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 1lo6_1_A DATA FIRST_RESID 16 DATA SEQUENCE LVHGGPcDKT SHPYQAALYT SXGHLLcGGV LIHPLWVLTA AHcKKPNLQV DATA SEQUENCE FLXGKHNLRQ RESSQEQSSV VRAVIHPDYD AASHDQDIML LRLARPAKLS DATA SEQUENCE ELIQPLPLER XDcSAXNTTS cHILGWGKTA DGXXDFPDTI QcAYIHLVSR DATA SEQUENCE EEcEHAYPGQ ITQNMLcAGD YGKDSCQGDS GGPLVcGDXX XXHLRGLVSW DATA SEQUENCE GNIPGSKEKP GVYTNVcRYT NWIQKTIQ 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.784 176.870 -0.144 0.000 1.165 16 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 16 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 17 V N 1.361 121.170 119.914 -0.174 0.000 2.532 17 V HA 0.632 4.751 4.120 -0.000 0.000 0.295 17 V C 0.371 176.248 176.094 -0.361 0.000 1.041 17 V CA 0.036 62.107 62.300 -0.381 0.000 0.926 17 V CB 1.307 32.805 31.823 -0.541 0.000 0.992 17 V HN 1.014 nan 8.190 nan 0.000 0.457 18 H N 0.849 119.903 119.070 -0.026 0.000 3.022 18 H HA -0.142 4.414 4.556 -0.000 0.000 0.258 18 H C 0.714 176.015 175.328 -0.045 0.000 1.212 18 H CA 0.983 57.010 56.048 -0.035 0.000 1.126 18 H CB -1.552 28.212 29.762 0.003 0.000 1.267 18 H HN 1.206 nan 8.280 nan 0.000 0.345 19 G N -0.794 108.007 108.800 0.001 0.000 2.782 19 G HA2 0.697 4.657 3.960 -0.000 0.000 0.201 19 G HA3 0.697 4.657 3.960 -0.000 0.000 0.201 19 G C 0.407 175.295 174.900 -0.020 0.000 1.374 19 G CA -0.008 45.090 45.100 -0.003 0.000 1.039 19 G HN 0.542 nan 8.290 nan 0.000 0.576 20 G N -1.338 107.449 108.800 -0.023 0.000 2.682 20 G HA2 0.663 4.622 3.960 -0.000 0.000 0.290 20 G HA3 0.663 4.622 3.960 -0.000 0.000 0.290 20 G C -3.169 171.714 174.900 -0.028 0.000 1.425 20 G CA -0.945 44.144 45.100 -0.019 0.000 0.807 20 G HN 0.490 nan 8.290 nan 0.000 0.482 21 P HA 0.242 nan 4.420 nan 0.000 0.268 21 P C 0.325 177.643 177.300 0.031 0.000 1.204 21 P CA -0.094 62.997 63.100 -0.014 0.000 0.768 21 P CB 0.672 32.387 31.700 0.025 0.000 0.842 22 c N 3.000 121.614 118.600 0.023 0.000 2.649 22 c HA 0.156 4.726 4.570 -0.000 0.000 0.377 22 c C 0.973 175.203 174.090 0.233 0.000 1.321 22 c CA -0.241 56.156 56.329 0.113 0.000 2.368 22 c CB -0.558 42.023 42.510 0.118 0.000 2.597 22 c HN 0.570 nan 8.230 nan 0.000 0.678 23 D N 1.026 121.527 120.400 0.169 0.000 2.372 23 D HA 0.237 4.876 4.640 -0.000 0.000 0.243 23 D C 0.997 177.347 176.300 0.083 0.000 1.121 23 D CA 0.141 54.201 54.000 0.099 0.000 0.898 23 D CB 0.735 41.560 40.800 0.041 0.000 1.202 23 D HN 0.695 nan 8.370 nan 0.000 0.428 24 K N 0.698 121.027 120.400 -0.118 0.000 2.211 24 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 24 K C 1.656 178.055 176.600 -0.336 0.000 1.047 24 K CA 1.909 57.962 56.287 -0.389 0.000 0.935 24 K CB -0.961 31.249 32.500 -0.483 0.000 0.728 24 K HN 0.652 nan 8.250 nan 0.000 0.452 25 T N -2.144 112.271 114.554 -0.232 0.000 3.145 25 T HA 0.109 4.459 4.350 -0.000 0.000 0.255 25 T C 1.573 176.136 174.700 -0.228 0.000 1.039 25 T CA 0.674 62.631 62.100 -0.238 0.000 0.928 25 T CB 0.115 68.903 68.868 -0.133 0.000 1.029 25 T HN 0.434 nan 8.240 nan 0.000 0.554 26 S N 1.421 116.995 115.700 -0.211 0.000 2.575 26 S HA 0.052 4.522 4.470 -0.000 0.000 0.215 26 S C 0.645 175.184 174.600 -0.101 0.000 0.966 26 S CA -0.157 57.997 58.200 -0.076 0.000 0.911 26 S CB -0.777 62.451 63.200 0.047 0.000 0.780 26 S HN 0.901 nan 8.310 nan 0.000 0.514 27 H N -1.581 117.360 119.070 -0.215 0.000 2.825 27 H HA 0.475 5.031 4.556 -0.000 0.000 0.226 27 H C -2.413 172.561 175.328 -0.589 0.000 1.414 27 H CA -1.476 54.222 56.048 -0.584 0.000 1.198 27 H CB -0.104 29.433 29.762 -0.374 0.000 2.013 27 H HN 0.106 nan 8.280 nan 0.000 0.530 28 P HA -0.192 nan 4.420 nan 0.000 0.225 28 P C 0.389 177.634 177.300 -0.092 0.000 1.148 28 P CA 0.970 63.941 63.100 -0.215 0.000 0.779 28 P CB -0.081 31.561 31.700 -0.097 0.000 0.780 29 Y N -1.420 118.946 120.300 0.110 0.000 2.482 29 Y HA 0.401 4.951 4.550 -0.000 0.000 0.270 29 Y C 1.158 177.144 175.900 0.143 0.000 1.152 29 Y CA -1.175 56.990 58.100 0.108 0.000 1.292 29 Y CB -1.362 37.144 38.460 0.078 0.000 1.070 29 Y HN -0.143 nan 8.280 nan 0.000 0.528 30 Q N 2.423 122.245 119.800 0.036 0.000 2.296 30 Q HA 0.559 4.899 4.340 -0.000 0.000 0.262 30 Q C -0.709 175.464 176.000 0.289 0.000 0.981 30 Q CA -0.010 55.903 55.803 0.183 0.000 0.905 30 Q CB 0.947 29.702 28.738 0.028 0.000 1.186 30 Q HN 0.470 nan 8.270 nan 0.000 0.399 31 A N 3.025 126.031 122.820 0.311 0.000 2.337 31 A HA 0.883 5.203 4.320 -0.000 0.000 0.331 31 A C -1.129 176.698 177.584 0.405 0.000 1.137 31 A CA -0.253 51.971 52.037 0.312 0.000 0.807 31 A CB 1.429 20.561 19.000 0.220 0.000 1.250 31 A HN 0.849 nan 8.150 nan 0.000 0.468 32 A N 1.227 124.259 122.820 0.354 0.000 2.318 32 A HA 0.671 4.991 4.320 -0.000 0.000 0.324 32 A C -1.184 176.609 177.584 0.349 0.000 1.170 32 A CA -0.367 51.846 52.037 0.293 0.000 0.810 32 A CB 0.414 19.417 19.000 0.005 0.000 1.198 32 A HN 0.663 nan 8.150 nan 0.000 0.484 33 L N 2.742 124.119 121.223 0.256 0.000 2.296 33 L HA 0.544 4.884 4.340 -0.000 0.000 0.286 33 L C -0.911 176.087 176.870 0.214 0.000 1.023 33 L CA -0.070 54.904 54.840 0.224 0.000 0.812 33 L CB 0.713 42.838 42.059 0.110 0.000 1.223 33 L HN 0.643 nan 8.230 nan 0.000 0.421 34 Y N 1.006 121.370 120.300 0.107 0.000 2.509 34 Y HA 0.746 5.296 4.550 -0.000 0.000 0.341 34 Y C 0.418 176.357 175.900 0.064 0.000 1.038 34 Y CA -0.724 57.434 58.100 0.098 0.000 1.089 34 Y CB 2.495 41.078 38.460 0.205 0.000 1.241 34 Y HN 0.495 nan 8.280 nan 0.000 0.468 35 T N 1.454 116.113 114.554 0.175 0.000 2.993 35 T HA 0.596 4.946 4.350 -0.000 0.000 0.312 35 T C -0.959 173.818 174.700 0.128 0.000 1.115 35 T CA -0.226 61.946 62.100 0.120 0.000 1.027 35 T CB 0.456 69.362 68.868 0.063 0.000 1.116 35 T HN 0.841 nan 8.240 nan 0.000 0.464 39 H N -0.260 118.856 119.070 0.077 0.000 2.690 39 H HA 0.418 4.973 4.556 -0.000 0.000 0.368 39 H C -0.655 174.264 175.328 -0.680 0.000 1.150 39 H CA -0.701 55.222 56.048 -0.208 0.000 1.174 39 H CB 2.882 32.519 29.762 -0.209 0.000 1.684 39 H HN 0.147 nan 8.280 nan 0.000 0.538 40 L N 2.392 123.001 121.223 -1.023 0.000 2.453 40 L HA -0.053 4.287 4.340 -0.000 0.000 0.272 40 L C 0.482 177.075 176.870 -0.461 0.000 1.182 40 L CA 0.100 54.261 54.840 -1.132 0.000 0.858 40 L CB 0.295 41.838 42.059 -0.861 0.000 1.120 40 L HN 0.547 nan 8.230 nan 0.000 0.474 41 L N 4.568 125.621 121.223 -0.284 0.000 2.547 41 L HA 0.401 4.741 4.340 -0.000 0.000 0.218 41 L C -0.111 176.740 176.870 -0.032 0.000 1.048 41 L CA 0.650 55.421 54.840 -0.115 0.000 0.859 41 L CB 0.677 42.703 42.059 -0.055 0.000 1.128 41 L HN 0.722 nan 8.230 nan 0.000 0.483 42 c N -1.812 116.782 118.600 -0.010 0.000 3.320 42 c HA 0.749 5.319 4.570 -0.000 0.000 0.335 42 c C 0.433 174.596 174.090 0.121 0.000 1.430 42 c CA -0.696 55.663 56.329 0.050 0.000 1.271 42 c CB 0.960 43.470 42.510 -0.000 0.000 1.609 42 c HN 0.466 nan 8.230 nan 0.000 0.457 43 G N -0.444 108.443 108.800 0.146 0.000 2.552 43 G HA2 0.805 4.765 3.960 -0.000 0.000 0.318 43 G HA3 0.805 4.765 3.960 -0.000 0.000 0.318 43 G C -0.370 174.622 174.900 0.154 0.000 1.240 43 G CA 0.172 45.401 45.100 0.214 0.000 1.002 43 G HN 1.439 nan 8.290 nan 0.000 0.493 44 G N -2.401 106.509 108.800 0.183 0.000 2.559 44 G HA2 0.657 4.617 3.960 -0.000 0.000 0.291 44 G HA3 0.657 4.617 3.960 -0.000 0.000 0.291 44 G C -1.429 173.583 174.900 0.185 0.000 1.424 44 G CA 0.172 45.363 45.100 0.152 0.000 0.786 44 G HN 1.687 nan 8.290 nan 0.000 0.485 45 V N -1.469 118.547 119.914 0.171 0.000 2.525 45 V HA 0.776 4.896 4.120 -0.000 0.000 0.299 45 V C -0.460 175.749 176.094 0.191 0.000 1.034 45 V CA -1.134 61.287 62.300 0.202 0.000 0.863 45 V CB 1.244 33.154 31.823 0.143 0.000 0.999 45 V HN 0.939 nan 8.190 nan 0.000 0.423 46 L N 6.413 127.768 121.223 0.219 0.000 2.418 46 L HA 0.474 4.814 4.340 -0.000 0.000 0.274 46 L C 0.720 177.699 176.870 0.181 0.000 1.135 46 L CA 0.651 55.608 54.840 0.195 0.000 0.870 46 L CB 0.705 42.874 42.059 0.184 0.000 1.154 46 L HN 0.863 nan 8.230 nan 0.000 0.462 47 I N 1.402 122.087 120.570 0.191 0.000 4.240 47 I HA 0.392 4.562 4.170 -0.000 0.000 0.331 47 I C -0.126 176.127 176.117 0.227 0.000 1.381 47 I CA -0.230 61.168 61.300 0.162 0.000 1.136 47 I CB 0.090 38.164 38.000 0.124 0.000 1.137 47 I HN 0.620 nan 8.210 nan 0.000 0.411 48 H N 0.955 120.112 119.070 0.144 0.000 3.081 48 H HA 0.248 4.804 4.556 -0.000 0.000 0.322 48 H C -2.811 172.607 175.328 0.151 0.000 1.266 48 H CA -0.732 55.410 56.048 0.156 0.000 1.279 48 H CB 2.023 31.922 29.762 0.228 0.000 1.954 48 H HN -0.310 nan 8.280 nan 0.000 0.530 49 P HA -0.067 nan 4.420 nan 0.000 0.218 49 P C 1.275 178.681 177.300 0.176 0.000 1.146 49 P CA 1.305 64.439 63.100 0.056 0.000 0.820 49 P CB 0.303 31.956 31.700 -0.079 0.000 0.778 50 L N -4.844 116.635 121.223 0.428 0.000 2.693 50 L HA 0.186 4.526 4.340 -0.000 0.000 0.235 50 L C -0.044 176.630 176.870 -0.327 0.000 1.127 50 L CA -0.185 54.643 54.840 -0.020 0.000 0.914 50 L CB 0.064 42.030 42.059 -0.154 0.000 1.193 50 L HN -0.033 nan 8.230 nan 0.000 0.502 51 W N -1.044 120.320 121.300 0.107 0.000 2.998 51 W HA 0.554 5.214 4.660 -0.000 0.000 0.335 51 W C -0.985 175.567 176.519 0.055 0.000 1.110 51 W CA -0.595 56.766 57.345 0.027 0.000 1.230 51 W CB 1.584 31.012 29.460 -0.053 0.000 1.405 51 W HN -0.502 nan 8.180 nan 0.000 0.493 52 V N 4.543 124.618 119.914 0.269 0.000 2.448 52 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 52 V C -0.699 175.512 176.094 0.196 0.000 1.025 52 V CA -0.986 61.432 62.300 0.196 0.000 0.859 52 V CB 1.451 33.351 31.823 0.129 0.000 0.988 52 V HN 0.401 nan 8.190 nan 0.000 0.431 53 L N 4.946 126.268 121.223 0.164 0.000 2.325 53 L HA 0.852 5.192 4.340 -0.000 0.000 0.279 53 L C 0.088 177.020 176.870 0.103 0.000 1.054 53 L CA 1.069 55.990 54.840 0.134 0.000 0.804 53 L CB 1.824 43.953 42.059 0.118 0.000 1.200 53 L HN 0.863 nan 8.230 nan 0.000 0.436 54 T N 2.617 117.214 114.554 0.072 0.000 2.648 54 T HA 0.762 5.112 4.350 -0.000 0.000 0.304 54 T C -1.398 173.275 174.700 -0.044 0.000 1.312 54 T CA -0.045 62.068 62.100 0.021 0.000 1.023 54 T CB 0.862 69.739 68.868 0.016 0.000 1.612 54 T HN 0.859 nan 8.240 nan 0.000 0.487 55 A N 0.548 123.289 122.820 -0.133 0.000 2.316 55 A HA 0.721 5.041 4.320 -0.000 0.000 0.284 55 A C 1.533 178.935 177.584 -0.304 0.000 1.115 55 A CA 0.311 52.210 52.037 -0.229 0.000 0.812 55 A CB 0.206 18.981 19.000 -0.375 0.000 1.064 55 A HN 1.271 nan 8.150 nan 0.000 0.489 56 A N 1.030 123.617 122.820 -0.389 0.000 2.019 56 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 56 A C 1.670 178.992 177.584 -0.436 0.000 1.164 56 A CA 1.675 53.378 52.037 -0.558 0.000 0.644 56 A CB -0.937 17.337 19.000 -1.209 0.000 0.805 56 A HN 1.059 nan 8.150 nan 0.000 0.449 57 H N -2.331 116.566 119.070 -0.289 0.000 2.563 57 H HA 0.035 4.591 4.556 -0.000 0.000 0.272 57 H C 1.096 176.426 175.328 0.003 0.000 1.005 57 H CA 1.024 57.059 56.048 -0.021 0.000 1.171 57 H CB -0.647 29.198 29.762 0.139 0.000 1.351 57 H HN 0.402 nan 8.280 nan 0.000 0.602 58 c N 1.244 119.705 118.600 -0.231 0.000 2.697 58 c HA 0.143 4.713 4.570 -0.000 0.000 0.267 58 c C 1.181 175.247 174.090 -0.041 0.000 1.278 58 c CA -0.599 55.649 56.329 -0.135 0.000 1.708 58 c CB -0.832 41.573 42.510 -0.175 0.000 1.860 58 c HN 0.281 nan 8.230 nan 0.000 0.589 59 K N 2.832 123.216 120.400 -0.025 0.000 2.416 59 K HA 0.168 4.488 4.320 -0.000 0.000 0.283 59 K C -0.234 176.384 176.600 0.030 0.000 1.037 59 K CA 1.208 57.499 56.287 0.007 0.000 0.995 59 K CB 0.277 32.788 32.500 0.018 0.000 0.938 59 K HN 0.272 nan 8.250 nan 0.000 0.475 60 K N 3.614 124.029 120.400 0.027 0.000 2.556 60 K HA 0.472 4.792 4.320 -0.000 0.000 0.274 60 K C -2.600 174.016 176.600 0.026 0.000 0.966 60 K CA -1.715 54.590 56.287 0.030 0.000 0.865 60 K CB 1.677 34.195 32.500 0.030 0.000 1.444 60 K HN 0.430 nan 8.250 nan 0.000 0.433 61 P HA 0.260 nan 4.420 nan 0.000 0.277 61 P C -0.867 176.443 177.300 0.018 0.000 1.240 61 P CA -0.133 62.978 63.100 0.019 0.000 0.798 61 P CB 0.246 31.957 31.700 0.018 0.000 0.979 62 N N -0.909 117.796 118.700 0.009 0.000 2.758 62 N HA -0.159 4.580 4.740 -0.000 0.000 0.248 62 N C -0.350 175.167 175.510 0.012 0.000 1.076 62 N CA -0.080 52.973 53.050 0.005 0.000 0.696 62 N CB -1.732 36.762 38.487 0.011 0.000 0.979 62 N HN 0.412 nan 8.380 nan 0.000 0.550 63 L N 0.531 121.758 121.223 0.008 0.000 2.456 63 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 63 L C 0.685 177.546 176.870 -0.014 0.000 1.189 63 L CA 0.355 55.206 54.840 0.018 0.000 0.846 63 L CB 0.431 42.498 42.059 0.014 0.000 1.111 63 L HN 0.193 nan 8.230 nan 0.000 0.475 64 Q N 2.965 122.768 119.800 0.005 0.000 2.333 64 Q HA 0.475 4.814 4.340 -0.000 0.000 0.267 64 Q C -0.915 174.972 176.000 -0.188 0.000 1.012 64 Q CA -0.584 55.137 55.803 -0.138 0.000 0.824 64 Q CB 2.536 31.211 28.738 -0.105 0.000 1.290 64 Q HN 0.303 nan 8.270 nan 0.000 0.449 65 V N 3.606 123.303 119.914 -0.362 0.000 2.417 65 V HA 0.509 4.629 4.120 -0.000 0.000 0.291 65 V C -0.751 175.044 176.094 -0.500 0.000 1.024 65 V CA -0.523 61.629 62.300 -0.246 0.000 0.861 65 V CB 0.818 32.571 31.823 -0.118 0.000 0.985 65 V HN 0.560 nan 8.190 nan 0.000 0.436 66 F N 5.091 125.040 119.950 -0.002 0.000 2.467 66 F HA 0.668 5.195 4.527 -0.000 0.000 0.336 66 F C 0.090 175.913 175.800 0.038 0.000 1.123 66 F CA -0.421 57.556 58.000 -0.039 0.000 0.964 66 F CB 1.481 40.394 39.000 -0.145 0.000 1.136 66 F HN 0.211 nan 8.300 nan 0.000 0.447 70 K N 0.147 120.734 120.400 0.311 0.000 2.098 70 K HA 0.619 4.939 4.320 -0.000 0.000 0.261 70 K C 0.232 177.203 176.600 0.619 0.000 0.987 70 K CA -0.526 55.963 56.287 0.336 0.000 0.916 70 K CB 2.153 34.747 32.500 0.156 0.000 1.039 70 K HN 0.348 nan 8.250 nan 0.000 0.455 71 H N -0.167 119.163 119.070 0.433 0.000 1.855 71 H HA 0.157 4.713 4.556 -0.000 0.000 0.178 71 H C -0.453 175.140 175.328 0.442 0.000 0.923 71 H CA 0.105 56.421 56.048 0.446 0.000 0.993 71 H CB 0.547 30.507 29.762 0.330 0.000 1.078 71 H HN 0.463 nan 8.280 nan 0.000 0.349 72 N N 1.509 120.388 118.700 0.299 0.000 2.446 72 N HA 0.116 4.856 4.740 -0.000 0.000 0.265 72 N C 0.448 176.007 175.510 0.082 0.000 0.975 72 N CA -0.135 53.019 53.050 0.174 0.000 0.928 72 N CB 1.191 39.786 38.487 0.181 0.000 1.160 72 N HN 0.457 nan 8.380 nan 0.000 0.495 73 L N 2.413 123.636 121.223 -0.000 0.000 2.456 73 L HA 0.035 4.375 4.340 -0.000 0.000 0.224 73 L C 1.876 178.683 176.870 -0.105 0.000 1.148 73 L CA 0.673 55.417 54.840 -0.160 0.000 0.825 73 L CB -0.059 41.841 42.059 -0.265 0.000 0.937 73 L HN 0.430 nan 8.230 nan 0.000 0.450 74 R N 0.130 120.610 120.500 -0.034 0.000 2.466 74 R HA 0.139 4.479 4.340 -0.000 0.000 0.279 74 R C 0.171 176.459 176.300 -0.019 0.000 0.976 74 R CA -0.015 56.067 56.100 -0.030 0.000 1.081 74 R CB 0.398 30.697 30.300 -0.002 0.000 1.215 74 R HN 0.223 nan 8.270 nan 0.000 0.546 75 Q N 0.552 120.343 119.800 -0.015 0.000 2.305 75 Q HA 0.214 4.554 4.340 -0.000 0.000 0.271 75 Q C -1.394 174.596 176.000 -0.016 0.000 1.046 75 Q CA -0.929 54.874 55.803 -0.000 0.000 0.798 75 Q CB 1.827 30.588 28.738 0.039 0.000 1.286 75 Q HN 0.112 nan 8.270 nan 0.000 0.435 76 R N 2.926 123.412 120.500 -0.024 0.000 2.401 76 R HA 0.125 4.464 4.340 -0.000 0.000 0.299 76 R C -0.956 175.343 176.300 -0.002 0.000 1.064 76 R CA 0.428 56.511 56.100 -0.030 0.000 1.000 76 R CB 0.603 30.884 30.300 -0.031 0.000 0.973 76 R HN 0.578 nan 8.270 nan 0.000 0.438 77 E N 1.884 122.088 120.200 0.007 0.000 2.183 77 E HA 0.078 4.428 4.350 -0.000 0.000 0.271 77 E C 0.621 177.234 176.600 0.022 0.000 0.919 77 E CA -0.418 55.999 56.400 0.028 0.000 0.781 77 E CB 1.923 31.660 29.700 0.063 0.000 1.140 77 E HN 0.800 nan 8.360 nan 0.000 0.402 78 S N 1.018 116.729 115.700 0.017 0.000 2.419 78 S HA -0.202 4.267 4.470 -0.000 0.000 0.235 78 S C 1.745 176.355 174.600 0.017 0.000 1.019 78 S CA 1.499 59.706 58.200 0.012 0.000 0.982 78 S CB -0.255 62.948 63.200 0.006 0.000 0.789 78 S HN 0.483 nan 8.310 nan 0.000 0.490 79 S N 1.306 117.022 115.700 0.026 0.000 2.528 79 S HA 0.047 4.517 4.470 -0.000 0.000 0.219 79 S C 0.891 175.521 174.600 0.051 0.000 0.985 79 S CA -0.419 57.800 58.200 0.032 0.000 0.914 79 S CB -0.730 62.488 63.200 0.030 0.000 0.776 79 S HN 0.846 nan 8.310 nan 0.000 0.526 80 Q N 1.161 120.996 119.800 0.060 0.000 2.364 80 Q HA 0.345 4.684 4.340 -0.000 0.000 0.267 80 Q C -0.790 175.256 176.000 0.077 0.000 0.999 80 Q CA 0.044 55.897 55.803 0.083 0.000 0.886 80 Q CB 0.398 29.179 28.738 0.072 0.000 1.243 80 Q HN 0.180 nan 8.270 nan 0.000 0.415 81 E N 1.996 122.254 120.200 0.096 0.000 2.292 81 E HA 0.199 4.549 4.350 -0.000 0.000 0.272 81 E C -1.524 175.097 176.600 0.035 0.000 0.881 81 E CA -0.613 55.819 56.400 0.054 0.000 0.754 81 E CB 2.419 32.134 29.700 0.026 0.000 1.201 81 E HN 0.718 nan 8.360 nan 0.000 0.425 82 Q N 1.039 120.811 119.800 -0.046 0.000 2.301 82 Q HA 0.624 4.964 4.340 -0.000 0.000 0.267 82 Q C -1.142 174.707 176.000 -0.251 0.000 1.035 82 Q CA -0.461 55.180 55.803 -0.270 0.000 0.856 82 Q CB 1.839 30.416 28.738 -0.268 0.000 1.337 82 Q HN 0.433 nan 8.270 nan 0.000 0.450 83 S N 0.901 116.395 115.700 -0.343 0.000 2.537 83 S HA 0.524 4.994 4.470 -0.000 0.000 0.270 83 S C -1.213 173.242 174.600 -0.241 0.000 1.142 83 S CA -0.526 57.537 58.200 -0.228 0.000 0.870 83 S CB 1.528 64.630 63.200 -0.163 0.000 1.112 83 S HN 0.731 nan 8.310 nan 0.000 0.466 84 S N 1.966 117.561 115.700 -0.176 0.000 2.672 84 S HA 0.779 5.249 4.470 -0.000 0.000 0.276 84 S C -0.438 174.081 174.600 -0.135 0.000 1.207 84 S CA -0.643 57.468 58.200 -0.148 0.000 1.002 84 S CB 1.146 64.278 63.200 -0.114 0.000 0.998 84 S HN 0.636 nan 8.310 nan 0.000 0.542 85 V N 2.025 121.872 119.914 -0.112 0.000 2.427 85 V HA 0.305 4.424 4.120 -0.000 0.000 0.286 85 V C 1.024 177.056 176.094 -0.103 0.000 1.034 85 V CA -0.406 61.828 62.300 -0.110 0.000 0.893 85 V CB 1.314 33.092 31.823 -0.075 0.000 0.982 85 V HN 0.944 nan 8.190 nan 0.000 0.452 86 V N 2.163 121.997 119.914 -0.133 0.000 3.565 86 V HA 0.442 4.562 4.120 -0.000 0.000 0.260 86 V C 0.641 176.680 176.094 -0.091 0.000 1.231 86 V CA 0.392 62.625 62.300 -0.111 0.000 1.100 86 V CB -0.248 31.498 31.823 -0.129 0.000 0.807 86 V HN 0.803 nan 8.190 nan 0.000 0.454 87 R N 0.242 120.679 120.500 -0.105 0.000 2.561 87 R HA 0.708 5.048 4.340 -0.000 0.000 0.266 87 R C -1.684 174.613 176.300 -0.005 0.000 1.091 87 R CA 0.188 56.260 56.100 -0.047 0.000 0.927 87 R CB 1.948 32.223 30.300 -0.042 0.000 1.240 87 R HN 0.342 nan 8.270 nan 0.000 0.449 88 A N 3.592 126.440 122.820 0.045 0.000 2.319 88 A HA 0.546 4.866 4.320 -0.000 0.000 0.310 88 A C -1.129 176.530 177.584 0.125 0.000 1.152 88 A CA -0.615 51.473 52.037 0.085 0.000 0.783 88 A CB 1.645 20.678 19.000 0.056 0.000 1.184 88 A HN 0.363 nan 8.150 nan 0.000 0.474 89 V N 5.098 125.123 119.914 0.185 0.000 2.294 89 V HA 0.261 4.381 4.120 -0.000 0.000 0.272 89 V C 0.046 176.311 176.094 0.286 0.000 1.027 89 V CA -0.117 62.310 62.300 0.211 0.000 0.823 89 V CB 0.319 32.250 31.823 0.179 0.000 1.030 89 V HN 0.763 nan 8.190 nan 0.000 0.457 90 I N 3.928 124.625 120.570 0.212 0.000 2.519 90 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 90 I C 0.877 177.106 176.117 0.186 0.000 1.047 90 I CA -0.495 60.903 61.300 0.164 0.000 1.381 90 I CB 0.585 38.644 38.000 0.098 0.000 1.417 90 I HN 0.586 nan 8.210 nan 0.000 0.540 91 H N 8.134 127.166 119.070 -0.063 0.000 3.034 91 H HA 0.012 4.568 4.556 -0.000 0.000 0.324 91 H C -1.794 173.493 175.328 -0.069 0.000 1.015 91 H CA -0.907 54.944 56.048 -0.329 0.000 1.429 91 H CB 1.307 30.660 29.762 -0.682 0.000 1.429 91 H HN 0.346 nan 8.280 nan 0.000 0.585 92 P HA -0.117 nan 4.420 nan 0.000 0.217 92 P C 0.342 177.718 177.300 0.127 0.000 1.148 92 P CA 1.340 64.427 63.100 -0.022 0.000 0.828 92 P CB 0.358 32.001 31.700 -0.094 0.000 0.783 93 D N -2.930 117.673 120.400 0.338 0.000 2.424 93 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 93 D C 0.188 176.580 176.300 0.153 0.000 1.150 93 D CA -0.387 53.741 54.000 0.214 0.000 0.831 93 D CB -0.348 40.560 40.800 0.181 0.000 0.981 93 D HN 0.176 nan 8.370 nan 0.000 0.500 94 Y N 2.557 122.897 120.300 0.068 0.000 2.712 94 Y HA 0.038 4.588 4.550 -0.000 0.000 0.333 94 Y C 0.022 175.914 175.900 -0.013 0.000 1.225 94 Y CA -0.039 58.059 58.100 -0.003 0.000 1.499 94 Y CB 0.458 38.926 38.460 0.014 0.000 1.288 94 Y HN -0.196 nan 8.280 nan 0.000 0.575 95 D N 4.999 125.007 120.400 -0.653 0.000 2.471 95 D HA 0.361 5.001 4.640 -0.000 0.000 0.245 95 D C 0.019 175.702 176.300 -1.027 0.000 1.116 95 D CA -0.030 53.559 54.000 -0.685 0.000 0.853 95 D CB 1.773 42.368 40.800 -0.342 0.000 1.123 95 D HN 0.807 nan 8.370 nan 0.000 0.540 96 A N 3.067 125.277 122.820 -1.016 0.000 2.168 96 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 96 A C 1.693 178.981 177.584 -0.494 0.000 1.152 96 A CA 1.376 53.025 52.037 -0.645 0.000 0.716 96 A CB 0.072 18.899 19.000 -0.288 0.000 0.794 96 A HN 0.570 nan 8.150 nan 0.000 0.465 97 A N 0.047 122.566 122.820 -0.501 0.000 1.862 97 A HA 0.078 4.398 4.320 -0.000 0.000 0.211 97 A C 2.388 179.527 177.584 -0.742 0.000 1.220 97 A CA 1.586 53.323 52.037 -0.500 0.000 0.616 97 A CB -0.770 18.033 19.000 -0.328 0.000 0.878 97 A HN 0.885 nan 8.150 nan 0.000 0.453 98 S N -2.286 113.060 115.700 -0.589 0.000 2.496 98 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 98 S C 0.771 175.030 174.600 -0.568 0.000 0.996 98 S CA 0.899 58.768 58.200 -0.552 0.000 0.927 98 S CB -0.442 62.581 63.200 -0.295 0.000 0.774 98 S HN 0.633 nan 8.310 nan 0.000 0.524 99 H N -0.435 118.437 119.070 -0.329 0.000 3.428 99 H HA -0.124 4.431 4.556 -0.000 0.000 0.204 99 H C -0.379 174.974 175.328 0.042 0.000 1.078 99 H CA 0.933 56.895 56.048 -0.142 0.000 1.183 99 H CB -2.268 27.269 29.762 -0.375 0.000 1.132 99 H HN 0.562 nan 8.280 nan 0.000 0.323 100 D N 1.805 122.223 120.400 0.031 0.000 2.455 100 D HA 0.085 4.725 4.640 -0.000 0.000 0.241 100 D C 0.637 177.011 176.300 0.122 0.000 1.138 100 D CA 0.686 54.732 54.000 0.077 0.000 0.877 100 D CB 0.504 41.301 40.800 -0.005 0.000 1.187 100 D HN 0.236 nan 8.370 nan 0.000 0.451 101 Q N 1.323 121.187 119.800 0.106 0.000 2.463 101 Q HA -0.237 4.102 4.340 -0.000 0.000 0.299 101 Q C -0.837 175.166 176.000 0.005 0.000 1.353 101 Q CA 0.525 56.306 55.803 -0.037 0.000 0.828 101 Q CB -1.579 27.009 28.738 -0.250 0.000 1.157 101 Q HN 0.550 nan 8.270 nan 0.000 0.436 102 D N 1.183 121.640 120.400 0.096 0.000 2.551 102 D HA 0.463 5.102 4.640 -0.000 0.000 0.223 102 D C -0.484 175.708 176.300 -0.181 0.000 1.144 102 D CA 0.092 54.111 54.000 0.031 0.000 1.025 102 D CB -0.170 40.785 40.800 0.259 0.000 1.085 102 D HN 0.460 nan 8.370 nan 0.000 0.506 103 I N 2.045 122.426 120.570 -0.315 0.000 2.752 103 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 103 I C -1.797 174.244 176.117 -0.125 0.000 1.219 103 I CA -0.881 60.258 61.300 -0.267 0.000 1.030 103 I CB 1.835 39.526 38.000 -0.515 0.000 1.259 103 I HN 0.143 nan 8.210 nan 0.000 0.423 104 M N 7.639 127.264 119.600 0.042 0.000 2.371 104 M HA 0.514 4.994 4.480 -0.000 0.000 0.287 104 M C -2.294 174.137 176.300 0.219 0.000 1.149 104 M CA -0.573 54.827 55.300 0.166 0.000 0.929 104 M CB 2.198 34.813 32.600 0.025 0.000 1.683 104 M HN 0.509 nan 8.290 nan 0.000 0.470 105 L N 5.133 126.514 121.223 0.264 0.000 2.307 105 L HA 0.600 4.940 4.340 -0.000 0.000 0.284 105 L C -1.279 175.781 176.870 0.318 0.000 1.023 105 L CA -0.689 54.296 54.840 0.241 0.000 0.810 105 L CB 1.824 43.906 42.059 0.038 0.000 1.231 105 L HN 0.667 nan 8.230 nan 0.000 0.423 106 L N 4.211 125.612 121.223 0.298 0.000 2.305 106 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 106 L C -0.067 176.772 176.870 -0.052 0.000 1.013 106 L CA -0.492 54.424 54.840 0.127 0.000 0.819 106 L CB 1.684 43.778 42.059 0.057 0.000 1.227 106 L HN 0.561 nan 8.230 nan 0.000 0.417 107 R N 3.955 124.222 120.500 -0.388 0.000 2.254 107 R HA 0.517 4.856 4.340 -0.000 0.000 0.318 107 R C -0.780 175.224 176.300 -0.494 0.000 1.031 107 R CA -0.551 54.979 56.100 -0.951 0.000 0.905 107 R CB 0.724 30.326 30.300 -1.164 0.000 1.050 107 R HN 0.593 nan 8.270 nan 0.000 0.456 108 L N 3.852 124.809 121.223 -0.443 0.000 2.418 108 L HA 0.223 4.563 4.340 -0.000 0.000 0.265 108 L C 1.612 178.341 176.870 -0.236 0.000 1.143 108 L CA -0.282 54.404 54.840 -0.258 0.000 0.809 108 L CB 1.214 43.165 42.059 -0.180 0.000 1.124 108 L HN 0.847 nan 8.230 nan 0.000 0.456 109 A N 2.068 124.786 122.820 -0.171 0.000 1.940 109 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 109 A C 1.302 178.814 177.584 -0.119 0.000 1.176 109 A CA 2.105 54.059 52.037 -0.137 0.000 0.631 109 A CB -0.386 18.547 19.000 -0.111 0.000 0.814 109 A HN 0.807 nan 8.150 nan 0.000 0.446 110 R N -0.452 119.982 120.500 -0.110 0.000 2.740 110 R HA 0.615 4.955 4.340 -0.000 0.000 0.273 110 R C -3.295 172.962 176.300 -0.071 0.000 0.998 110 R CA -1.438 54.613 56.100 -0.080 0.000 0.900 110 R CB -0.296 29.967 30.300 -0.062 0.000 1.223 110 R HN 0.234 nan 8.270 nan 0.000 0.466 111 P HA 0.315 nan 4.420 nan 0.000 0.268 111 P C -0.180 177.109 177.300 -0.018 0.000 1.205 111 P CA 0.192 63.281 63.100 -0.018 0.000 0.771 111 P CB 1.122 32.824 31.700 0.004 0.000 0.858 112 A N 4.192 127.009 122.820 -0.005 0.000 2.498 112 A HA 0.089 4.409 4.320 -0.000 0.000 0.239 112 A C 0.401 177.984 177.584 -0.002 0.000 1.068 112 A CA -0.067 51.970 52.037 -0.001 0.000 0.766 112 A CB -0.256 18.756 19.000 0.021 0.000 1.003 112 A HN 0.457 nan 8.150 nan 0.000 0.497 113 K N 2.468 122.867 120.400 -0.001 0.000 2.267 113 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 113 K C -0.700 175.903 176.600 0.005 0.000 1.078 113 K CA 0.039 56.325 56.287 -0.002 0.000 0.903 113 K CB 0.635 33.133 32.500 -0.003 0.000 1.111 113 K HN 0.594 nan 8.250 nan 0.000 0.475 114 L N 2.097 123.321 121.223 0.002 0.000 2.436 114 L HA 0.289 4.629 4.340 -0.000 0.000 0.265 114 L C 0.724 177.596 176.870 0.003 0.000 1.168 114 L CA -0.036 54.807 54.840 0.005 0.000 0.815 114 L CB 0.870 42.929 42.059 0.000 0.000 1.109 114 L HN 0.803 nan 8.230 nan 0.000 0.462 115 S N -0.729 114.973 115.700 0.003 0.000 2.694 115 S HA 0.098 4.568 4.470 -0.000 0.000 0.273 115 S C 0.311 174.906 174.600 -0.007 0.000 1.180 115 S CA -0.632 57.566 58.200 -0.003 0.000 0.864 115 S CB 1.253 64.452 63.200 -0.003 0.000 1.198 115 S HN 0.706 nan 8.310 nan 0.000 0.499 116 E N -0.301 119.889 120.200 -0.016 0.000 2.265 116 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 116 E C 0.966 177.538 176.600 -0.046 0.000 0.996 116 E CA 1.098 57.481 56.400 -0.028 0.000 0.832 116 E CB -0.276 29.403 29.700 -0.034 0.000 0.756 116 E HN 0.609 nan 8.360 nan 0.000 0.491 117 L N 0.602 121.801 121.223 -0.040 0.000 2.640 117 L HA 0.311 4.651 4.340 -0.000 0.000 0.230 117 L C 0.150 177.008 176.870 -0.020 0.000 1.123 117 L CA -0.061 54.745 54.840 -0.057 0.000 0.900 117 L CB 0.647 42.682 42.059 -0.041 0.000 1.146 117 L HN 0.053 nan 8.230 nan 0.000 0.484 118 I N 0.415 120.987 120.570 0.003 0.000 2.531 118 I HA 0.316 4.486 4.170 -0.000 0.000 0.283 118 I C -1.016 175.125 176.117 0.039 0.000 1.083 118 I CA -0.340 60.981 61.300 0.034 0.000 1.071 118 I CB 1.559 39.583 38.000 0.041 0.000 1.210 118 I HN -0.006 nan 8.210 nan 0.000 0.450 119 Q N 6.801 126.641 119.800 0.066 0.000 2.377 119 Q HA 0.496 4.836 4.340 -0.000 0.000 0.279 119 Q C -2.755 173.327 176.000 0.137 0.000 1.049 119 Q CA -1.597 54.255 55.803 0.081 0.000 0.825 119 Q CB 3.589 32.373 28.738 0.076 0.000 1.401 119 Q HN 0.240 nan 8.270 nan 0.000 0.404 120 P HA 0.301 nan 4.420 nan 0.000 0.276 120 P C -0.808 176.550 177.300 0.097 0.000 1.244 120 P CA -0.631 62.539 63.100 0.116 0.000 0.801 120 P CB 1.030 32.773 31.700 0.071 0.000 1.006 121 L N 3.803 125.059 121.223 0.056 0.000 2.322 121 L HA 0.559 4.898 4.340 -0.000 0.000 0.281 121 L C -2.439 174.374 176.870 -0.096 0.000 1.014 121 L CA -2.620 52.166 54.840 -0.090 0.000 0.815 121 L CB 1.376 43.238 42.059 -0.329 0.000 1.247 121 L HN 0.234 nan 8.230 nan 0.000 0.421 122 P HA 0.182 nan 4.420 nan 0.000 0.274 122 P C -0.995 176.277 177.300 -0.045 0.000 1.231 122 P CA -0.309 62.722 63.100 -0.115 0.000 0.790 122 P CB 0.842 32.404 31.700 -0.230 0.000 0.951 123 L N 0.869 122.132 121.223 0.067 0.000 2.375 123 L HA 0.322 4.661 4.340 -0.000 0.000 0.271 123 L C 0.950 177.941 176.870 0.201 0.000 1.107 123 L CA -0.716 54.191 54.840 0.112 0.000 0.806 123 L CB 0.236 42.352 42.059 0.095 0.000 1.146 123 L HN 0.342 nan 8.230 nan 0.000 0.447 124 E N 3.086 123.379 120.200 0.155 0.000 2.180 124 E HA 0.186 4.536 4.350 -0.000 0.000 0.283 124 E C -0.490 176.141 176.600 0.053 0.000 1.061 124 E CA 0.026 56.476 56.400 0.082 0.000 0.861 124 E CB 0.486 30.211 29.700 0.042 0.000 1.056 124 E HN 0.330 nan 8.360 nan 0.000 0.407 128 c N 1.883 120.477 118.600 -0.010 0.000 2.430 128 c HA -0.002 4.568 4.570 -0.000 0.000 0.288 128 c C 2.184 176.271 174.090 -0.006 0.000 1.448 128 c CA 1.134 57.460 56.329 -0.005 0.000 1.784 128 c CB -1.355 41.151 42.510 -0.007 0.000 1.776 128 c HN 0.674 nan 8.230 nan 0.000 0.547 129 S N 0.299 115.993 115.700 -0.011 0.000 2.556 129 S HA 0.446 4.916 4.470 -0.000 0.000 0.216 129 S C 0.858 175.450 174.600 -0.013 0.000 0.970 129 S CA 0.369 58.563 58.200 -0.009 0.000 0.912 129 S CB -0.196 62.999 63.200 -0.008 0.000 0.790 129 S HN 0.538 nan 8.310 nan 0.000 0.504 133 T N 1.383 115.940 114.554 0.006 0.000 2.848 133 T HA 0.065 4.414 4.350 -0.000 0.000 0.283 133 T C 1.486 176.202 174.700 0.027 0.000 0.919 133 T CA 0.323 62.434 62.100 0.019 0.000 1.071 133 T CB 0.514 69.394 68.868 0.019 0.000 0.912 133 T HN 0.226 nan 8.240 nan 0.000 0.570 134 T N -0.598 113.984 114.554 0.047 0.000 3.081 134 T HA 0.114 4.464 4.350 -0.000 0.000 0.255 134 T C 1.131 175.874 174.700 0.071 0.000 1.113 134 T CA -0.303 61.837 62.100 0.068 0.000 1.082 134 T CB 0.267 69.196 68.868 0.101 0.000 0.939 134 T HN 0.384 nan 8.240 nan 0.000 0.506 135 S N 0.621 116.348 115.700 0.045 0.000 2.430 135 S HA 0.558 5.028 4.470 -0.000 0.000 0.289 135 S C -0.254 174.341 174.600 -0.009 0.000 1.143 135 S CA -0.859 57.294 58.200 -0.079 0.000 1.067 135 S CB -0.690 62.496 63.200 -0.023 0.000 0.964 135 S HN 0.569 nan 8.310 nan 0.000 0.485 136 c N 4.511 123.092 118.600 -0.033 0.000 3.108 136 c HA 0.742 5.312 4.570 -0.000 0.000 0.321 136 c C -0.648 173.504 174.090 0.103 0.000 1.357 136 c CA -0.927 55.439 56.329 0.062 0.000 1.562 136 c CB 1.684 44.160 42.510 -0.058 0.000 2.003 136 c HN 0.988 nan 8.230 nan 0.000 0.460 137 H N 0.083 119.064 119.070 -0.148 0.000 2.821 137 H HA 0.831 5.387 4.556 -0.000 0.000 0.373 137 H C -1.391 173.803 175.328 -0.223 0.000 1.165 137 H CA -1.011 54.835 56.048 -0.337 0.000 1.154 137 H CB 1.129 30.426 29.762 -0.776 0.000 1.765 137 H HN 0.841 nan 8.280 nan 0.000 0.549 138 I N 0.389 120.787 120.570 -0.287 0.000 2.846 138 I HA 0.779 4.949 4.170 -0.000 0.000 0.307 138 I C -0.971 175.031 176.117 -0.191 0.000 1.053 138 I CA -1.392 59.770 61.300 -0.231 0.000 1.050 138 I CB 2.473 40.430 38.000 -0.072 0.000 1.239 138 I HN 0.629 nan 8.210 nan 0.000 0.439 139 L N 1.236 122.364 121.223 -0.158 0.000 2.582 139 L HA 1.092 5.432 4.340 -0.000 0.000 0.257 139 L C -0.479 176.261 176.870 -0.216 0.000 0.974 139 L CA -0.586 54.136 54.840 -0.197 0.000 0.851 139 L CB 1.744 43.676 42.059 -0.211 0.000 1.424 139 L HN 1.090 nan 8.230 nan 0.000 0.412 140 G N -0.564 108.026 108.800 -0.351 0.000 2.321 140 G HA2 0.241 4.201 3.960 -0.000 0.000 0.298 140 G HA3 0.241 4.201 3.960 -0.000 0.000 0.298 140 G C -1.710 172.998 174.900 -0.319 0.000 1.385 140 G CA -0.616 44.295 45.100 -0.314 0.000 0.856 140 G HN 0.731 nan 8.290 nan 0.000 0.584 141 W N 1.196 122.488 121.300 -0.014 0.000 3.223 141 W HA 0.388 5.048 4.660 -0.000 0.000 0.389 141 W C 1.119 177.705 176.519 0.111 0.000 1.118 141 W CA -0.089 57.265 57.345 0.014 0.000 1.902 141 W CB 0.753 30.219 29.460 0.010 0.000 1.094 141 W HN 0.816 nan 8.180 nan 0.000 0.666 142 G N 1.292 110.241 108.800 0.249 0.000 2.611 142 G HA2 0.049 4.009 3.960 -0.000 0.000 0.273 142 G HA3 0.049 4.009 3.960 -0.000 0.000 0.273 142 G C -0.159 174.713 174.900 -0.045 0.000 1.305 142 G CA -0.547 44.689 45.100 0.226 0.000 1.010 142 G HN -0.068 nan 8.290 nan 0.000 0.509 143 K N -0.231 119.945 120.400 -0.373 0.000 2.484 143 K HA 0.118 4.438 4.320 -0.000 0.000 0.280 143 K C 0.830 177.213 176.600 -0.362 0.000 1.013 143 K CA 0.292 56.141 56.287 -0.730 0.000 1.029 143 K CB 0.061 32.135 32.500 -0.711 0.000 0.902 143 K HN 0.598 nan 8.250 nan 0.000 0.481 144 T N 0.759 115.115 114.554 -0.331 0.000 2.884 144 T HA 0.361 4.711 4.350 -0.000 0.000 0.277 144 T C 1.381 175.939 174.700 -0.237 0.000 0.976 144 T CA -0.369 61.591 62.100 -0.232 0.000 0.956 144 T CB 1.391 70.162 68.868 -0.162 0.000 1.113 144 T HN 0.542 nan 8.240 nan 0.000 0.554 145 A N 0.982 123.651 122.820 -0.251 0.000 1.986 145 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 145 A C 1.812 179.328 177.584 -0.115 0.000 1.171 145 A CA 1.935 53.830 52.037 -0.237 0.000 0.640 145 A CB -1.204 17.653 19.000 -0.239 0.000 0.811 145 A HN 0.961 nan 8.150 nan 0.000 0.451 146 D N -1.611 118.730 120.400 -0.098 0.000 2.363 146 D HA 0.349 4.989 4.640 -0.000 0.000 0.226 146 D C 1.019 177.275 176.300 -0.073 0.000 1.020 146 D CA 0.897 54.861 54.000 -0.061 0.000 0.892 146 D CB -0.805 39.969 40.800 -0.042 0.000 0.900 146 D HN 1.012 nan 8.370 nan 0.000 0.531 151 F N 1.500 121.457 119.950 0.012 0.000 2.467 151 F HA 0.379 4.906 4.527 -0.000 0.000 0.336 151 F C -1.873 173.951 175.800 0.039 0.000 1.123 151 F CA -1.301 56.714 58.000 0.026 0.000 0.964 151 F CB 2.019 41.033 39.000 0.024 0.000 1.136 151 F HN -0.186 nan 8.300 nan 0.000 0.447 152 P HA 0.137 nan 4.420 nan 0.000 0.277 152 P C -0.419 177.001 177.300 0.201 0.000 1.240 152 P CA -0.213 62.971 63.100 0.140 0.000 0.798 152 P CB 1.776 33.521 31.700 0.075 0.000 0.979 153 D N -0.025 120.459 120.400 0.139 0.000 2.183 153 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 153 D C 0.364 176.783 176.300 0.199 0.000 0.962 153 D CA 1.406 55.486 54.000 0.133 0.000 0.849 153 D CB -0.160 40.684 40.800 0.074 0.000 0.978 153 D HN 0.349 nan 8.370 nan 0.000 0.488 154 T N 1.659 116.277 114.554 0.107 0.000 2.806 154 T HA 0.281 4.631 4.350 -0.000 0.000 0.290 154 T C 0.585 175.194 174.700 -0.152 0.000 0.966 154 T CA -0.509 61.569 62.100 -0.037 0.000 1.060 154 T CB 1.696 70.515 68.868 -0.082 0.000 0.927 154 T HN -0.013 nan 8.240 nan 0.000 0.485 155 I N 3.411 123.701 120.570 -0.467 0.000 2.815 155 I HA 0.001 4.171 4.170 -0.000 0.000 0.291 155 I C 0.125 175.920 176.117 -0.536 0.000 1.209 155 I CA 0.069 60.785 61.300 -0.972 0.000 1.431 155 I CB 0.412 37.469 38.000 -1.573 0.000 1.351 155 I HN 0.443 nan 8.210 nan 0.000 0.585 156 Q N 6.432 125.968 119.800 -0.439 0.000 2.266 156 Q HA 0.450 4.789 4.340 -0.000 0.000 0.261 156 Q C -1.115 174.751 176.000 -0.223 0.000 0.985 156 Q CA -0.465 55.192 55.803 -0.244 0.000 0.873 156 Q CB 2.118 30.754 28.738 -0.169 0.000 1.306 156 Q HN 0.670 nan 8.270 nan 0.000 0.447 157 c N 0.725 119.245 118.600 -0.134 0.000 2.802 157 c HA 0.979 5.548 4.570 -0.000 0.000 0.307 157 c C -0.642 173.393 174.090 -0.092 0.000 1.222 157 c CA -0.352 55.911 56.329 -0.110 0.000 1.580 157 c CB 1.723 44.195 42.510 -0.062 0.000 2.119 157 c HN 0.902 nan 8.230 nan 0.000 0.479 158 A N 1.647 124.381 122.820 -0.143 0.000 2.594 158 A HA 0.744 5.064 4.320 -0.000 0.000 0.296 158 A C -2.053 175.417 177.584 -0.190 0.000 1.061 158 A CA -0.424 51.564 52.037 -0.081 0.000 0.689 158 A CB 0.654 19.656 19.000 0.002 0.000 1.280 158 A HN 0.733 nan 8.150 nan 0.000 0.406 159 Y N 1.342 121.676 120.300 0.056 0.000 2.342 159 Y HA 0.676 5.225 4.550 -0.000 0.000 0.334 159 Y C 0.710 176.590 175.900 -0.033 0.000 1.067 159 Y CA -0.074 58.032 58.100 0.010 0.000 1.128 159 Y CB 1.444 39.888 38.460 -0.027 0.000 1.200 159 Y HN 0.758 nan 8.280 nan 0.000 0.464 160 I N -1.369 119.201 120.570 -0.000 0.000 3.343 160 I HA 0.712 4.882 4.170 -0.000 0.000 0.315 160 I C -1.471 174.500 176.117 -0.243 0.000 1.153 160 I CA -1.244 60.039 61.300 -0.027 0.000 0.952 160 I CB 2.768 40.786 38.000 0.030 0.000 1.287 160 I HN 0.440 nan 8.210 nan 0.000 0.472 161 H N 0.974 120.071 119.070 0.046 0.000 2.622 161 H HA 0.627 5.183 4.556 -0.000 0.000 0.363 161 H C -0.823 174.505 175.328 -0.001 0.000 1.151 161 H CA -0.649 55.415 56.048 0.026 0.000 1.184 161 H CB 1.955 31.734 29.762 0.028 0.000 1.643 161 H HN 0.427 nan 8.280 nan 0.000 0.531 162 L N 1.919 123.198 121.223 0.094 0.000 2.461 162 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 162 L C -0.273 176.638 176.870 0.069 0.000 1.197 162 L CA -0.283 54.583 54.840 0.043 0.000 0.836 162 L CB 0.321 42.392 42.059 0.020 0.000 1.105 162 L HN 0.266 nan 8.230 nan 0.000 0.477 163 V N 1.150 121.096 119.914 0.054 0.000 2.628 163 V HA 0.255 4.375 4.120 -0.000 0.000 0.306 163 V C 0.228 176.348 176.094 0.043 0.000 1.045 163 V CA -0.736 61.594 62.300 0.049 0.000 0.905 163 V CB 2.038 33.895 31.823 0.058 0.000 0.997 163 V HN 0.957 nan 8.190 nan 0.000 0.436 164 S N 4.267 119.986 115.700 0.032 0.000 2.573 164 S HA 0.106 4.576 4.470 -0.000 0.000 0.277 164 S C 1.148 175.775 174.600 0.045 0.000 1.346 164 S CA 0.064 58.282 58.200 0.031 0.000 1.034 164 S CB 0.540 63.752 63.200 0.019 0.000 0.879 164 S HN 0.763 nan 8.310 nan 0.000 0.528 165 R N 0.816 121.344 120.500 0.047 0.000 2.127 165 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 165 R C 1.584 177.927 176.300 0.071 0.000 1.134 165 R CA 1.802 57.939 56.100 0.061 0.000 0.975 165 R CB -0.342 29.989 30.300 0.052 0.000 0.865 165 R HN 0.794 nan 8.270 nan 0.000 0.447 166 E N 0.613 120.847 120.200 0.058 0.000 2.051 166 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 166 E C 1.776 178.429 176.600 0.087 0.000 0.991 166 E CA 1.636 58.076 56.400 0.066 0.000 0.799 166 E CB -0.065 29.661 29.700 0.044 0.000 0.748 166 E HN 0.468 nan 8.360 nan 0.000 0.449 167 E N -0.272 119.963 120.200 0.058 0.000 2.106 167 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 167 E C 2.155 178.816 176.600 0.101 0.000 0.984 167 E CA 0.875 57.304 56.400 0.048 0.000 0.806 167 E CB -0.251 29.449 29.700 0.000 0.000 0.750 167 E HN 0.269 nan 8.360 nan 0.000 0.458 168 c N 1.635 120.301 118.600 0.109 0.000 2.413 168 c HA -0.160 4.410 4.570 -0.000 0.000 0.277 168 c C 2.426 176.642 174.090 0.210 0.000 1.228 168 c CA 1.249 57.674 56.329 0.160 0.000 1.731 168 c CB -0.739 41.852 42.510 0.136 0.000 2.042 168 c HN 0.427 nan 8.230 nan 0.000 0.468 169 E N -1.102 119.201 120.200 0.172 0.000 2.110 169 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 169 E C 2.125 178.817 176.600 0.153 0.000 0.988 169 E CA 1.275 57.776 56.400 0.168 0.000 0.804 169 E CB -0.501 29.272 29.700 0.123 0.000 0.745 169 E HN 0.754 nan 8.360 nan 0.000 0.458 170 H N 0.678 119.778 119.070 0.050 0.000 2.387 170 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 170 H C 1.932 177.246 175.328 -0.023 0.000 1.090 170 H CA 1.633 57.690 56.048 0.015 0.000 1.332 170 H CB 0.137 29.899 29.762 -0.000 0.000 1.386 170 H HN 0.169 nan 8.280 nan 0.000 0.516 171 A N 0.007 122.890 122.820 0.105 0.000 1.968 171 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 171 A C 0.263 177.638 177.584 -0.349 0.000 1.169 171 A CA 0.845 52.783 52.037 -0.164 0.000 0.638 171 A CB -0.296 18.508 19.000 -0.326 0.000 0.812 171 A HN 0.410 nan 8.150 nan 0.000 0.446 172 Y N 0.234 120.591 120.300 0.094 0.000 2.584 172 Y HA 0.289 4.839 4.550 -0.000 0.000 0.358 172 Y C -2.541 173.421 175.900 0.103 0.000 1.028 172 Y CA -3.298 54.882 58.100 0.134 0.000 1.148 172 Y CB 0.486 39.088 38.460 0.236 0.000 1.126 172 Y HN 0.141 nan 8.280 nan 0.000 0.658 173 P HA 0.008 nan 4.420 nan 0.000 0.261 173 P C 1.009 178.369 177.300 0.100 0.000 1.183 173 P CA 1.469 64.617 63.100 0.081 0.000 0.761 173 P CB 1.004 32.701 31.700 -0.005 0.000 0.785 174 G N 3.535 112.390 108.800 0.091 0.000 2.168 174 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 174 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 174 G C 0.633 175.585 174.900 0.086 0.000 0.997 174 G CA 0.397 45.540 45.100 0.071 0.000 0.708 174 G HN 0.598 nan 8.290 nan 0.000 0.520 175 Q N -1.114 118.777 119.800 0.151 0.000 2.214 175 Q HA 0.344 4.684 4.340 -0.000 0.000 0.229 175 Q C 0.626 176.763 176.000 0.229 0.000 0.835 175 Q CA -0.158 55.742 55.803 0.163 0.000 0.953 175 Q CB 1.076 29.959 28.738 0.241 0.000 1.131 175 Q HN 0.502 nan 8.270 nan 0.000 0.501 176 I N 2.406 123.108 120.570 0.220 0.000 2.315 176 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 176 I C 0.749 176.950 176.117 0.140 0.000 1.006 176 I CA -0.009 61.417 61.300 0.210 0.000 1.265 176 I CB 0.905 39.019 38.000 0.190 0.000 1.387 176 I HN 0.044 nan 8.210 nan 0.000 0.475 177 T N 2.297 116.933 114.554 0.136 0.000 2.923 177 T HA 0.244 4.594 4.350 -0.000 0.000 0.281 177 T C 0.740 175.487 174.700 0.078 0.000 0.995 177 T CA -0.478 61.675 62.100 0.089 0.000 0.985 177 T CB 1.656 70.568 68.868 0.074 0.000 1.114 177 T HN 0.418 nan 8.240 nan 0.000 0.548 178 Q N 0.226 120.054 119.800 0.046 0.000 2.364 178 Q HA 0.007 4.347 4.340 -0.000 0.000 0.207 178 Q C 1.265 177.282 176.000 0.028 0.000 0.970 178 Q CA 1.393 57.213 55.803 0.028 0.000 0.888 178 Q CB -0.442 28.295 28.738 -0.001 0.000 0.951 178 Q HN 0.643 nan 8.270 nan 0.000 0.469 179 N N -0.669 118.063 118.700 0.053 0.000 2.370 179 N HA 0.104 4.843 4.740 -0.000 0.000 0.198 179 N C -0.496 175.112 175.510 0.163 0.000 1.156 179 N CA 0.344 53.453 53.050 0.098 0.000 0.839 179 N CB 0.291 38.857 38.487 0.132 0.000 0.989 179 N HN 0.327 nan 8.380 nan 0.000 0.468 180 M N 0.596 120.276 119.600 0.134 0.000 2.530 180 M HA 0.472 4.952 4.480 -0.000 0.000 0.307 180 M C -0.911 175.449 176.300 0.100 0.000 1.161 180 M CA -0.472 54.910 55.300 0.137 0.000 0.903 180 M CB 2.795 35.490 32.600 0.158 0.000 1.711 180 M HN -0.265 nan 8.290 nan 0.000 0.451 181 L N 0.982 122.266 121.223 0.103 0.000 2.401 181 L HA 0.612 4.952 4.340 -0.000 0.000 0.266 181 L C -1.276 175.663 176.870 0.115 0.000 0.991 181 L CA -0.780 54.117 54.840 0.094 0.000 0.818 181 L CB 2.447 44.558 42.059 0.087 0.000 1.321 181 L HN 0.757 nan 8.230 nan 0.000 0.413 182 c N 2.328 120.983 118.600 0.092 0.000 2.391 182 c HA 0.937 5.507 4.570 -0.000 0.000 0.339 182 c C 0.227 174.383 174.090 0.110 0.000 1.205 182 c CA -0.309 56.089 56.329 0.114 0.000 1.937 182 c CB 1.121 43.690 42.510 0.097 0.000 2.341 182 c HN 0.877 nan 8.230 nan 0.000 0.516 183 A N 2.135 125.051 122.820 0.161 0.000 2.517 183 A HA 0.935 5.255 4.320 -0.000 0.000 0.297 183 A C -0.487 177.183 177.584 0.143 0.000 1.050 183 A CA 0.219 52.300 52.037 0.072 0.000 0.694 183 A CB 1.262 20.160 19.000 -0.171 0.000 1.277 183 A HN 1.446 nan 8.150 nan 0.000 0.400 184 G N 0.066 108.937 108.800 0.118 0.000 2.619 184 G HA2 0.615 4.575 3.960 -0.000 0.000 0.305 184 G HA3 0.615 4.575 3.960 -0.000 0.000 0.305 184 G C -1.042 173.949 174.900 0.152 0.000 1.330 184 G CA 0.507 45.687 45.100 0.132 0.000 0.789 184 G HN 0.965 nan 8.290 nan 0.000 0.487 185 D N -2.947 117.538 120.400 0.142 0.000 3.543 185 D HA 0.251 4.891 4.640 -0.000 0.000 0.249 185 D C 1.092 177.441 176.300 0.082 0.000 1.444 185 D CA -0.361 53.733 54.000 0.156 0.000 1.032 185 D CB -0.434 40.483 40.800 0.194 0.000 1.283 185 D HN 0.300 nan 8.370 nan 0.000 0.639 186 Y N 0.224 120.515 120.300 -0.016 0.000 4.048 186 Y HA -0.248 4.302 4.550 -0.000 0.000 0.222 186 Y C 1.686 177.512 175.900 -0.122 0.000 1.143 186 Y CA 2.433 60.485 58.100 -0.081 0.000 1.778 186 Y CB -1.288 37.145 38.460 -0.046 0.000 1.293 186 Y HN 0.625 nan 8.280 nan 0.000 0.613 187 G N -0.469 108.400 108.800 0.115 0.000 2.147 187 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.244 187 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.244 187 G C 0.259 175.311 174.900 0.253 0.000 1.005 187 G CA 0.122 45.299 45.100 0.128 0.000 0.713 187 G HN 0.466 nan 8.290 nan 0.000 0.515 188 K N 0.274 120.829 120.400 0.259 0.000 2.524 188 K HA 0.370 4.690 4.320 -0.000 0.000 0.279 188 K C 0.042 176.750 176.600 0.180 0.000 0.993 188 K CA 0.854 57.291 56.287 0.249 0.000 1.030 188 K CB 0.424 33.044 32.500 0.200 0.000 0.891 188 K HN 0.351 nan 8.250 nan 0.000 0.488 189 D N 0.121 120.600 120.400 0.131 0.000 2.653 189 D HA 0.196 4.836 4.640 -0.000 0.000 0.258 189 D C -1.057 175.276 176.300 0.054 0.000 1.252 189 D CA -0.423 53.641 54.000 0.107 0.000 0.777 189 D CB 1.454 42.318 40.800 0.106 0.000 1.339 189 D HN 0.308 nan 8.370 nan 0.000 0.422 190 S N -0.067 115.672 115.700 0.064 0.000 2.624 190 S HA 0.651 5.120 4.470 -0.000 0.000 0.263 190 S C -0.202 174.388 174.600 -0.015 0.000 1.287 190 S CA -0.456 57.758 58.200 0.023 0.000 0.990 190 S CB 1.183 64.392 63.200 0.015 0.000 0.950 190 S HN 0.597 nan 8.310 nan 0.000 0.561 191 C N -0.073 119.218 119.300 -0.014 0.000 3.316 191 C HA 0.416 4.876 4.460 -0.000 0.000 0.360 191 C C -0.902 174.107 174.990 0.032 0.000 1.560 191 C CA -0.639 58.369 59.018 -0.016 0.000 1.229 191 C CB 1.320 29.021 27.740 -0.065 0.000 1.823 191 C HN 0.923 nan 8.230 nan 0.000 0.440 192 Q N 0.435 120.264 119.800 0.049 0.000 2.269 192 Q HA 0.365 4.705 4.340 -0.000 0.000 0.300 192 Q C 1.091 177.233 176.000 0.237 0.000 1.070 192 Q CA 1.829 57.715 55.803 0.137 0.000 0.957 192 Q CB 0.169 29.004 28.738 0.161 0.000 1.131 192 Q HN 1.565 nan 8.270 nan 0.000 0.377 193 G N 3.949 112.888 108.800 0.232 0.000 2.258 193 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.233 193 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.233 193 G C 0.414 175.430 174.900 0.193 0.000 1.006 193 G CA 0.244 45.495 45.100 0.251 0.000 0.620 193 G HN 0.748 nan 8.290 nan 0.000 0.511 194 D N 1.139 121.628 120.400 0.148 0.000 2.333 194 D HA 0.178 4.818 4.640 -0.000 0.000 0.208 194 D C 1.346 177.703 176.300 0.094 0.000 0.984 194 D CA 0.758 54.823 54.000 0.109 0.000 0.873 194 D CB 0.031 40.867 40.800 0.060 0.000 0.935 194 D HN 0.367 nan 8.370 nan 0.000 0.521 195 S N -0.197 115.565 115.700 0.104 0.000 2.715 195 S HA 0.181 4.651 4.470 -0.000 0.000 0.318 195 S C 1.590 176.187 174.600 -0.005 0.000 1.242 195 S CA 0.950 59.198 58.200 0.080 0.000 1.044 195 S CB 0.525 63.824 63.200 0.165 0.000 0.760 195 S HN 0.511 nan 8.310 nan 0.000 0.501 196 G N 2.308 111.092 108.800 -0.026 0.000 2.205 196 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.261 196 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.261 196 G C 0.444 175.376 174.900 0.054 0.000 0.980 196 G CA 0.086 45.173 45.100 -0.021 0.000 0.632 196 G HN 1.157 nan 8.290 nan 0.000 0.533 197 G N 0.608 109.454 108.800 0.078 0.000 2.616 197 G HA2 0.598 4.558 3.960 -0.000 0.000 0.268 197 G HA3 0.598 4.558 3.960 -0.000 0.000 0.268 197 G C -1.957 172.999 174.900 0.093 0.000 1.213 197 G CA -0.286 44.871 45.100 0.096 0.000 0.926 197 G HN 0.344 nan 8.290 nan 0.000 0.523 198 P HA 0.246 nan 4.420 nan 0.000 0.284 198 P C -0.957 176.297 177.300 -0.076 0.000 1.253 198 P CA -0.498 62.606 63.100 0.008 0.000 0.800 198 P CB 1.853 33.550 31.700 -0.005 0.000 0.961 199 L N 5.152 126.309 121.223 -0.110 0.000 2.295 199 L HA 0.342 4.682 4.340 -0.000 0.000 0.281 199 L C -1.009 175.724 176.870 -0.227 0.000 1.018 199 L CA -0.568 54.116 54.840 -0.260 0.000 0.841 199 L CB 0.976 42.773 42.059 -0.437 0.000 1.218 199 L HN 0.049 nan 8.230 nan 0.000 0.424 200 V N 4.441 124.179 119.914 -0.293 0.000 2.394 200 V HA 0.467 4.587 4.120 -0.000 0.000 0.282 200 V C -0.369 175.726 176.094 0.003 0.000 1.031 200 V CA -0.401 61.796 62.300 -0.172 0.000 0.881 200 V CB 1.140 32.832 31.823 -0.218 0.000 0.982 200 V HN 0.879 nan 8.190 nan 0.000 0.451 201 c N 3.231 121.849 118.600 0.029 0.000 2.397 201 c HA 0.728 5.298 4.570 -0.000 0.000 0.325 201 c C 1.082 175.231 174.090 0.099 0.000 1.201 201 c CA -0.365 56.002 56.329 0.064 0.000 1.377 201 c CB 0.508 43.027 42.510 0.015 0.000 2.038 201 c HN 1.314 nan 8.230 nan 0.000 0.457 202 G N 3.555 112.423 108.800 0.113 0.000 2.305 202 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.287 202 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.287 202 G C -0.168 174.871 174.900 0.232 0.000 1.036 202 G CA 0.710 45.888 45.100 0.129 0.000 0.887 202 G HN 0.984 nan 8.290 nan 0.000 0.505 209 L N 1.861 123.087 121.223 0.005 0.000 2.369 209 L HA 0.334 4.673 4.340 -0.000 0.000 0.279 209 L C 1.102 177.986 176.870 0.023 0.000 1.108 209 L CA 0.238 55.056 54.840 -0.036 0.000 0.852 209 L CB 0.439 42.476 42.059 -0.037 0.000 1.169 209 L HN 0.621 nan 8.230 nan 0.000 0.452 210 R N 3.038 123.534 120.500 -0.007 0.000 2.225 210 R HA 0.472 4.812 4.340 -0.000 0.000 0.194 210 R C 0.323 176.635 176.300 0.020 0.000 0.957 210 R CA 0.630 56.733 56.100 0.005 0.000 1.042 210 R CB 0.503 30.785 30.300 -0.031 0.000 1.004 210 R HN 0.789 nan 8.270 nan 0.000 0.509 211 G N -1.153 107.650 108.800 0.006 0.000 2.645 211 G HA2 0.509 4.468 3.960 -0.000 0.000 0.292 211 G HA3 0.509 4.468 3.960 -0.000 0.000 0.292 211 G C -1.893 173.084 174.900 0.128 0.000 1.415 211 G CA -0.740 44.411 45.100 0.085 0.000 0.785 211 G HN 0.020 nan 8.290 nan 0.000 0.483 212 L N 0.427 121.776 121.223 0.211 0.000 2.386 212 L HA 0.457 4.797 4.340 -0.000 0.000 0.271 212 L C 0.050 177.052 176.870 0.220 0.000 0.993 212 L CA -1.208 53.739 54.840 0.178 0.000 0.819 212 L CB 2.321 44.434 42.059 0.090 0.000 1.294 212 L HN 0.296 nan 8.230 nan 0.000 0.414 213 V N 1.942 121.959 119.914 0.172 0.000 2.509 213 V HA -0.049 4.071 4.120 -0.000 0.000 0.297 213 V C 0.840 176.905 176.094 -0.049 0.000 1.014 213 V CA 0.902 63.169 62.300 -0.055 0.000 1.127 213 V CB 0.892 32.724 31.823 0.015 0.000 0.925 213 V HN 0.997 nan 8.190 nan 0.000 0.480 214 S N 5.050 120.644 115.700 -0.177 0.000 3.249 214 S HA 0.336 4.806 4.470 -0.000 0.000 0.237 214 S C -0.006 174.611 174.600 0.029 0.000 1.007 214 S CA 0.049 58.293 58.200 0.074 0.000 0.811 214 S CB 0.522 63.805 63.200 0.138 0.000 0.832 214 S HN 0.877 nan 8.310 nan 0.000 0.573 215 W N -0.256 120.802 121.300 -0.404 0.000 2.874 215 W HA 0.633 5.293 4.660 -0.000 0.000 0.403 215 W C -0.177 176.132 176.519 -0.351 0.000 1.144 215 W CA -0.382 56.686 57.345 -0.461 0.000 1.175 215 W CB 0.188 29.164 29.460 -0.806 0.000 1.483 215 W HN 0.615 nan 8.180 nan 0.000 0.591 216 G N 0.613 109.383 108.800 -0.049 0.000 2.360 216 G HA2 0.146 4.106 3.960 -0.000 0.000 0.276 216 G HA3 0.146 4.106 3.960 -0.000 0.000 0.276 216 G C -1.800 173.189 174.900 0.147 0.000 1.256 216 G CA -1.097 43.921 45.100 -0.138 0.000 0.890 216 G HN 0.618 nan 8.290 nan 0.000 0.486 217 N N -0.305 118.492 118.700 0.161 0.000 2.492 217 N HA 0.487 5.227 4.740 -0.000 0.000 0.260 217 N C -0.351 175.226 175.510 0.112 0.000 1.215 217 N CA 0.337 53.490 53.050 0.172 0.000 0.923 217 N CB 0.286 38.852 38.487 0.132 0.000 1.092 217 N HN 0.444 nan 8.380 nan 0.000 0.448 218 I N 3.847 124.483 120.570 0.110 0.000 2.500 218 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 218 I C -1.241 174.916 176.117 0.065 0.000 1.063 218 I CA -1.488 59.857 61.300 0.075 0.000 1.062 218 I CB 1.760 39.805 38.000 0.074 0.000 1.223 218 I HN 0.658 nan 8.210 nan 0.000 0.435 219 P HA 0.241 nan 4.420 nan 0.000 0.248 219 P C 0.146 177.474 177.300 0.046 0.000 1.331 219 P CA 0.310 63.433 63.100 0.039 0.000 0.699 219 P CB 0.086 31.806 31.700 0.034 0.000 1.196 220 G N -1.551 107.305 108.800 0.094 0.000 3.069 220 G HA2 0.124 4.084 3.960 -0.000 0.000 0.686 220 G HA3 0.124 4.084 3.960 -0.000 0.000 0.686 220 G C 0.057 175.024 174.900 0.111 0.000 1.161 220 G CA 0.070 45.259 45.100 0.148 0.000 0.804 220 G HN 0.737 nan 8.290 nan 0.000 0.608 221 S N 0.954 116.725 115.700 0.118 0.000 2.602 221 S HA 0.263 4.732 4.470 -0.000 0.000 0.240 221 S C 1.533 176.172 174.600 0.065 0.000 0.992 221 S CA 0.489 58.745 58.200 0.093 0.000 0.971 221 S CB 0.454 63.722 63.200 0.114 0.000 0.855 221 S HN 0.713 nan 8.310 nan 0.000 0.481 222 K N 1.313 121.742 120.400 0.049 0.000 2.026 222 K HA -0.022 4.298 4.320 -0.000 0.000 0.208 222 K C 1.758 178.358 176.600 -0.001 0.000 1.048 222 K CA 1.488 57.785 56.287 0.017 0.000 0.929 222 K CB -0.007 32.493 32.500 0.001 0.000 0.713 222 K HN 0.368 nan 8.250 nan 0.000 0.439 223 E N 0.340 120.538 120.200 -0.004 0.000 2.099 223 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 223 E C 0.130 176.695 176.600 -0.060 0.000 0.962 223 E CA 0.765 57.148 56.400 -0.028 0.000 0.826 223 E CB 0.389 30.074 29.700 -0.025 0.000 0.788 223 E HN 0.015 nan 8.360 nan 0.000 0.461 224 K N 2.315 122.679 120.400 -0.061 0.000 2.339 224 K HA 0.359 4.679 4.320 -0.000 0.000 0.264 224 K C -2.416 174.197 176.600 0.022 0.000 0.986 224 K CA -2.306 53.897 56.287 -0.140 0.000 0.866 224 K CB 1.743 34.134 32.500 -0.182 0.000 1.103 224 K HN 0.008 nan 8.250 nan 0.000 0.441 225 P HA 0.052 nan 4.420 nan 0.000 0.274 225 P C 0.272 177.650 177.300 0.131 0.000 1.237 225 P CA -0.300 62.874 63.100 0.122 0.000 0.793 225 P CB 0.710 32.481 31.700 0.118 0.000 0.977 226 G N 0.265 109.124 108.800 0.099 0.000 2.483 226 G HA2 0.398 4.358 3.960 -0.000 0.000 0.248 226 G HA3 0.398 4.358 3.960 -0.000 0.000 0.248 226 G C -0.591 174.176 174.900 -0.222 0.000 1.248 226 G CA -0.363 44.690 45.100 -0.079 0.000 0.838 226 G HN 0.345 nan 8.290 nan 0.000 0.566 227 V N 1.946 121.421 119.914 -0.732 0.000 2.417 227 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 227 V C -0.969 174.674 176.094 -0.753 0.000 1.024 227 V CA -0.655 61.170 62.300 -0.793 0.000 0.861 227 V CB 0.841 31.633 31.823 -1.719 0.000 0.985 227 V HN 0.613 nan 8.190 nan 0.000 0.436 228 Y N 0.857 121.034 120.300 -0.205 0.000 2.485 228 Y HA 0.488 5.038 4.550 -0.000 0.000 0.345 228 Y C 0.886 176.790 175.900 0.007 0.000 0.998 228 Y CA -0.942 57.115 58.100 -0.072 0.000 1.059 228 Y CB 1.712 40.144 38.460 -0.047 0.000 1.234 228 Y HN 0.543 nan 8.280 nan 0.000 0.461 229 T N 2.027 116.687 114.554 0.177 0.000 2.888 229 T HA -0.040 4.309 4.350 -0.000 0.000 0.301 229 T C 0.266 175.091 174.700 0.208 0.000 1.001 229 T CA -0.199 62.006 62.100 0.175 0.000 1.147 229 T CB -0.124 68.802 68.868 0.097 0.000 0.931 229 T HN 0.387 nan 8.240 nan 0.000 0.541 230 N N 3.579 122.419 118.700 0.234 0.000 2.549 230 N HA 0.057 4.797 4.740 -0.000 0.000 0.267 230 N C 1.154 176.823 175.510 0.264 0.000 1.182 230 N CA -0.246 52.919 53.050 0.192 0.000 1.019 230 N CB -0.081 38.484 38.487 0.130 0.000 1.380 230 N HN 0.364 nan 8.380 nan 0.000 0.505 231 V N 1.876 121.931 119.914 0.236 0.000 2.380 231 V HA -0.362 3.758 4.120 -0.000 0.000 0.251 231 V C 2.504 178.736 176.094 0.230 0.000 1.063 231 V CA 1.987 64.456 62.300 0.281 0.000 1.055 231 V CB -1.009 30.918 31.823 0.173 0.000 0.657 231 V HN 0.938 nan 8.190 nan 0.000 0.455 232 c N 0.678 119.351 118.600 0.122 0.000 2.403 232 c HA -0.152 4.418 4.570 -0.000 0.000 0.282 232 c C 2.630 176.730 174.090 0.016 0.000 1.297 232 c CA 0.486 56.854 56.329 0.066 0.000 1.785 232 c CB -1.386 41.142 42.510 0.031 0.000 1.963 232 c HN 0.458 nan 8.230 nan 0.000 0.507 233 R N -0.064 120.401 120.500 -0.058 0.000 2.235 233 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 233 R C 0.963 176.997 176.300 -0.442 0.000 1.059 233 R CA 1.066 56.990 56.100 -0.293 0.000 0.997 233 R CB -0.625 29.379 30.300 -0.493 0.000 0.884 233 R HN 0.777 nan 8.270 nan 0.000 0.462 234 Y N 0.157 120.525 120.300 0.113 0.000 2.555 234 Y HA 0.047 4.596 4.550 -0.000 0.000 0.259 234 Y C 2.077 178.110 175.900 0.222 0.000 1.179 234 Y CA 0.241 58.470 58.100 0.215 0.000 1.230 234 Y CB -0.063 38.565 38.460 0.280 0.000 1.146 234 Y HN 0.056 nan 8.280 nan 0.000 0.526 235 T N -2.655 112.019 114.554 0.201 0.000 2.699 235 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 235 T C 1.589 176.357 174.700 0.113 0.000 1.036 235 T CA 2.098 64.279 62.100 0.135 0.000 1.147 235 T CB -0.514 68.401 68.868 0.078 0.000 0.862 235 T HN 0.449 nan 8.240 nan 0.000 0.446 236 N N -0.061 118.713 118.700 0.122 0.000 2.106 236 N HA -0.039 4.700 4.740 -0.000 0.000 0.188 236 N C 1.585 177.180 175.510 0.142 0.000 1.029 236 N CA 1.252 54.363 53.050 0.102 0.000 0.848 236 N CB -0.302 38.242 38.487 0.094 0.000 1.007 236 N HN 0.538 nan 8.380 nan 0.000 0.423 237 W N 2.184 123.525 121.300 0.068 0.000 2.358 237 W HA -0.014 4.646 4.660 -0.000 0.000 0.303 237 W C 1.688 178.205 176.519 -0.004 0.000 1.208 237 W CA 1.013 58.401 57.345 0.072 0.000 1.274 237 W CB -0.352 29.246 29.460 0.230 0.000 1.138 237 W HN -0.038 nan 8.180 nan 0.000 0.515 238 I N 0.643 121.172 120.570 -0.068 0.000 2.179 238 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 238 I C 2.965 178.829 176.117 -0.421 0.000 1.088 238 I CA 2.050 63.109 61.300 -0.401 0.000 1.357 238 I CB -1.436 36.501 38.000 -0.104 0.000 1.051 238 I HN 0.258 nan 8.210 nan 0.000 0.409 239 Q N 1.184 120.856 119.800 -0.213 0.000 2.030 239 Q HA -0.322 4.018 4.340 -0.000 0.000 0.204 239 Q C 2.163 178.017 176.000 -0.244 0.000 0.986 239 Q CA 2.363 58.051 55.803 -0.192 0.000 0.843 239 Q CB -0.837 27.852 28.738 -0.083 0.000 0.904 239 Q HN 0.357 nan 8.270 nan 0.000 0.420 240 K N 0.025 120.293 120.400 -0.219 0.000 2.097 240 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 240 K C 2.217 178.629 176.600 -0.313 0.000 1.049 240 K CA 2.140 58.305 56.287 -0.203 0.000 0.933 240 K CB -0.720 31.704 32.500 -0.126 0.000 0.717 240 K HN 0.557 nan 8.250 nan 0.000 0.442 241 T N 0.752 114.990 114.554 -0.528 0.000 2.777 241 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 241 T C 1.833 176.128 174.700 -0.674 0.000 1.040 241 T CA 1.509 63.226 62.100 -0.639 0.000 1.141 241 T CB -0.157 68.103 68.868 -1.014 0.000 0.868 241 T HN 0.135 nan 8.240 nan 0.000 0.444 242 I N 1.030 121.105 120.570 -0.826 0.000 2.233 242 I HA -0.047 4.123 4.170 -0.000 0.000 0.243 242 I C 2.190 178.106 176.117 -0.335 0.000 1.093 242 I CA 0.665 61.448 61.300 -0.861 0.000 1.380 242 I CB -0.724 36.718 38.000 -0.929 0.000 1.067 242 I HN 0.325 nan 8.210 nan 0.000 0.413 243 Q N 0.000 119.650 119.800 -0.250 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 243 Q CA 0.000 55.734 55.803 -0.115 0.000 1.022 243 Q CB 0.000 28.684 28.738 -0.091 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481