 1.443 122.052 120.570 0.064 0.000 2.163 329 I HA -0.292 4.263 4.170 0.641 0.000 0.243 329 I C 1.987 178.123 176.117 0.033 0.000 1.085 329 I CA 1.283 62.611 61.300 0.048 0.000 1.347 329 I CB -0.135 37.895 38.000 0.051 0.000 1.044 329 I HN 0.065 nan 8.210 nan 0.000 0.408 330 D N -0.003 120.418 120.400 0.036 0.000 2.144 330 D HA -0.156 4.869 4.640 0.641 0.000 0.200 330 D C 2.221 178.530 176.300 0.015 0.000 0.978 330 D CA 0.896 54.905 54.000 0.014 0.000 0.833 330 D CB -0.119 40.688 40.800 0.012 0.000 0.961 330 D HN 0.221 nan 8.370 nan 0.000 0.470 331 R N 0.203 120.718 120.500 0.024 0.000 2.062 331 R HA -0.044 4.681 4.340 0.641 0.000 0.229 331 R C 1.836 178.153 176.300 0.029 0.000 1.128 331 R CA 1.004 57.118 56.100 0.023 0.000 0.960 331 R CB 0.014 30.328 30.300 0.024 0.000 0.855 331 R HN 0.003 nan 8.270 nan 0.000 0.432 332 V N 0.121 120.059 119.914 0.040 0.000 2.878 332 V HA 0.003 4.508 4.120 0.641 0.000 0.250 332 V C 1.802 177.924 176.094 0.046 0.000 1.075 332 V CA 1.196 63.525 62.300 0.049 0.000 1.096 332 V CB 0.113 31.979 31.823 0.071 0.000 0.724 332 V HN 0.337 nan 8.190 nan 0.000 0.467 333 I N -1.357 119.234 120.570 0.035 0.000 4.338 333 I HA 0.549 5.103 4.170 0.641 0.000 0.315 333 I C 1.176 177.297 176.117 0.008 0.000 1.262 333 I CA 0.708 62.025 61.300 0.027 0.000 1.298 333 I CB 0.573 38.589 38.000 0.027 0.000 1.257 333 I HN 0.389 nan 8.210 nan 0.000 0.444 334 G N 2.125 110.924 108.800 -0.003 0.000 2.757 334 G HA2 -0.164 4.180 3.960 0.641 0.000 0.638 334 G HA3 -0.164 4.180 3.960 0.641 0.000 0.638 334 G C -2.396 172.477 174.900 -0.045 0.000 1.344 334 G CA -0.472 44.618 45.100 -0.015 0.000 0.855 334 G HN -0.001 nan 8.290 nan 0.000 0.537 335 P HA -0.009 nan 4.420 nan 0.000 0.219 335 P C 1.633 178.863 177.300 -0.116 0.000 1.146 335 P CA 2.915 65.963 63.100 -0.086 0.000 0.808 335 P CB 0.059 31.726 31.700 -0.054 0.000 0.779 336 S N -4.451 111.218 115.700 -0.052 0.000 2.648 336 S HA 0.138 4.992 4.470 0.641 0.000 0.270 336 S C 0.923 175.545 174.600 0.037 0.000 1.082 336 S CA -0.463 57.738 58.200 0.002 0.000 1.116 336 S CB -0.262 62.960 63.200 0.036 0.000 1.040 336 S HN -0.160 nan 8.310 nan 0.000 0.572 337 R N 2.012 122.525 120.500 0.022 0.000 2.570 337 R HA 0.231 4.956 4.340 0.641 0.000 0.277 337 R C -0.233 176.100 176.300 0.055 0.000 1.039 337 R CA -0.213 55.910 56.100 0.039 0.000 1.065 337 R CB 0.062 30.381 30.300 0.031 0.000 0.964 337 R HN 0.564 nan 8.270 nan 0.000 0.428 338 I N 7.033 127.648 120.570 0.075 0.000 2.710 338 I HA 0.027 4.582 4.170 0.641 0.000 0.286 338 I C -1.766 174.404 176.117 0.088 0.000 1.181 338 I CA -1.609 59.749 61.300 0.097 0.000 1.430 338 I CB 0.942 39.004 38.000 0.102 0.000 1.367 338 I HN 0.497 nan 8.210 nan 0.000 0.577 339 P HA 0.190 nan 4.420 nan 0.000 0.268 339 P C -1.181 176.203 177.300 0.141 0.000 1.205 339 P CA -0.149 63.007 63.100 0.094 0.000 0.771 339 P CB 0.901 32.623 31.700 0.035 0.000 0.858 340 A N 2.116 125.046 122.820 0.183 0.000 2.437 340 A HA 0.545 5.250 4.320 0.641 0.000 0.292 340 A C 1.126 178.851 177.584 0.235 0.000 1.173 340 A CA -0.804 51.341 52.037 0.180 0.000 0.785 340 A CB 0.411 19.482 19.000 0.117 0.000 1.351 340 A HN 0.601 nan 8.150 nan 0.000 0.431 341 I N -1.002 119.653 120.570 0.142 0.000 2.394 341 I HA -0.173 4.381 4.170 0.641 0.000 0.251 341 I C 1.937 178.038 176.117 -0.027 0.000 1.136 341 I CA 2.008 63.332 61.300 0.040 0.000 1.425 341 I CB -0.358 37.643 38.000 0.001 0.000 1.079 341 I HN 0.755 nan 8.210 nan 0.000 0.425 342 K N 0.812 121.225 120.400 0.022 0.000 2.281 342 K HA -0.176 4.528 4.320 0.641 0.000 0.203 342 K C 1.012 177.628 176.600 0.026 0.000 1.046 342 K CA 1.766 58.059 56.287 0.011 0.000 0.938 342 K CB -0.639 31.877 32.500 0.026 0.000 0.737 342 K HN 0.388 nan 8.250 nan 0.000 0.458 343 D N 1.244 121.699 120.400 0.092 0.000 2.312 343 D HA -0.099 4.926 4.640 0.641 0.000 0.211 343 D C 1.883 178.272 176.300 0.148 0.000 0.964 343 D CA 0.534 54.626 54.000 0.154 0.000 0.877 343 D CB -0.092 40.855 40.800 0.245 0.000 0.924 343 D HN 0.333 nan 8.370 nan 0.000 0.515 344 R N 1.211 121.669 120.500 -0.069 0.000 2.080 344 R HA -0.188 4.536 4.340 0.641 0.000 0.236 344 R C 2.243 178.452 176.300 -0.151 0.000 1.137 344 R CA 1.693 57.579 56.100 -0.357 0.000 0.943 344 R CB -0.142 29.686 30.300 -0.788 0.000 0.846 344 R HN 0.248 nan 8.270 nan 0.000 0.431 345 Q N -0.709 119.027 119.800 -0.106 0.000 2.439 345 Q HA -0.162 4.562 4.340 0.641 0.000 0.211 345 Q C 0.952 176.959 176.000 0.011 0.000 0.978 345 Q CA 1.569 57.342 55.803 -0.049 0.000 0.897 345 Q CB 0.210 28.929 28.738 -0.032 0.000 0.956 345 Q HN 0.247 nan 8.270 nan 0.000 0.483 346 E N -0.007 120.215 120.200 0.036 0.000 2.465 346 E HA 0.250 4.984 4.350 0.641 0.000 0.209 346 E C -0.179 176.479 176.600 0.097 0.000 0.951 346 E CA 0.285 56.724 56.400 0.065 0.000 0.997 346 E CB 0.662 30.401 29.700 0.066 0.000 1.025 346 E HN 0.355 nan 8.360 nan 0.000 0.500 347 M N 1.740 121.415 119.600 0.125 0.000 2.741 347 M HA 0.264 5.128 4.480 0.641 0.000 0.283 347 M C -1.966 174.441 176.300 0.179 0.000 1.176 347 M CA -1.585 53.820 55.300 0.174 0.000 1.139 347 M CB 1.508 34.257 32.600 0.248 0.000 1.234 347 M HN -0.151 nan 8.290 nan 0.000 0.497 348 P HA -0.175 nan 4.420 nan 0.000 0.223 348 P C 1.044 178.498 177.300 0.256 0.000 1.151 348 P CA 1.304 64.529 63.100 0.209 0.000 0.787 348 P CB 0.113 31.940 31.700 0.212 0.000 0.788 349 Y N 0.331 120.710 120.300 0.132 0.000 2.220 349 Y HA -0.090 4.848 4.550 0.648 0.000 0.291 349 Y C 2.709 178.689 175.900 0.134 0.000 1.129 349 Y CA 1.528 59.702 58.100 0.122 0.000 1.161 349 Y CB -0.744 37.767 38.460 0.085 0.000 0.997 349 Y HN -0.230 nan 8.280 nan 0.000 0.522 350 M N 0.184 119.911 119.600 0.212 0.000 2.117 350 M HA -0.195 4.670 4.480 0.641 0.000 0.262 350 M C 1.808 178.203 176.300 0.158 0.000 1.065 350 M CA 2.085 57.483 55.300 0.163 0.000 1.114 350 M CB -0.594 32.141 32.600 0.224 0.000 1.361 350 M HN 0.193 nan 8.290 nan 0.000 0.408 351 D N -0.335 120.154 120.400 0.149 0.000 2.149 351 D HA -0.083 4.942 4.640 0.641 0.000 0.198 351 D C 1.745 178.094 176.300 0.082 0.000 0.990 351 D CA 1.638 55.647 54.000 0.015 0.000 0.839 351 D CB -0.088 40.545 40.800 -0.278 0.000 0.948 351 D HN 0.462 nan 8.370 nan 0.000 0.460 352 A N -0.460 122.439 122.820 0.133 0.000 2.119 352 A HA 0.029 4.733 4.320 0.641 0.000 0.216 352 A C 2.360 179.946 177.584 0.003 0.000 1.152 352 A CA 0.685 52.816 52.037 0.156 0.000 0.708 352 A CB -0.035 19.068 19.000 0.171 0.000 0.805 352 A HN 0.204 nan 8.150 nan 0.000 0.460 353 V N -1.270 118.618 119.914 -0.043 0.000 2.500 353 V HA -0.104 4.401 4.120 0.641 0.000 0.243 353 V C 2.464 178.614 176.094 0.094 0.000 1.039 353 V CA 1.360 63.669 62.300 0.015 0.000 1.053 353 V CB -0.074 31.751 31.823 0.004 0.000 0.695 353 V HN 0.314 nan 8.190 nan 0.000 0.463 354 V N -0.110 119.843 119.914 0.065 0.000 2.407 354 V HA -0.304 4.200 4.120 0.641 0.000 0.248 354 V C 2.306 178.367 176.094 -0.054 0.000 1.055 354 V CA 2.354 64.683 62.300 0.048 0.000 1.049 354 V CB -0.686 31.189 31.823 0.087 0.000 0.662 354 V HN 0.646 nan 8.190 nan 0.000 0.455 355 H N -0.581 118.338 119.070 -0.252 0.000 2.357 355 H HA -0.137 4.801 4.556 0.637 0.000 0.301 355 H C 2.311 177.413 175.328 -0.377 0.000 1.082 355 H CA 1.819 57.491 56.048 -0.627 0.000 1.342 355 H CB 0.116 29.040 29.762 -1.398 0.000 1.389 355 H HN 0.406 nan 8.280 nan 0.000 0.511 356 E N 0.540 120.696 120.200 -0.073 0.000 2.208 356 E HA -0.064 4.671 4.350 0.641 0.000 0.193 356 E C 1.905 178.630 176.600 0.207 0.000 0.988 356 E CA 0.571 57.016 56.400 0.074 0.000 0.828 356 E CB -0.218 29.355 29.700 -0.212 0.000 0.763 356 E HN 0.455 nan 8.360 nan 0.000 0.478 357 I N 0.561 121.310 120.570 0.298 0.000 2.142 357 I HA -0.348 4.206 4.170 0.641 0.000 0.240 357 I C 2.437 178.707 176.117 0.255 0.000 1.078 357 I CA 1.530 63.050 61.300 0.366 0.000 1.343 357 I CB -0.253 37.891 38.000 0.239 0.000 1.046 357 I HN 0.220 nan 8.210 nan 0.000 0.405 358 Q N -0.050 119.869 119.800 0.199 0.000 2.050 358 Q HA -0.240 4.485 4.340 0.641 0.000 0.202 358 Q C 2.394 178.486 176.000 0.153 0.000 0.980 358 Q CA 1.370 57.262 55.803 0.148 0.000 0.840 358 Q CB -0.302 28.555 28.738 0.198 0.000 0.898 358 Q HN 0.370 nan 8.270 nan 0.000 0.424 359 R N 0.121 120.779 120.500 0.262 0.000 2.096 359 R HA -0.188 4.536 4.340 0.641 0.000 0.240 359 R C 2.115 178.548 176.300 0.221 0.000 1.139 359 R CA 1.646 57.877 56.100 0.220 0.000 0.952 359 R CB -0.329 30.103 30.300 0.220 0.000 0.854 359 R HN 0.280 nan 8.270 nan 0.000 0.436 360 F N 1.281 121.301 119.950 0.117 0.000 2.259 360 F HA -0.087 4.820 4.527 0.633 0.000 0.298 360 F C 1.887 177.747 175.800 0.099 0.000 1.088 360 F CA 1.309 59.424 58.000 0.192 0.000 1.358 360 F CB 0.039 39.189 39.000 0.249 0.000 1.040 360 F HN 0.088 nan 8.300 nan 0.000 0.505 361 I N -1.890 118.704 120.570 0.040 0.000 3.645 361 I HA 0.168 4.723 4.170 0.641 0.000 0.300 361 I C 0.755 176.750 176.117 -0.202 0.000 1.260 361 I CA 0.696 61.840 61.300 -0.261 0.000 1.365 361 I CB -1.168 36.574 38.000 -0.429 0.000 1.077 361 I HN 0.117 nan 8.210 nan 0.000 0.439 362 T N 0.146 114.621 114.554 -0.132 0.000 3.287 362 T HA -0.243 4.491 4.350 0.641 0.000 0.428 362 T C 0.518 175.144 174.700 -0.122 0.000 0.770 362 T CA 0.944 62.951 62.100 -0.154 0.000 2.165 362 T CB -2.157 66.556 68.868 -0.258 0.000 1.677 362 T HN 0.616 nan 8.240 nan 0.000 0.633 363 L N 2.316 123.485 121.223 -0.089 0.000 1.994 363 L HA 0.277 5.001 4.340 0.641 0.000 0.208 363 L C 1.632 178.499 176.870 -0.004 0.000 1.071 363 L CA 2.099 56.937 54.840 -0.003 0.000 0.745 363 L CB -0.096 41.977 42.059 0.025 0.000 0.892 363 L HN 0.953 nan 8.230 nan 0.000 0.431 364 V N 1.473 121.334 119.914 -0.088 0.000 2.239 364 V HA 0.401 4.905 4.120 0.641 0.000 0.267 364 V C -1.736 174.282 176.094 -0.127 0.000 1.056 364 V CA -1.426 60.798 62.300 -0.126 0.000 0.830 364 V CB 0.655 32.358 31.823 -0.201 0.000 1.090 364 V HN 0.281 nan 8.190 nan 0.000 0.459 365 P HA 0.054 nan 4.420 nan 0.000 0.231 365 P C 0.950 178.231 177.300 -0.032 0.000 1.168 365 P CA 0.643 63.689 63.100 -0.090 0.000 0.779 365 P CB 0.625 32.264 31.700 -0.101 0.000 0.844 366 S N -1.063 114.634 115.700 -0.005 0.000 2.578 366 S HA 0.138 4.992 4.470 0.641 0.000 0.231 366 S C 0.410 175.009 174.600 -0.002 0.000 0.994 366 S CA -0.318 57.924 58.200 0.070 0.000 0.956 366 S CB -0.521 62.781 63.200 0.169 0.000 0.870 366 S HN 0.152 nan 8.310 nan 0.000 0.494 367 N N 0.516 119.179 118.700 -0.062 0.000 6.506 367 N HA -0.192 4.932 4.740 0.641 0.000 0.396 367 N C -1.291 174.171 175.510 -0.080 0.000 0.931 367 N CA 0.502 53.502 53.050 -0.084 0.000 1.204 367 N CB -0.866 37.569 38.487 -0.086 0.000 0.829 367 N HN 0.183 nan 8.380 nan 0.000 0.351 368 L N 2.298 123.488 121.223 -0.054 0.000 2.325 368 L HA 0.550 5.275 4.340 0.641 0.000 0.279 368 L C -1.585 175.312 176.870 0.044 0.000 1.054 368 L CA -1.400 53.423 54.840 -0.029 0.000 0.804 368 L CB 0.746 42.748 42.059 -0.095 0.000 1.200 368 L HN 0.419 nan 8.230 nan 0.000 0.436 369 P HA 0.091 nan 4.420 nan 0.000 0.271 369 P C -0.649 176.660 177.300 0.015 0.000 1.220 369 P CA 0.060 63.175 63.100 0.025 0.000 0.768 369 P CB 0.429 32.139 31.700 0.016 0.000 0.848 370 H N 1.358 120.323 119.070 -0.176 0.000 2.508 370 H HA 0.344 5.282 4.556 0.637 0.000 0.344 370 H C 0.366 175.586 175.328 -0.181 0.000 1.192 370 H CA -0.471 55.468 56.048 -0.181 0.000 1.290 370 H CB 1.874 31.522 29.762 -0.190 0.000 1.571 370 H HN 0.549 nan 8.280 nan 0.000 0.555 371 E N 0.425 120.583 120.200 -0.070 0.000 2.331 371 E HA 0.516 5.251 4.350 0.641 0.000 0.275 371 E C -1.528 175.093 176.600 0.035 0.000 0.895 371 E CA -1.261 55.103 56.400 -0.059 0.000 0.753 371 E CB 1.775 31.430 29.700 -0.075 0.000 1.216 371 E HN 0.640 nan 8.360 nan 0.000 0.434 372 A N 2.550 125.410 122.820 0.066 0.000 2.537 372 A HA 0.139 4.844 4.320 0.641 0.000 0.260 372 A C 1.084 178.722 177.584 0.090 0.000 1.082 372 A CA 0.519 52.660 52.037 0.173 0.000 0.765 372 A CB -0.189 18.902 19.000 0.152 0.000 1.019 372 A HN 0.743 nan 8.150 nan 0.000 0.507 373 T N 0.351 114.962 114.554 0.095 0.000 3.023 373 T HA 0.124 4.859 4.350 0.641 0.000 0.266 373 T C 0.891 175.622 174.700 0.051 0.000 1.093 373 T CA 0.617 62.751 62.100 0.057 0.000 1.129 373 T CB 0.019 68.923 68.868 0.060 0.000 0.899 373 T HN 0.522 nan 8.240 nan 0.000 0.491 374 R N 0.956 121.493 120.500 0.061 0.000 2.668 374 R HA 0.407 5.132 4.340 0.641 0.000 0.272 374 R C -1.973 174.365 176.300 0.064 0.000 1.019 374 R CA -1.164 54.967 56.100 0.051 0.000 0.894 374 R CB 1.497 31.821 30.300 0.040 0.000 1.228 374 R HN 0.053 nan 8.270 nan 0.000 0.460 375 D N 1.127 121.559 120.400 0.054 0.000 2.493 375 D HA 0.195 5.220 4.640 0.641 0.000 0.240 375 D C -0.273 176.072 176.300 0.075 0.000 1.142 375 D CA 1.322 55.360 54.000 0.062 0.000 0.872 375 D CB 0.682 41.513 40.800 0.050 0.000 1.173 375 D HN 0.417 nan 8.370 nan 0.000 0.467 376 T N 0.413 115.028 114.554 0.101 0.000 2.843 376 T HA 0.618 5.352 4.350 0.641 0.000 0.302 376 T C -0.394 174.396 174.700 0.149 0.000 1.232 376 T CA -0.783 61.389 62.100 0.119 0.000 1.009 376 T CB 0.965 69.899 68.868 0.110 0.000 1.254 376 T HN 0.042 nan 8.240 nan 0.000 0.504 377 I N 1.484 122.157 120.570 0.171 0.000 2.354 377 I HA 0.598 5.152 4.170 0.641 0.000 0.292 377 I C -1.113 175.146 176.117 0.236 0.000 0.989 377 I CA -0.534 60.875 61.300 0.181 0.000 1.188 377 I CB 1.118 39.191 38.000 0.122 0.000 1.342 377 I HN 0.579 nan 8.210 nan 0.000 0.457 378 F N 6.143 126.106 119.950 0.022 0.000 2.493 378 F HA 0.590 5.500 4.527 0.638 0.000 0.329 378 F C 1.094 176.923 175.800 0.048 0.000 1.126 378 F CA -0.480 57.451 58.000 -0.116 0.000 0.937 378 F CB 0.840 39.740 39.000 -0.167 0.000 1.146 378 F HN 0.534 nan 8.300 nan 0.000 0.442 379 R N 2.374 122.618 120.500 -0.426 0.000 3.691 379 R HA -0.302 4.422 4.340 0.641 0.000 0.495 379 R C 1.383 177.594 176.300 -0.148 0.000 0.244 379 R CA 2.085 58.055 56.100 -0.217 0.000 1.515 379 R CB -1.621 28.588 30.300 -0.152 0.000 0.879 379 R HN 0.899 nan 8.270 nan 0.000 0.595 380 G N -0.860 107.756 108.800 -0.306 0.000 3.088 380 G HA2 0.215 4.559 3.960 0.641 0.000 0.217 380 G HA3 0.215 4.559 3.960 0.641 0.000 0.217 380 G C -0.408 174.295 174.900 -0.329 0.000 1.159 380 G CA 0.020 44.873 45.100 -0.411 0.000 0.760 380 G HN 0.255 nan 8.290 nan 0.000 0.550 381 Y N -1.067 119.277 120.300 0.073 0.000 2.528 381 Y HA 0.596 5.530 4.550 0.640 0.000 0.335 381 Y C -0.093 175.852 175.900 0.075 0.000 1.093 381 Y CA -1.513 56.630 58.100 0.072 0.000 1.134 381 Y CB 1.686 40.188 38.460 0.071 0.000 1.253 381 Y HN -0.098 nan 8.280 nan 0.000 0.478 382 L N 3.395 124.753 121.223 0.225 0.000 2.290 382 L HA 0.515 5.239 4.340 0.641 0.000 0.284 382 L C -1.064 175.868 176.870 0.104 0.000 1.078 382 L CA -0.047 54.877 54.840 0.140 0.000 0.815 382 L CB 0.031 42.151 42.059 0.100 0.000 1.162 382 L HN 0.486 nan 8.230 nan 0.000 0.435 383 I N 7.340 127.966 120.570 0.093 0.000 2.437 383 I HA 0.369 4.924 4.170 0.641 0.000 0.279 383 I C -2.160 173.989 176.117 0.054 0.000 1.028 383 I CA -1.862 59.463 61.300 0.041 0.000 1.142 383 I CB 1.230 39.250 38.000 0.033 0.000 1.266 383 I HN 0.498 nan 8.210 nan 0.000 0.461 384 P HA -0.040 nan 4.420 nan 0.000 0.268 384 P C -0.249 177.068 177.300 0.029 0.000 1.208 384 P CA -0.350 62.768 63.100 0.030 0.000 0.777 384 P CB 0.550 32.262 31.700 0.020 0.000 0.875 385 K N 1.772 122.193 120.400 0.034 0.000 2.550 385 K HA 0.066 4.770 4.320 0.641 0.000 0.280 385 K C 1.149 177.755 176.600 0.010 0.000 0.987 385 K CA 1.278 57.584 56.287 0.030 0.000 1.048 385 K CB -0.757 31.760 32.500 0.028 0.000 0.879 385 K HN 0.798 nan 8.250 nan 0.000 0.491 386 G N 2.551 111.351 108.800 0.001 0.000 2.176 386 G HA2 -0.239 4.106 3.960 0.641 0.000 0.253 386 G HA3 -0.239 4.106 3.960 0.641 0.000 0.253 386 G C 0.144 175.015 174.900 -0.048 0.000 0.979 386 G CA 0.414 45.502 45.100 -0.021 0.000 0.641 386 G HN 0.663 nan 8.290 nan 0.000 0.530 387 T N 1.520 116.037 114.554 -0.061 0.000 2.853 387 T HA 0.412 5.146 4.350 0.641 0.000 0.298 387 T C 0.876 175.484 174.700 -0.153 0.000 0.978 387 T CA 0.006 62.033 62.100 -0.121 0.000 1.152 387 T CB 1.813 70.593 68.868 -0.147 0.000 0.914 387 T HN 0.435 nan 8.240 nan 0.000 0.539 388 V N 5.143 124.954 119.914 -0.173 0.000 2.521 388 V HA 0.136 4.640 4.120 0.641 0.000 0.286 388 V C 0.341 176.263 176.094 -0.286 0.000 1.034 388 V CA -0.225 61.965 62.300 -0.183 0.000 1.045 388 V CB 0.888 32.623 31.823 -0.146 0.000 0.974 388 V HN 0.627 nan 8.190 nan 0.000 0.480 389 V N 6.185 125.910 119.914 -0.315 0.000 2.378 389 V HA 0.317 4.821 4.120 0.641 0.000 0.288 389 V C -0.106 175.738 176.094 -0.417 0.000 1.016 389 V CA -0.537 61.460 62.300 -0.504 0.000 0.840 389 V CB 1.840 33.184 31.823 -0.798 0.000 0.994 389 V HN 0.606 nan 8.190 nan 0.000 0.431 390 V N 8.120 127.753 119.914 -0.469 0.000 2.304 390 V HA 0.319 4.823 4.120 0.641 0.000 0.269 390 V C -2.265 173.575 176.094 -0.423 0.000 1.036 390 V CA -1.684 60.381 62.300 -0.392 0.000 0.840 390 V CB 1.337 32.913 31.823 -0.411 0.000 1.036 390 V HN 0.741 nan 8.190 nan 0.000 0.466 391 P HA 0.215 nan 4.420 nan 0.000 0.245 391 P C 0.339 177.512 177.300 -0.212 0.000 1.740 391 P CA -0.234 62.671 63.100 -0.324 0.000 1.125 391 P CB 0.112 31.587 31.700 -0.375 0.000 1.747 392 T N 0.561 115.013 114.554 -0.170 0.000 2.916 392 T HA 0.160 4.894 4.350 0.641 0.000 0.303 392 T C 1.150 175.801 174.700 -0.081 0.000 1.025 392 T CA -0.201 61.853 62.100 -0.077 0.000 1.142 392 T CB 0.418 69.301 68.868 0.026 0.000 0.947 392 T HN 0.121 nan 8.240 nan 0.000 0.544 393 L N 1.814 122.997 121.223 -0.067 0.000 2.253 393 L HA 0.131 4.856 4.340 0.641 0.000 0.205 393 L C 2.627 179.464 176.870 -0.056 0.000 1.078 393 L CA 0.539 55.339 54.840 -0.067 0.000 0.805 393 L CB -0.439 41.566 42.059 -0.089 0.000 0.963 393 L HN 0.770 nan 8.230 nan 0.000 0.459 394 D N 0.198 120.549 120.400 -0.082 0.000 2.182 394 D HA -0.228 4.796 4.640 0.641 0.000 0.201 394 D C 2.033 178.295 176.300 -0.063 0.000 0.986 394 D CA 1.693 55.617 54.000 -0.127 0.000 0.847 394 D CB -0.511 40.148 40.800 -0.235 0.000 0.942 394 D HN 0.345 nan 8.370 nan 0.000 0.467 395 S N -0.121 115.515 115.700 -0.108 0.000 2.419 395 S HA -0.115 4.740 4.470 0.641 0.000 0.233 395 S C 2.052 176.644 174.600 -0.014 0.000 1.016 395 S CA 1.068 59.141 58.200 -0.213 0.000 0.974 395 S CB -0.636 62.048 63.200 -0.860 0.000 0.786 395 S HN 0.223 nan 8.310 nan 0.000 0.492 396 V N 1.892 121.841 119.914 0.059 0.000 2.341 396 V HA 0.059 4.564 4.120 0.641 0.000 0.240 396 V C 2.537 178.843 176.094 0.353 0.000 1.035 396 V CA 1.293 63.720 62.300 0.211 0.000 1.033 396 V CB -0.871 31.053 31.823 0.169 0.000 0.678 396 V HN 0.426 nan 8.190 nan 0.000 0.464 397 L N -0.996 120.386 121.223 0.266 0.000 2.089 397 L HA -0.250 4.475 4.340 0.641 0.000 0.213 397 L C 1.843 178.940 176.870 0.378 0.000 1.079 397 L CA 1.978 56.990 54.840 0.287 0.000 0.758 397 L CB -0.535 41.612 42.059 0.146 0.000 0.891 397 L HN 0.407 nan 8.230 nan 0.000 0.433 398 Y N -0.553 119.793 120.300 0.077 0.000 2.718 398 Y HA 0.066 4.996 4.550 0.632 0.000 0.322 398 Y C 0.803 176.775 175.900 0.119 0.000 1.122 398 Y CA -0.891 57.246 58.100 0.061 0.000 1.348 398 Y CB 0.110 38.573 38.460 0.004 0.000 1.174 398 Y HN 0.098 nan 8.280 nan 0.000 0.523 399 D N 1.704 122.283 120.400 0.298 0.000 2.434 399 D HA -0.101 4.923 4.640 0.641 0.000 0.252 399 D C 0.929 177.227 176.300 -0.003 0.000 1.185 399 D CA 0.155 54.235 54.000 0.134 0.000 0.886 399 D CB 0.754 41.615 40.800 0.101 0.000 1.148 399 D HN 0.487 nan 8.370 nan 0.000 0.483 400 N N 3.839 122.541 118.700 0.004 0.000 2.289 400 N HA -0.228 4.896 4.740 0.641 0.000 0.184 400 N C 1.073 176.514 175.510 -0.115 0.000 1.016 400 N CA 1.241 54.268 53.050 -0.039 0.000 0.872 400 N CB -0.059 38.429 38.487 0.002 0.000 0.973 400 N HN 0.368 nan 8.380 nan 0.000 0.433 401 Q N 0.393 120.092 119.800 -0.169 0.000 2.123 401 Q HA 0.005 4.729 4.340 0.641 0.000 0.196 401 Q C 1.861 177.584 176.000 -0.461 0.000 0.958 401 Q CA 1.097 56.753 55.803 -0.245 0.000 0.841 401 Q CB -0.530 28.099 28.738 -0.180 0.000 0.915 401 Q HN 0.523 nan 8.270 nan 0.000 0.455 402 E N -0.157 119.564 120.200 -0.799 0.000 2.051 402 E HA -0.097 4.638 4.350 0.641 0.000 0.192 402 E C -0.436 175.453 176.600 -1.186 0.000 0.991 402 E CA 0.913 56.508 56.400 -1.342 0.000 0.799 402 E CB 0.120 28.415 29.700 -2.341 0.000 0.748 402 E HN 0.173 nan 8.360 nan 0.000 0.449 403 F N 0.622 120.320 119.950 -0.420 0.000 2.564 403 F HA 0.383 5.289 4.527 0.631 0.000 0.361 403 F C -2.253 173.406 175.800 -0.236 0.000 1.161 403 F CA -3.157 54.590 58.000 -0.422 0.000 1.198 403 F CB 1.140 39.656 39.000 -0.807 0.000 1.424 403 F HN -0.186 nan 8.300 nan 0.000 0.517 404 P HA 0.001 nan 4.420 nan 0.000 0.265 404 P C -0.185 177.169 177.300 0.089 0.000 1.187 404 P CA 0.398 63.502 63.100 0.007 0.000 0.766 404 P CB 0.445 32.129 31.700 -0.026 0.000 0.820 405 D N 1.880 122.300 120.400 0.033 0.000 2.956 405 D HA -0.125 4.900 4.640 0.641 0.000 0.240 405 D C -1.707 174.604 176.300 0.019 0.000 1.141 405 D CA 0.096 54.117 54.000 0.035 0.000 0.820 405 D CB -0.917 39.909 40.800 0.042 0.000 0.988 405 D HN 0.311 nan 8.370 nan 0.000 0.417 406 P HA -0.158 nan 4.420 nan 0.000 0.221 406 P C 1.654 178.544 177.300 -0.684 0.000 1.150 406 P CA 0.897 63.707 63.100 -0.483 0.000 0.800 406 P CB 0.195 31.592 31.700 -0.506 0.000 0.787 407 E N 0.099 120.137 120.200 -0.270 0.000 2.338 407 E HA -0.122 4.613 4.350 0.641 0.000 0.197 407 E C 0.291 177.012 176.600 0.203 0.000 1.007 407 E CA 1.156 57.546 56.400 -0.017 0.000 0.849 407 E CB -0.497 29.260 29.700 0.095 0.000 0.774 407 E HN 0.139 nan 8.360 nan 0.000 0.506 408 K N 0.890 121.406 120.400 0.194 0.000 2.130 408 K HA 0.224 4.929 4.320 0.641 0.000 0.268 408 K C -0.590 176.202 176.600 0.320 0.000 0.983 408 K CA -1.018 55.434 56.287 0.275 0.000 0.893 408 K CB 0.785 33.351 32.500 0.109 0.000 1.066 408 K HN 0.019 nan 8.250 nan 0.000 0.450 409 F N 2.710 122.640 119.950 -0.033 0.000 2.506 409 F HA 0.069 4.979 4.527 0.639 0.000 0.371 409 F C 0.189 175.768 175.800 -0.368 0.000 1.078 409 F CA 0.631 58.388 58.000 -0.406 0.000 1.195 409 F CB 0.407 38.870 39.000 -0.896 0.000 1.099 409 F HN 0.215 nan 8.300 nan 0.000 0.548 410 K N 7.954 127.925 120.400 -0.714 0.000 2.761 410 K HA 0.179 4.883 4.320 0.641 0.000 0.257 410 K C -2.275 173.908 176.600 -0.695 0.000 1.053 410 K CA -1.474 54.412 56.287 -0.668 0.000 1.035 410 K CB 1.907 33.911 32.500 -0.827 0.000 1.267 410 K HN 0.253 nan 8.250 nan 0.000 0.505 411 P HA -0.252 nan 4.420 nan 0.000 0.217 411 P C 0.775 177.944 177.300 -0.219 0.000 1.151 411 P CA 1.318 64.202 63.100 -0.360 0.000 0.849 411 P CB 0.287 31.770 31.700 -0.363 0.000 0.787 412 E N -1.227 118.825 120.200 -0.246 0.000 2.533 412 E HA -0.188 4.546 4.350 0.641 0.000 0.201 412 E C 1.049 177.509 176.600 -0.235 0.000 1.097 412 E CA 0.847 57.138 56.400 -0.182 0.000 0.887 412 E CB -1.632 27.991 29.700 -0.128 0.000 0.855 412 E HN 0.512 nan 8.360 nan 0.000 0.540 413 H N -0.941 117.979 119.070 -0.250 0.000 2.524 413 H HA 0.056 4.997 4.556 0.642 0.000 0.282 413 H C 0.097 174.955 175.328 -0.783 0.000 1.016 413 H CA 0.714 56.500 56.048 -0.437 0.000 1.270 413 H CB 0.052 29.456 29.762 -0.596 0.000 1.394 413 H HN 0.107 nan 8.280 nan 0.000 0.568 414 F N 0.339 120.249 119.950 -0.065 0.000 2.835 414 F HA 0.328 5.248 4.527 0.655 0.000 0.342 414 F C -0.773 174.867 175.800 -0.267 0.000 1.202 414 F CA -0.203 57.653 58.000 -0.240 0.000 1.240 414 F CB 0.737 39.631 39.000 -0.177 0.000 1.005 414 F HN -0.123 nan 8.300 nan 0.000 0.507 415 L N 0.909 122.084 121.223 -0.080 0.000 2.438 415 L HA 0.387 5.111 4.340 0.641 0.000 0.270 415 L C -0.615 176.212 176.870 -0.072 0.000 0.972 415 L CA -1.104 53.714 54.840 -0.037 0.000 0.831 415 L CB 2.057 44.139 42.059 0.038 0.000 1.273 415 L HN 0.133 nan 8.230 nan 0.000 0.405 416 N N 0.411 119.072 118.700 -0.063 0.000 2.415 416 N HA 0.047 5.171 4.740 0.641 0.000 0.248 416 N C 0.030 175.522 175.510 -0.029 0.000 1.271 416 N CA -0.567 52.450 53.050 -0.055 0.000 0.913 416 N CB 0.545 39.005 38.487 -0.045 0.000 1.129 416 N HN 0.481 nan 8.380 nan 0.000 0.444 417 E N -1.094 119.086 120.200 -0.033 0.000 2.428 417 E HA -0.097 4.637 4.350 0.641 0.000 0.199 417 E C -0.028 176.568 176.600 -0.007 0.000 1.172 417 E CA 0.339 56.725 56.400 -0.022 0.000 0.941 417 E CB -0.421 29.262 29.700 -0.029 0.000 1.001 417 E HN 0.602 nan 8.360 nan 0.000 0.501 418 N N -1.134 117.567 118.700 0.002 0.000 2.118 418 N HA 0.059 5.183 4.740 0.641 0.000 0.226 418 N C 0.955 176.483 175.510 0.030 0.000 1.305 418 N CA 0.671 53.728 53.050 0.011 0.000 0.890 418 N CB 0.864 39.354 38.487 0.004 0.000 1.118 418 N HN 0.081 nan 8.380 nan 0.000 0.511 419 G N 0.408 109.235 108.800 0.044 0.000 2.205 419 G HA2 -0.269 4.075 3.960 0.641 0.000 0.261 419 G HA3 -0.269 4.075 3.960 0.641 0.000 0.261 419 G C 0.077 175.040 174.900 0.105 0.000 0.980 419 G CA 0.374 45.522 45.100 0.080 0.000 0.632 419 G HN 0.343 nan 8.290 nan 0.000 0.533 420 K N 0.171 120.620 120.400 0.082 0.000 2.202 420 K HA 0.458 5.162 4.320 0.641 0.000 0.264 420 K C 0.180 176.860 176.600 0.133 0.000 1.010 420 K CA -1.044 55.308 56.287 0.108 0.000 0.940 420 K CB 0.309 32.854 32.500 0.074 0.000 0.983 420 K HN 0.146 nan 8.250 nan 0.000 0.475 421 F N 2.866 122.844 119.950 0.047 0.000 2.602 421 F HA -0.017 4.882 4.527 0.620 0.000 0.385 421 F C 0.543 176.372 175.800 0.049 0.000 1.063 421 F CA 0.471 58.494 58.000 0.039 0.000 1.233 421 F CB 0.362 39.370 39.000 0.015 0.000 1.067 421 F HN 0.320 nan 8.300 nan 0.000 0.564 422 K N 7.473 127.437 120.400 -0.727 0.000 2.266 422 K HA 0.116 4.820 4.320 0.641 0.000 0.274 422 K C -0.997 175.088 176.600 -0.858 0.000 1.090 422 K CA -0.666 55.255 56.287 -0.610 0.000 0.925 422 K CB 0.160 32.470 32.500 -0.317 0.000 1.225 422 K HN 0.695 nan 8.250 nan 0.000 0.458 423 Y N 2.581 122.446 120.300 -0.724 0.000 2.702 423 Y HA -0.013 4.918 4.550 0.634 0.000 0.336 423 Y C -0.168 175.696 175.900 -0.060 0.000 1.235 423 Y CA 1.059 58.992 58.100 -0.277 0.000 1.492 423 Y CB 0.843 39.303 38.460 -0.000 0.000 1.308 423 Y HN 0.481 nan 8.280 nan 0.000 0.589 424 S N 3.907 119.243 115.700 -0.607 0.000 2.594 424 S HA 0.171 5.025 4.470 0.641 0.000 0.296 424 S C -0.002 174.431 174.600 -0.278 0.000 1.124 424 S CA -0.787 57.260 58.200 -0.256 0.000 1.011 424 S CB 1.133 64.408 63.200 0.124 0.000 1.016 424 S HN 0.835 nan 8.310 nan 0.000 0.485 425 D N 2.471 122.897 120.400 0.044 0.000 2.371 425 D HA 0.066 5.091 4.640 0.641 0.000 0.221 425 D C 0.560 176.996 176.300 0.226 0.000 0.986 425 D CA 1.006 55.129 54.000 0.205 0.000 0.899 425 D CB 0.062 41.037 40.800 0.291 0.000 0.902 425 D HN 0.714 nan 8.370 nan 0.000 0.530 426 Y N -1.260 119.062 120.300 0.036 0.000 2.482 426 Y HA 0.132 5.061 4.550 0.633 0.000 0.270 426 Y C 0.324 176.451 175.900 0.379 0.000 1.152 426 Y CA -0.470 57.707 58.100 0.129 0.000 1.292 426 Y CB 0.162 38.583 38.460 -0.065 0.000 1.070 426 Y HN -0.086 nan 8.280 nan 0.000 0.528 427 F N 2.719 122.894 119.950 0.375 0.000 2.619 427 F HA 0.225 5.234 4.527 0.804 0.000 0.350 427 F C 0.173 176.130 175.800 0.262 0.000 1.259 427 F CA -0.356 57.846 58.000 0.337 0.000 1.204 427 F CB -0.090 39.116 39.000 0.343 0.000 1.556 427 F HN -0.244 nan 8.300 nan 0.000 0.650 428 K N 7.083 127.462 120.400 -0.036 0.000 3.174 428 K HA 0.217 4.921 4.320 0.641 0.000 0.207 428 K C -2.135 174.331 176.600 -0.223 0.000 1.190 428 K CA -1.158 55.077 56.287 -0.087 0.000 1.054 428 K CB 0.528 33.059 32.500 0.051 0.000 1.154 428 K HN 0.354 nan 8.250 nan 0.000 0.495 429 P HA 0.015 nan 4.420 nan 0.000 0.245 429 P C 0.361 177.318 177.300 -0.571 0.000 1.206 429 P CA 0.354 63.140 63.100 -0.523 0.000 0.781 429 P CB 0.061 31.325 31.700 -0.726 0.000 0.994 430 F N -0.487 119.336 119.950 -0.211 0.000 2.647 430 F HA 0.289 4.754 4.527 -0.103 0.000 0.300 430 F C 1.521 177.276 175.800 -0.075 0.000 1.106 430 F CA -0.008 57.922 58.000 -0.116 0.000 1.313 430 F CB -0.297 38.652 39.000 -0.085 0.000 1.007 430 F HN -0.118 nan 8.300 nan 0.000 0.536 431 S N -0.001 115.725 115.700 0.043 0.000 3.245 431 S HA -0.251 4.603 4.470 0.641 0.000 0.631 431 S C 0.050 174.699 174.600 0.081 0.000 2.821 431 S CA 1.041 59.262 58.200 0.035 0.000 3.266 431 S CB -1.048 62.172 63.200 0.033 0.000 0.314 431 S HN 0.589 nan 8.310 nan 0.000 1.621 432 T N -0.436 114.161 114.554 0.073 0.000 2.827 432 T HA 0.635 5.369 4.350 0.641 0.000 0.328 432 T C -0.057 174.700 174.700 0.095 0.000 1.598 432 T CA 1.186 63.339 62.100 0.087 0.000 1.043 432 T CB 0.500 69.417 68.868 0.082 0.000 1.447 432 T HN 2.735 nan 8.240 nan 0.000 0.491 433 G N 2.617 111.481 108.800 0.107 0.000 2.396 433 G HA2 -0.041 4.303 3.960 0.641 0.000 0.254 433 G HA3 -0.041 4.303 3.960 0.641 0.000 0.254 433 G C 0.445 175.441 174.900 0.159 0.000 1.248 433 G CA 0.232 45.408 45.100 0.127 0.000 1.033 433 G HN 0.842 nan 8.290 nan 0.000 0.502 434 K N 0.055 120.572 120.400 0.196 0.000 2.173 434 K HA -0.132 4.573 4.320 0.641 0.000 0.207 434 K C 2.079 178.890 176.600 0.352 0.000 1.046 434 K CA 1.722 58.164 56.287 0.259 0.000 0.929 434 K CB -0.075 32.609 32.500 0.307 0.000 0.720 434 K HN 0.443 nan 8.250 nan 0.000 0.453 435 R N 0.671 121.336 120.500 0.276 0.000 2.509 435 R HA 0.128 4.853 4.340 0.641 0.000 0.300 435 R C 0.070 176.469 176.300 0.165 0.000 0.985 435 R CA -0.220 56.011 56.100 0.218 0.000 1.092 435 R CB 0.641 30.920 30.300 -0.035 0.000 1.237 435 R HN -0.089 nan 8.270 nan 0.000 0.546 436 V N 2.065 122.073 119.914 0.156 0.000 2.839 436 V HA -0.220 4.284 4.120 0.641 0.000 0.296 436 V C 0.831 176.984 176.094 0.098 0.000 1.239 436 V CA 0.149 62.520 62.300 0.119 0.000 1.349 436 V CB 0.056 31.937 31.823 0.096 0.000 0.852 436 V HN 0.560 nan 8.190 nan 0.000 0.504 437 C N 6.667 126.031 119.300 0.106 0.000 2.211 437 C HA 0.178 5.022 4.460 0.641 0.000 0.393 437 C C 1.796 176.810 174.990 0.040 0.000 1.531 437 C CA 0.172 59.248 59.018 0.096 0.000 1.465 437 C CB -1.040 26.845 27.740 0.242 0.000 2.534 437 C HN 1.217 nan 8.230 nan 0.000 0.592 438 A N 4.304 127.137 122.820 0.021 0.000 2.167 438 A HA 0.221 4.925 4.320 0.641 0.000 0.214 438 A C 1.945 179.513 177.584 -0.026 0.000 1.151 438 A CA 1.342 53.379 52.037 -0.001 0.000 0.735 438 A CB -0.358 18.642 19.000 0.001 0.000 0.802 438 A HN 1.348 nan 8.150 nan 0.000 0.467 439 G N -0.953 107.836 108.800 -0.019 0.000 3.159 439 G HA2 0.173 4.518 3.960 0.641 0.000 0.232 439 G HA3 0.173 4.518 3.960 0.641 0.000 0.232 439 G C 0.937 175.799 174.900 -0.064 0.000 1.116 439 G CA 0.693 45.781 45.100 -0.020 0.000 0.767 439 G HN 0.587 nan 8.290 nan 0.000 0.547 440 E N 0.793 120.880 120.200 -0.188 0.000 2.082 440 E HA -0.214 4.521 4.350 0.641 0.000 0.215 440 E C 2.496 178.864 176.600 -0.387 0.000 1.048 440 E CA 2.019 58.069 56.400 -0.584 0.000 0.869 440 E CB -0.646 28.659 29.700 -0.659 0.000 0.773 440 E HN 0.237 nan 8.360 nan 0.000 0.466 441 G N 0.755 109.430 108.800 -0.209 0.000 2.440 441 G HA2 -0.279 4.065 3.960 0.641 0.000 0.218 441 G HA3 -0.279 4.065 3.960 0.641 0.000 0.218 441 G C 1.495 176.366 174.900 -0.048 0.000 1.154 441 G CA 1.039 46.071 45.100 -0.114 0.000 0.767 441 G HN 0.329 nan 8.290 nan 0.000 0.552 442 L N 1.461 122.671 121.223 -0.023 0.000 1.961 442 L HA 0.165 4.889 4.340 0.641 0.000 0.210 442 L C 3.120 180.028 176.870 0.064 0.000 1.072 442 L CA 2.466 57.324 54.840 0.030 0.000 0.749 442 L CB -1.153 40.927 42.059 0.035 0.000 0.889 442 L HN 0.255 nan 8.230 nan 0.000 0.432 443 A N -0.196 122.670 122.820 0.077 0.000 1.909 443 A HA -0.365 4.340 4.320 0.641 0.000 0.221 443 A C 2.476 180.159 177.584 0.166 0.000 1.223 443 A CA 2.737 54.867 52.037 0.155 0.000 0.658 443 A CB -0.888 18.280 19.000 0.280 0.000 0.831 443 A HN 0.586 nan 8.150 nan 0.000 0.462 444 R N -1.778 118.784 120.500 0.103 0.000 2.120 444 R HA -0.029 4.696 4.340 0.641 0.000 0.234 444 R C 2.344 178.705 176.300 0.101 0.000 1.123 444 R CA 1.524 57.683 56.100 0.099 0.000 0.975 444 R CB -0.283 30.018 30.300 0.001 0.000 0.866 444 R HN 0.741 nan 8.270 nan 0.000 0.446 445 M N 0.317 119.972 119.600 0.091 0.000 2.236 445 M HA -0.124 4.741 4.480 0.641 0.000 0.266 445 M C 1.577 177.992 176.300 0.191 0.000 1.070 445 M CA 1.610 56.986 55.300 0.128 0.000 1.137 445 M CB 0.178 32.831 32.600 0.089 0.000 1.378 445 M HN 0.056 nan 8.290 nan 0.000 0.426 446 E N 0.455 120.752 120.200 0.162 0.000 2.023 446 E HA -0.224 4.510 4.350 0.641 0.000 0.196 446 E C 1.907 178.611 176.600 0.174 0.000 1.003 446 E CA 1.904 58.404 56.400 0.168 0.000 0.809 446 E CB -0.288 29.505 29.700 0.154 0.000 0.755 446 E HN 0.510 nan 8.360 nan 0.000 0.449 447 L N -0.058 121.271 121.223 0.177 0.000 2.042 447 L HA -0.199 4.525 4.340 0.641 0.000 0.210 447 L C 2.385 179.356 176.870 0.167 0.000 1.076 447 L CA 1.040 55.978 54.840 0.165 0.000 0.749 447 L CB -0.480 41.677 42.059 0.163 0.000 0.893 447 L HN 0.166 nan 8.230 nan 0.000 0.432 448 F N 0.660 120.643 119.950 0.056 0.000 2.060 448 F HA -0.162 4.748 4.527 0.639 0.000 0.295 448 F C 2.251 178.093 175.800 0.069 0.000 1.120 448 F CA 1.488 59.514 58.000 0.043 0.000 1.205 448 F CB -0.229 38.780 39.000 0.014 0.000 0.986 448 F HN -0.184 nan 8.300 nan 0.000 0.470 449 L N -0.451 120.862 121.223 0.150 0.000 2.046 449 L HA -0.235 4.489 4.340 0.641 0.000 0.208 449 L C 2.362 179.241 176.870 0.014 0.000 1.077 449 L CA 0.629 55.507 54.840 0.063 0.000 0.747 449 L CB -0.755 41.422 42.059 0.196 0.000 0.896 449 L HN 0.237 nan 8.230 nan 0.000 0.432 450 L N -0.957 120.310 121.223 0.074 0.000 2.044 450 L HA -0.167 4.557 4.340 0.641 0.000 0.205 450 L C 2.337 179.249 176.870 0.070 0.000 1.075 450 L CA 1.400 56.301 54.840 0.102 0.000 0.747 450 L CB -1.111 41.031 42.059 0.138 0.000 0.903 450 L HN 0.135 nan 8.230 nan 0.000 0.435 451 L N -0.662 120.578 121.223 0.029 0.000 2.013 451 L HA -0.275 4.450 4.340 0.641 0.000 0.212 451 L C 2.655 179.506 176.870 -0.032 0.000 1.073 451 L CA 1.680 56.527 54.840 0.012 0.000 0.753 451 L CB -1.046 41.009 42.059 -0.008 0.000 0.890 451 L HN 0.318 nan 8.230 nan 0.000 0.432 452 C N -1.010 118.188 119.300 -0.169 0.000 2.398 452 C HA -0.221 4.623 4.460 0.641 0.000 0.276 452 C C 2.970 177.949 174.990 -0.019 0.000 1.222 452 C CA 0.863 59.770 59.018 -0.185 0.000 1.746 452 C CB -1.486 26.017 27.740 -0.395 0.000 2.039 452 C HN 0.727 nan 8.230 nan 0.000 0.470 453 A N 0.146 122.996 122.820 0.050 0.000 1.877 453 A HA -0.143 4.561 4.320 0.641 0.000 0.216 453 A C 1.977 179.737 177.584 0.293 0.000 1.186 453 A CA 1.819 53.965 52.037 0.183 0.000 0.620 453 A CB -0.659 18.461 19.000 0.201 0.000 0.822 453 A HN 0.585 nan 8.150 nan 0.000 0.443 454 I N -0.365 120.355 120.570 0.250 0.000 2.118 454 I HA -0.319 4.236 4.170 0.641 0.000 0.241 454 I C 2.317 178.655 176.117 0.368 0.000 1.070 454 I CA 1.649 63.140 61.300 0.318 0.000 1.327 454 I CB -0.321 37.806 38.000 0.213 0.000 1.034 454 I HN 0.291 nan 8.210 nan 0.000 0.405 455 L N -0.392 120.975 121.223 0.240 0.000 2.240 455 L HA -0.134 4.590 4.340 0.641 0.000 0.211 455 L C 2.552 179.606 176.870 0.307 0.000 1.106 455 L CA 0.667 55.680 54.840 0.288 0.000 0.793 455 L CB -0.560 41.557 42.059 0.097 0.000 0.927 455 L HN 0.326 nan 8.230 nan 0.000 0.446 456 Q N -0.231 119.640 119.800 0.119 0.000 2.135 456 Q HA -0.233 4.492 4.340 0.641 0.000 0.204 456 Q C 1.830 177.692 176.000 -0.229 0.000 0.981 456 Q CA 1.571 57.321 55.803 -0.088 0.000 0.856 456 Q CB 0.122 28.701 28.738 -0.265 0.000 0.902 456 Q HN 0.590 nan 8.270 nan 0.000 0.425 457 H N -2.488 116.589 119.070 0.013 0.000 2.750 457 H HA 0.204 5.144 4.556 0.640 0.000 0.263 457 H C -0.364 174.644 175.328 -0.534 0.000 0.964 457 H CA 0.310 56.189 56.048 -0.282 0.000 1.205 457 H CB 0.646 30.193 29.762 -0.359 0.000 1.454 457 H HN 0.060 nan 8.280 nan 0.000 0.503 458 F N 0.270 120.322 119.950 0.171 0.000 2.626 458 F HA 0.313 5.223 4.527 0.640 0.000 0.311 458 F C 0.065 175.946 175.800 0.135 0.000 1.088 458 F CA -1.055 57.024 58.000 0.132 0.000 0.949 458 F CB 1.441 40.535 39.000 0.156 0.000 1.322 458 F HN -0.225 nan 8.300 nan 0.000 0.461 459 N N 1.642 120.519 118.700 0.296 0.000 2.430 459 N HA 0.553 5.678 4.740 0.641 0.000 0.298 459 N C -1.258 174.402 175.510 0.249 0.000 1.130 459 N CA -0.675 52.537 53.050 0.269 0.000 0.894 459 N CB 2.123 40.697 38.487 0.145 0.000 1.209 459 N HN 0.374 nan 8.380 nan 0.000 0.503 460 L N 1.004 122.352 121.223 0.209 0.000 2.349 460 L HA 0.361 5.085 4.340 0.641 0.000 0.275 460 L C 0.611 177.536 176.870 0.091 0.000 1.115 460 L CA -0.048 54.872 54.840 0.132 0.000 0.820 460 L CB 0.426 42.538 42.059 0.088 0.000 1.135 460 L HN 0.347 nan 8.230 nan 0.000 0.445 461 K N 5.148 125.588 120.400 0.067 0.000 2.545 461 K HA 0.484 5.188 4.320 0.641 0.000 0.252 461 K C -2.701 173.903 176.600 0.006 0.000 0.948 461 K CA -1.531 54.781 56.287 0.041 0.000 0.827 461 K CB 2.625 35.162 32.500 0.061 0.000 1.128 461 K HN 0.229 nan 8.250 nan 0.000 0.429 462 P HA 0.252 nan 4.420 nan 0.000 0.284 462 P C -0.058 177.228 177.300 -0.024 0.000 1.287 462 P CA -0.602 62.474 63.100 -0.040 0.000 0.824 462 P CB 1.033 32.684 31.700 -0.082 0.000 1.180 463 L N -0.388 120.822 121.223 -0.021 0.000 2.818 463 L HA 0.277 5.001 4.340 0.641 0.000 0.243 463 L C 0.439 177.298 176.870 -0.018 0.000 1.185 463 L CA -0.233 54.599 54.840 -0.013 0.000 0.988 463 L CB -0.089 41.966 42.059 -0.007 0.000 1.292 463 L HN 0.143 nan 8.230 nan 0.000 0.519 464 V N -5.784 114.111 119.914 -0.032 0.000 3.206 464 V HA 0.461 4.966 4.120 0.641 0.000 0.305 464 V C -0.899 175.167 176.094 -0.047 0.000 1.257 464 V CA -1.069 61.210 62.300 -0.035 0.000 1.057 464 V CB 2.366 34.165 31.823 -0.040 0.000 1.075 464 V HN -0.092 nan 8.190 nan 0.000 0.443 465 D N 1.604 121.978 120.400 -0.045 0.000 2.390 465 D HA 0.279 5.303 4.640 0.641 0.000 0.249 465 D C -1.667 174.586 176.300 -0.078 0.000 1.144 465 D CA -1.320 52.650 54.000 -0.050 0.000 0.880 465 D CB 2.070 42.847 40.800 -0.037 0.000 1.182 465 D HN 0.319 nan 8.370 nan 0.000 0.451 466 P HA -0.228 nan 4.420 nan 0.000 0.220 466 P C 1.221 178.423 177.300 -0.163 0.000 1.155 466 P CA 1.645 64.657 63.100 -0.146 0.000 0.880 466 P CB 0.168 31.793 31.700 -0.125 0.000 0.790 467 K N -0.727 119.609 120.400 -0.106 0.000 2.218 467 K HA -0.182 4.522 4.320 0.641 0.000 0.205 467 K C 0.920 177.476 176.600 -0.073 0.000 1.046 467 K CA 1.505 57.743 56.287 -0.081 0.000 0.933 467 K CB -0.308 32.166 32.500 -0.043 0.000 0.728 467 K HN 0.120 nan 8.250 nan 0.000 0.454 468 D N 0.246 120.603 120.400 -0.073 0.000 2.349 468 D HA 0.069 5.093 4.640 0.641 0.000 0.214 468 D C 0.188 176.450 176.300 -0.064 0.000 1.063 468 D CA 0.168 54.135 54.000 -0.055 0.000 0.847 468 D CB 0.272 41.046 40.800 -0.043 0.000 0.933 468 D HN 0.211 nan 8.370 nan 0.000 0.513 469 I N 1.779 122.291 120.570 -0.098 0.000 2.436 469 I HA -0.012 4.543 4.170 0.641 0.000 0.289 469 I C 0.555 176.634 176.117 -0.063 0.000 1.083 469 I CA -0.250 60.987 61.300 -0.105 0.000 1.372 469 I CB 0.415 38.310 38.000 -0.175 0.000 1.408 469 I HN -0.322 nan 8.210 nan 0.000 0.516 470 D N 6.268 126.649 120.400 -0.031 0.000 2.343 470 D HA 0.097 5.121 4.640 0.641 0.000 0.255 470 D C 0.431 176.755 176.300 0.041 0.000 1.187 470 D CA -0.136 53.870 54.000 0.011 0.000 0.875 470 D CB 1.402 42.207 40.800 0.009 0.000 1.136 470 D HN 0.287 nan 8.370 nan 0.000 0.469 471 L N 2.415 123.713 121.223 0.126 0.000 2.554 471 L HA 0.135 4.859 4.340 0.641 0.000 0.225 471 L C 0.609 177.695 176.870 0.361 0.000 1.104 471 L CA 0.419 55.422 54.840 0.272 0.000 0.866 471 L CB -0.484 41.787 42.059 0.354 0.000 1.047 471 L HN 0.224 nan 8.230 nan 0.000 0.468 472 S N 2.082 117.906 115.700 0.207 0.000 2.549 472 S HA 0.133 4.987 4.470 0.641 0.000 0.286 472 S C -2.248 172.426 174.600 0.123 0.000 1.314 472 S CA -0.848 57.437 58.200 0.142 0.000 1.062 472 S CB -0.048 63.189 63.200 0.061 0.000 0.865 472 S HN 0.113 nan 8.310 nan 0.000 0.498 473 P HA 0.051 nan 4.420 nan 0.000 0.264 473 P C 0.918 178.171 177.300 -0.078 0.000 1.193 473 P CA -0.100 63.035 63.100 0.058 0.000 0.763 473 P CB 0.221 31.958 31.700 0.062 0.000 0.810 474 I N 0.238 120.713 120.570 -0.158 0.000 2.439 474 I HA -0.005 4.549 4.170 0.641 0.000 0.251 474 I C 0.633 176.399 176.117 -0.584 0.000 1.139 474 I CA 1.112 62.219 61.300 -0.322 0.000 1.438 474 I CB -0.554 37.253 38.000 -0.322 0.000 1.085 474 I HN 0.261 nan 8.210 nan 0.000 0.427 475 H N 2.061 121.033 119.070 -0.163 0.000 2.667 475 H HA 0.630 5.570 4.556 0.639 0.000 0.353 475 H C -0.966 174.259 175.328 -0.172 0.000 1.072 475 H CA -0.826 55.100 56.048 -0.204 0.000 1.214 475 H CB 2.489 32.037 29.762 -0.357 0.000 1.600 475 H HN 0.084 nan 8.280 nan 0.000 0.527 476 I N 1.865 122.423 120.570 -0.020 0.000 2.468 476 I HA 0.475 5.029 4.170 0.641 0.000 0.284 476 I C 0.536 176.633 176.117 -0.034 0.000 1.038 476 I CA -0.365 60.905 61.300 -0.050 0.000 1.083 476 I CB 1.893 39.852 38.000 -0.069 0.000 1.223 476 I HN 0.753 nan 8.210 nan 0.000 0.443 477 G N 3.905 112.697 108.800 -0.014 0.000 3.450 477 G HA2 0.019 4.363 3.960 0.641 0.000 0.147 477 G HA3 0.019 4.363 3.960 0.641 0.000 0.147 477 G C 0.218 175.192 174.900 0.125 0.000 1.269 477 G CA 0.033 45.158 45.100 0.041 0.000 1.388 477 G HN 0.341 nan 8.290 nan 0.000 0.731 478 F N 2.584 122.556 119.950 0.037 0.000 2.075 478 F HA 0.324 5.242 4.527 0.653 0.000 0.297 478 F C 1.504 177.415 175.800 0.185 0.000 1.113 478 F CA 1.860 59.944 58.000 0.140 0.000 1.218 478 F CB -0.300 38.840 39.000 0.232 0.000 0.984 478 F HN 0.416 nan 8.300 nan 0.000 0.472 479 G N -1.818 107.037 108.800 0.092 0.000 2.788 479 G HA2 0.428 4.772 3.960 0.641 0.000 0.293 479 G HA3 0.428 4.772 3.960 0.641 0.000 0.293 479 G C -1.709 173.083 174.900 -0.180 0.000 1.305 479 G CA -0.479 44.566 45.100 -0.091 0.000 1.005 479 G HN 0.151 nan 8.290 nan 0.000 0.496 480 C N 1.254 120.482 119.300 -0.119 0.000 2.239 480 C HA 0.479 5.323 4.460 0.641 0.000 0.325 480 C C -0.191 174.770 174.990 -0.048 0.000 1.231 480 C CA -0.826 58.156 59.018 -0.060 0.000 1.652 480 C CB -0.937 26.810 27.740 0.013 0.000 2.284 480 C HN 0.371 nan 8.230 nan 0.000 0.499 481 I N 7.024 127.507 120.570 -0.145 0.000 2.325 481 I HA 0.326 4.880 4.170 0.641 0.000 0.291 481 I C -1.787 174.226 176.117 -0.173 0.000 1.019 481 I CA -3.211 57.984 61.300 -0.175 0.000 1.302 481 I CB 0.574 38.457 38.000 -0.194 0.000 1.401 481 I HN 0.333 nan 8.210 nan 0.000 0.485 482 P HA 0.321 nan 4.420 nan 0.000 0.276 482 P C -2.688 174.415 177.300 -0.329 0.000 1.244 482 P CA -1.748 60.892 63.100 -0.765 0.000 0.801 482 P CB -0.246 30.645 31.700 -1.348 0.000 1.006 483 P HA 0.105 nan 4.420 nan 0.000 0.266 483 P C 0.043 177.339 177.300 -0.007 0.000 1.193 483 P CA 0.407 63.456 63.100 -0.086 0.000 0.770 483 P CB 0.315 31.988 31.700 -0.046 0.000 0.836 484 R N 2.280 122.769 120.500 -0.018 0.000 2.340 484 R HA 0.393 5.117 4.340 0.641 0.000 0.300 484 R C -0.210 176.094 176.300 0.005 0.000 1.069 484 R CA 0.024 56.079 56.100 -0.075 0.000 0.984 484 R CB 0.194 30.445 30.300 -0.081 0.000 1.003 484 R HN 0.590 nan 8.270 nan 0.000 0.459 485 Y N -0.937 119.285 120.300 -0.130 0.000 2.655 485 Y HA 0.543 5.476 4.550 0.639 0.000 0.336 485 Y C -1.319 174.488 175.900 -0.154 0.000 1.154 485 Y CA -1.511 56.512 58.100 -0.127 0.000 1.055 485 Y CB 1.255 39.637 38.460 -0.130 0.000 1.295 485 Y HN 0.242 nan 8.280 nan 0.000 0.465 486 K N 2.495 122.892 120.400 -0.006 0.000 2.267 486 K HA 0.758 5.462 4.320 0.641 0.000 0.246 486 K C -1.444 175.139 176.600 -0.028 0.000 0.954 486 K CA -0.990 55.215 56.287 -0.137 0.000 0.824 486 K CB 2.485 34.909 32.500 -0.126 0.000 1.167 486 K HN 0.720 nan 8.250 nan 0.000 0.431 487 L N -2.117 118.945 121.223 -0.268 0.000 2.502 487 L HA 0.654 5.378 4.340 0.641 0.000 0.253 487 L C -1.318 175.390 176.870 -0.271 0.000 1.070 487 L CA -1.015 53.703 54.840 -0.203 0.000 0.871 487 L CB 0.509 42.522 42.059 -0.077 0.000 1.487 487 L HN 0.749 nan 8.230 nan 0.000 0.408 488 C N 0.808 120.084 119.300 -0.040 0.000 2.456 488 C HA 0.858 5.703 4.460 0.641 0.000 0.325 488 C C 0.236 175.330 174.990 0.173 0.000 1.217 488 C CA -0.676 58.416 59.018 0.123 0.000 1.687 488 C CB 1.286 29.093 27.740 0.112 0.000 2.270 488 C HN 0.735 nan 8.230 nan 0.000 0.499 489 V N 1.694 121.766 119.914 0.264 0.000 2.417 489 V HA 0.659 5.163 4.120 0.641 0.000 0.291 489 V C -0.702 175.588 176.094 0.326 0.000 1.024 489 V CA -0.327 62.098 62.300 0.209 0.000 0.861 489 V CB 1.228 32.987 31.823 -0.106 0.000 0.985 489 V HN 0.679 nan 8.190 nan 0.000 0.436 490 I N 6.641 127.440 120.570 0.382 0.000 2.359 490 I HA 0.450 5.004 4.170 0.641 0.000 0.284 490 I C -2.240 174.048 176.117 0.284 0.000 1.018 490 I CA -2.311 59.166 61.300 0.294 0.000 1.173 490 I CB 1.526 39.622 38.000 0.161 0.000 1.326 490 I HN 0.471 nan 8.210 nan 0.000 0.462 491 P HA 0.026 nan 4.420 nan 0.000 0.264 491 P C 0.399 177.610 177.300 -0.149 0.000 1.173 491 P CA 0.149 63.146 63.100 -0.172 0.000 0.761 491 P CB 0.962 32.606 31.700 -0.094 0.000 0.794 492 R N 0.418 120.776 120.500 -0.237 0.000 2.308 492 R HA 0.142 4.866 4.340 0.641 0.000 0.202 492 R C 0.717 176.947 176.300 -0.118 0.000 0.898 492 R CA 0.315 56.323 56.100 -0.154 0.000 1.046 492 R CB 0.332 30.526 30.300 -0.176 0.000 1.026 492 R HN 0.629 nan 8.270 nan 0.000 0.512 493 S N 0.000 115.631 115.700 -0.115 0.000 2.498 493 S HA 0.000 4.854 4.470 0.641 0.000 0.327 493 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 493 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517