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 1fnw_1_A DATA FIRST_RESID 1 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.105 176.000 0.174 0.000 1.003 1 Q CA 0.000 55.867 55.803 0.106 0.000 1.022 1 Q CB 0.000 28.768 28.738 0.049 0.000 1.108 2 Q N 1.955 121.857 119.800 0.169 0.000 2.185 2 Q HA 0.321 4.661 4.340 -0.000 0.000 0.225 2 Q C -0.799 175.321 176.000 0.201 0.000 0.983 2 Q CA -0.100 55.793 55.803 0.150 0.000 0.950 2 Q CB 0.576 29.360 28.738 0.076 0.000 1.176 2 Q HN 0.535 nan 8.270 nan 0.000 0.510 3 D N 2.891 123.316 120.400 0.041 0.000 2.533 3 D HA 0.094 4.734 4.640 -0.000 0.000 0.236 3 D C -1.902 174.249 176.300 -0.249 0.000 1.137 3 D CA -0.095 53.796 54.000 -0.182 0.000 0.867 3 D CB 0.064 40.732 40.800 -0.219 0.000 1.170 3 D HN 0.338 nan 8.370 nan 0.000 0.474 4 P HA 0.056 nan 4.420 nan 0.000 0.271 4 P C -0.577 176.502 177.300 -0.368 0.000 1.244 4 P CA -0.284 62.489 63.100 -0.546 0.000 0.793 4 P CB 0.703 31.604 31.700 -1.333 0.000 0.984 5 D N -0.560 119.710 120.400 -0.216 0.000 2.185 5 D HA 0.295 4.935 4.640 -0.000 0.000 0.247 5 D C -1.821 174.406 176.300 -0.122 0.000 1.027 5 D CA -2.536 51.385 54.000 -0.131 0.000 0.861 5 D CB 0.947 41.715 40.800 -0.053 0.000 1.202 5 D HN 0.031 nan 8.370 nan 0.000 0.453 6 P HA -0.088 nan 4.420 nan 0.000 0.231 6 P C 0.417 177.707 177.300 -0.017 0.000 1.154 6 P CA 0.891 63.964 63.100 -0.046 0.000 0.762 6 P CB 0.131 31.817 31.700 -0.023 0.000 0.790 7 S N -2.537 113.155 115.700 -0.013 0.000 2.502 7 S HA 0.061 4.531 4.470 -0.000 0.000 0.215 7 S C 1.582 176.205 174.600 0.038 0.000 1.009 7 S CA -0.107 58.100 58.200 0.011 0.000 0.908 7 S CB -0.448 62.757 63.200 0.009 0.000 0.801 7 S HN 0.164 nan 8.310 nan 0.000 0.505 8 Q N 0.730 120.554 119.800 0.040 0.000 2.360 8 Q HA 0.367 4.707 4.340 -0.000 0.000 0.202 8 Q C -0.257 175.865 176.000 0.203 0.000 0.915 8 Q CA 0.098 55.969 55.803 0.114 0.000 0.943 8 Q CB 0.070 28.874 28.738 0.111 0.000 1.064 8 Q HN 0.535 nan 8.270 nan 0.000 0.511 9 L N 1.314 122.615 121.223 0.130 0.000 2.312 9 L HA 0.286 4.626 4.340 -0.000 0.000 0.281 9 L C 0.087 177.143 176.870 0.310 0.000 1.070 9 L CA -0.565 54.393 54.840 0.196 0.000 0.805 9 L CB 0.741 42.843 42.059 0.072 0.000 1.174 9 L HN 0.197 nan 8.230 nan 0.000 0.434 10 H N 2.776 121.931 119.070 0.140 0.000 2.582 10 H HA 0.330 4.886 4.556 -0.000 0.000 0.345 10 H C -0.519 174.789 175.328 -0.033 0.000 1.104 10 H CA -0.822 55.285 56.048 0.098 0.000 1.390 10 H CB 0.944 30.808 29.762 0.170 0.000 1.461 10 H HN 0.428 nan 8.280 nan 0.000 0.551 11 R N 1.325 121.840 120.500 0.026 0.000 2.295 11 R HA 0.087 4.427 4.340 -0.000 0.000 0.324 11 R C 1.120 177.304 176.300 -0.192 0.000 0.968 11 R CA -0.279 55.712 56.100 -0.180 0.000 0.837 11 R CB 1.557 31.802 30.300 -0.091 0.000 1.133 11 R HN 0.772 nan 8.270 nan 0.000 0.450 12 S N 1.919 117.349 115.700 -0.450 0.000 2.372 12 S HA -0.295 4.175 4.470 -0.000 0.000 0.227 12 S C 2.055 176.654 174.600 -0.003 0.000 1.044 12 S CA 1.930 60.054 58.200 -0.127 0.000 1.050 12 S CB -0.500 62.671 63.200 -0.049 0.000 0.901 12 S HN 0.735 nan 8.310 nan 0.000 0.447 13 S N 2.984 118.662 115.700 -0.035 0.000 2.389 13 S HA -0.201 4.269 4.470 -0.000 0.000 0.231 13 S C 1.879 176.491 174.600 0.019 0.000 1.052 13 S CA 1.762 59.963 58.200 0.001 0.000 1.053 13 S CB -1.188 62.003 63.200 -0.015 0.000 0.886 13 S HN 0.580 nan 8.310 nan 0.000 0.456 14 L N 1.247 122.478 121.223 0.015 0.000 1.988 14 L HA 0.059 4.398 4.340 -0.000 0.000 0.207 14 L C 1.109 178.019 176.870 0.066 0.000 1.071 14 L CA 0.383 55.242 54.840 0.032 0.000 0.744 14 L CB -0.840 41.234 42.059 0.025 0.000 0.893 14 L HN 0.177 nan 8.230 nan 0.000 0.433 15 V N 2.012 121.989 119.914 0.104 0.000 2.814 15 V HA -0.237 3.883 4.120 -0.000 0.000 0.298 15 V C 1.036 177.223 176.094 0.156 0.000 1.195 15 V CA 0.634 63.042 62.300 0.180 0.000 1.323 15 V CB -0.441 31.517 31.823 0.226 0.000 0.842 15 V HN 0.415 nan 8.190 nan 0.000 0.494 16 K N 5.648 126.135 120.400 0.146 0.000 3.063 16 K HA 0.111 4.431 4.320 -0.000 0.000 0.353 16 K C 0.490 177.134 176.600 0.072 0.000 1.008 16 K CA -0.493 55.826 56.287 0.054 0.000 1.228 16 K CB -0.037 32.439 32.500 -0.039 0.000 1.165 16 K HN 0.511 nan 8.250 nan 0.000 0.495 17 N N 1.441 120.126 118.700 -0.024 0.000 2.206 17 N HA -0.122 4.617 4.740 -0.000 0.000 0.283 17 N C 0.484 176.079 175.510 0.143 0.000 1.385 17 N CA 0.245 53.289 53.050 -0.010 0.000 1.002 17 N CB 0.152 38.567 38.487 -0.119 0.000 1.423 17 N HN 0.439 nan 8.380 nan 0.000 0.488 18 L N 3.995 125.323 121.223 0.175 0.000 2.249 18 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 18 L C 2.493 179.465 176.870 0.171 0.000 1.090 18 L CA 1.103 56.073 54.840 0.216 0.000 0.802 18 L CB -0.342 41.809 42.059 0.153 0.000 0.947 18 L HN 0.454 nan 8.230 nan 0.000 0.453 19 Q N -0.246 119.647 119.800 0.155 0.000 2.156 19 Q HA -0.310 4.030 4.340 -0.000 0.000 0.211 19 Q C 1.415 177.613 176.000 0.330 0.000 0.995 19 Q CA 2.178 58.127 55.803 0.243 0.000 0.877 19 Q CB -1.585 27.278 28.738 0.207 0.000 0.920 19 Q HN 0.559 nan 8.270 nan 0.000 0.416 20 N N 0.703 119.499 118.700 0.160 0.000 2.405 20 N HA -0.108 4.632 4.740 -0.000 0.000 0.189 20 N C 1.612 177.273 175.510 0.253 0.000 1.021 20 N CA 1.258 54.389 53.050 0.136 0.000 0.891 20 N CB -0.076 38.495 38.487 0.140 0.000 0.955 20 N HN 0.354 nan 8.380 nan 0.000 0.443 21 I N -0.532 120.146 120.570 0.180 0.000 2.585 21 I HA -0.138 4.032 4.170 -0.000 0.000 0.254 21 I C 2.086 178.335 176.117 0.221 0.000 1.129 21 I CA 0.255 61.555 61.300 -0.000 0.000 1.455 21 I CB -1.241 36.436 38.000 -0.538 0.000 1.111 21 I HN 0.036 nan 8.210 nan 0.000 0.433 22 Y N 2.512 122.909 120.300 0.162 0.000 1.979 22 Y HA -0.363 4.187 4.550 -0.000 0.000 0.262 22 Y C 2.569 178.695 175.900 0.377 0.000 1.142 22 Y CA 1.917 60.206 58.100 0.314 0.000 1.096 22 Y CB -1.000 37.648 38.460 0.314 0.000 0.958 22 Y HN 0.008 nan 8.280 nan 0.000 0.484 23 F N 0.160 120.256 119.950 0.243 0.000 2.063 23 F HA -0.377 4.150 4.527 -0.000 0.000 0.297 23 F C 2.463 178.293 175.800 0.049 0.000 1.099 23 F CA 2.042 60.101 58.000 0.099 0.000 1.220 23 F CB -1.482 37.621 39.000 0.172 0.000 0.972 23 F HN 0.131 nan 8.300 nan 0.000 0.487 24 L N -1.856 119.551 121.223 0.306 0.000 2.021 24 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 24 L C 2.225 179.071 176.870 -0.041 0.000 1.074 24 L CA 1.711 56.605 54.840 0.089 0.000 0.760 24 L CB -0.907 41.211 42.059 0.099 0.000 0.889 24 L HN 0.186 nan 8.230 nan 0.000 0.433 25 Y N -1.241 119.173 120.300 0.190 0.000 2.500 25 Y HA -0.052 4.498 4.550 -0.000 0.000 0.270 25 Y C 2.398 178.341 175.900 0.073 0.000 1.134 25 Y CA 0.366 58.613 58.100 0.245 0.000 1.293 25 Y CB -0.002 38.597 38.460 0.232 0.000 1.063 25 Y HN 0.143 nan 8.280 nan 0.000 0.534 26 E N 0.795 120.957 120.200 -0.063 0.000 2.042 26 E HA 0.071 4.421 4.350 -0.000 0.000 0.189 26 E C 1.356 177.885 176.600 -0.118 0.000 0.974 26 E CA 0.744 56.960 56.400 -0.306 0.000 0.806 26 E CB -0.436 28.692 29.700 -0.953 0.000 0.769 26 E HN 0.199 nan 8.360 nan 0.000 0.451 27 G N 0.948 109.695 108.800 -0.088 0.000 2.444 27 G HA2 0.125 4.085 3.960 -0.000 0.000 0.268 27 G HA3 0.125 4.085 3.960 -0.000 0.000 0.268 27 G C -0.594 174.321 174.900 0.026 0.000 1.203 27 G CA -0.440 44.649 45.100 -0.018 0.000 0.835 27 G HN 0.125 nan 8.290 nan 0.000 0.543 28 D N 2.128 122.544 120.400 0.025 0.000 2.795 28 D HA -0.048 4.592 4.640 -0.000 0.000 0.221 28 D C -1.258 174.946 176.300 -0.160 0.000 1.108 28 D CA 0.226 54.217 54.000 -0.017 0.000 0.832 28 D CB 1.060 41.852 40.800 -0.013 0.000 1.183 28 D HN 0.208 nan 8.370 nan 0.000 0.503 29 P HA 0.121 nan 4.420 nan 0.000 0.312 29 P C -0.491 176.568 177.300 -0.400 0.000 1.307 29 P CA -0.442 62.291 63.100 -0.613 0.000 0.738 29 P CB 0.689 31.737 31.700 -1.087 0.000 1.422 30 V N -0.275 119.359 119.914 -0.466 0.000 2.444 30 V HA 0.446 4.566 4.120 -0.000 0.000 0.294 30 V C 0.315 176.119 176.094 -0.482 0.000 1.022 30 V CA -0.361 61.739 62.300 -0.333 0.000 0.850 30 V CB 0.988 32.677 31.823 -0.223 0.000 0.992 30 V HN 0.791 nan 8.190 nan 0.000 0.426 31 T N 0.674 114.923 114.554 -0.508 0.000 2.893 31 T HA 0.738 5.088 4.350 -0.000 0.000 0.291 31 T C -0.967 173.337 174.700 -0.660 0.000 1.028 31 T CA -0.701 61.133 62.100 -0.443 0.000 0.995 31 T CB 2.018 70.732 68.868 -0.257 0.000 1.051 31 T HN 0.652 nan 8.240 nan 0.000 0.470 32 H N 1.289 120.349 119.070 -0.016 0.000 3.287 32 H HA 0.262 4.818 4.556 -0.000 0.000 0.330 32 H C -0.969 174.385 175.328 0.043 0.000 1.064 32 H CA -0.564 55.490 56.048 0.010 0.000 1.544 32 H CB 1.519 31.264 29.762 -0.029 0.000 1.918 32 H HN 0.674 nan 8.280 nan 0.000 0.477 33 E N 2.097 122.415 120.200 0.198 0.000 2.180 33 E HA 0.034 4.384 4.350 -0.000 0.000 0.283 33 E C 0.228 176.962 176.600 0.224 0.000 1.061 33 E CA -0.285 56.252 56.400 0.227 0.000 0.861 33 E CB 0.866 30.697 29.700 0.219 0.000 1.056 33 E HN 0.624 nan 8.360 nan 0.000 0.407 34 N N 1.442 120.320 118.700 0.298 0.000 2.438 34 N HA -0.208 4.532 4.740 -0.000 0.000 0.295 34 N C -1.251 174.276 175.510 0.028 0.000 1.416 34 N CA 0.875 53.922 53.050 -0.005 0.000 0.646 34 N CB -0.540 37.702 38.487 -0.409 0.000 0.955 34 N HN 0.337 nan 8.380 nan 0.000 0.502 35 V N -0.955 119.008 119.914 0.082 0.000 3.226 35 V HA 0.869 4.989 4.120 -0.000 0.000 0.304 35 V C -0.496 175.751 176.094 0.255 0.000 1.336 35 V CA -0.908 61.474 62.300 0.137 0.000 1.066 35 V CB 2.126 34.031 31.823 0.137 0.000 1.087 35 V HN 0.594 nan 8.190 nan 0.000 0.451 36 K N 0.880 121.455 120.400 0.291 0.000 2.464 36 K HA 0.714 5.034 4.320 -0.000 0.000 0.253 36 K C -0.097 176.439 176.600 -0.107 0.000 0.933 36 K CA 0.202 56.616 56.287 0.212 0.000 0.801 36 K CB 2.287 34.827 32.500 0.066 0.000 1.271 36 K HN 1.380 nan 8.250 nan 0.000 0.430 37 S N 1.228 116.613 115.700 -0.525 0.000 2.589 37 S HA 0.164 4.634 4.470 -0.000 0.000 0.265 37 S C 0.882 175.225 174.600 -0.429 0.000 1.342 37 S CA 0.102 57.693 58.200 -1.014 0.000 1.005 37 S CB 0.975 63.745 63.200 -0.716 0.000 0.909 37 S HN 0.595 nan 8.310 nan 0.000 0.555 38 V N -1.865 117.830 119.914 -0.364 0.000 3.278 38 V HA 0.410 4.530 4.120 -0.000 0.000 0.215 38 V C 0.574 176.579 176.094 -0.148 0.000 1.287 38 V CA 0.378 62.564 62.300 -0.191 0.000 1.302 38 V CB -0.892 30.847 31.823 -0.140 0.000 1.228 38 V HN 0.858 nan 8.190 nan 0.000 0.523 39 D N 0.073 120.384 120.400 -0.147 0.000 2.569 39 D HA 0.551 5.191 4.640 -0.000 0.000 0.266 39 D C -1.047 175.182 176.300 -0.119 0.000 1.164 39 D CA -0.081 53.856 54.000 -0.104 0.000 1.071 39 D CB 2.169 42.922 40.800 -0.078 0.000 1.183 39 D HN 0.725 nan 8.370 nan 0.000 0.613 40 Q N 0.251 119.998 119.800 -0.089 0.000 2.468 40 Q HA 0.199 4.539 4.340 -0.000 0.000 0.263 40 Q C -1.119 174.837 176.000 -0.073 0.000 0.979 40 Q CA -0.625 55.124 55.803 -0.090 0.000 0.932 40 Q CB 1.154 29.840 28.738 -0.086 0.000 1.462 40 Q HN 0.325 nan 8.270 nan 0.000 0.403 41 L N 2.838 124.010 121.223 -0.084 0.000 2.056 41 L HA 0.386 4.726 4.340 -0.000 0.000 0.202 41 L C -0.142 176.689 176.870 -0.065 0.000 1.086 41 L CA 1.298 56.096 54.840 -0.070 0.000 0.758 41 L CB 0.143 42.158 42.059 -0.074 0.000 0.912 41 L HN 0.751 nan 8.230 nan 0.000 0.446 42 L N -0.725 120.437 121.223 -0.103 0.000 2.352 42 L HA 0.293 4.633 4.340 -0.000 0.000 0.269 42 L C 1.560 178.416 176.870 -0.023 0.000 1.034 42 L CA -0.449 54.369 54.840 -0.037 0.000 0.806 42 L CB 1.450 43.510 42.059 0.000 0.000 1.244 42 L HN -0.035 nan 8.230 nan 0.000 0.447 43 S N -0.633 115.113 115.700 0.077 0.000 2.493 43 S HA -0.134 4.336 4.470 -0.000 0.000 0.243 43 S C 1.070 175.728 174.600 0.097 0.000 0.991 43 S CA 0.879 59.120 58.200 0.068 0.000 0.957 43 S CB -0.521 62.720 63.200 0.068 0.000 0.756 43 S HN 0.704 nan 8.310 nan 0.000 0.521 44 H N 0.552 119.604 119.070 -0.029 0.000 2.486 44 H HA 0.445 5.001 4.556 -0.000 0.000 0.284 44 H C -0.850 174.449 175.328 -0.049 0.000 1.103 44 H CA -0.419 55.610 56.048 -0.032 0.000 1.089 44 H CB -0.470 29.271 29.762 -0.035 0.000 1.603 44 H HN 0.442 nan 8.280 nan 0.000 0.557 45 D N 0.046 120.251 120.400 -0.325 0.000 2.583 45 D HA 0.542 5.182 4.640 -0.000 0.000 0.248 45 D C -0.827 175.383 176.300 -0.150 0.000 1.209 45 D CA -0.785 53.041 54.000 -0.291 0.000 0.848 45 D CB 1.768 42.318 40.800 -0.416 0.000 1.431 45 D HN 0.097 nan 8.370 nan 0.000 0.436 46 L N -0.406 120.764 121.223 -0.088 0.000 2.303 46 L HA 0.672 5.012 4.340 -0.000 0.000 0.256 46 L C -0.650 176.195 176.870 -0.042 0.000 1.034 46 L CA -1.262 53.540 54.840 -0.064 0.000 0.832 46 L CB 1.957 44.019 42.059 0.005 0.000 1.403 46 L HN 0.430 nan 8.230 nan 0.000 0.419 47 I N 0.033 120.505 120.570 -0.164 0.000 2.647 47 I HA 0.430 4.600 4.170 -0.000 0.000 0.295 47 I C -1.568 174.383 176.117 -0.277 0.000 1.078 47 I CA -0.620 60.622 61.300 -0.097 0.000 1.048 47 I CB 2.428 40.370 38.000 -0.095 0.000 1.239 47 I HN 0.331 nan 8.210 nan 0.000 0.421 48 Y N 2.427 122.686 120.300 -0.069 0.000 2.425 48 Y HA 0.268 4.818 4.550 -0.000 0.000 0.344 48 Y C 0.223 176.075 175.900 -0.080 0.000 0.969 48 Y CA -1.075 56.981 58.100 -0.074 0.000 1.052 48 Y CB 1.428 39.833 38.460 -0.092 0.000 1.215 48 Y HN 0.455 nan 8.280 nan 0.000 0.451 49 N N 2.614 121.342 118.700 0.048 0.000 3.178 49 N HA 0.229 4.969 4.740 -0.000 0.000 0.300 49 N C -1.124 174.391 175.510 0.007 0.000 1.242 49 N CA -0.176 52.886 53.050 0.020 0.000 1.192 49 N CB -0.301 38.185 38.487 -0.002 0.000 1.463 49 N HN 0.451 nan 8.380 nan 0.000 0.539 50 V N -1.422 118.486 119.914 -0.009 0.000 2.975 50 V HA 0.760 4.880 4.120 -0.000 0.000 0.318 50 V C 0.126 176.320 176.094 0.166 0.000 1.077 50 V CA -0.835 61.397 62.300 -0.114 0.000 1.000 50 V CB 1.715 33.145 31.823 -0.655 0.000 1.066 50 V HN 0.205 nan 8.190 nan 0.000 0.452 51 S N 0.775 116.590 115.700 0.191 0.000 2.521 51 S HA 0.905 5.375 4.470 -0.000 0.000 0.295 51 S C 0.079 174.596 174.600 -0.139 0.000 1.098 51 S CA -0.003 58.245 58.200 0.081 0.000 0.999 51 S CB 1.498 64.696 63.200 -0.004 0.000 1.034 51 S HN 1.476 nan 8.310 nan 0.000 0.483 52 G N 1.630 109.824 108.800 -1.010 0.000 2.949 52 G HA2 0.656 4.616 3.960 -0.000 0.000 0.285 52 G HA3 0.656 4.616 3.960 -0.000 0.000 0.285 52 G C -2.240 172.243 174.900 -0.695 0.000 1.395 52 G CA -1.309 43.139 45.100 -1.086 0.000 0.901 52 G HN 0.437 nan 8.290 nan 0.000 0.519 53 P HA -0.051 nan 4.420 nan 0.000 0.218 53 P C 0.326 177.494 177.300 -0.220 0.000 1.149 53 P CA 0.885 63.853 63.100 -0.219 0.000 0.817 53 P CB 0.414 32.049 31.700 -0.108 0.000 0.785 54 N N -0.887 117.662 118.700 -0.251 0.000 2.338 54 N HA 0.130 4.870 4.740 -0.000 0.000 0.251 54 N C -0.541 174.881 175.510 -0.146 0.000 1.199 54 N CA -0.129 52.792 53.050 -0.214 0.000 0.879 54 N CB 0.406 38.731 38.487 -0.271 0.000 1.159 54 N HN 0.347 nan 8.380 nan 0.000 0.514 55 Y N -1.795 118.451 120.300 -0.090 0.000 2.521 55 Y HA 0.303 4.853 4.550 -0.000 0.000 0.326 55 Y C -0.851 175.036 175.900 -0.022 0.000 1.176 55 Y CA -1.488 56.573 58.100 -0.064 0.000 1.079 55 Y CB 0.328 38.782 38.460 -0.011 0.000 1.341 55 Y HN -0.204 nan 8.280 nan 0.000 0.456 56 D N 0.069 120.581 120.400 0.186 0.000 2.469 56 D HA 0.265 4.905 4.640 -0.000 0.000 0.213 56 D C -0.331 176.063 176.300 0.156 0.000 1.135 56 D CA 0.013 54.086 54.000 0.123 0.000 0.834 56 D CB 0.644 41.463 40.800 0.032 0.000 1.009 56 D HN 0.314 nan 8.370 nan 0.000 0.507 57 K N 0.148 120.665 120.400 0.195 0.000 2.532 57 K HA 0.597 4.917 4.320 -0.000 0.000 0.265 57 K C -1.737 174.872 176.600 0.014 0.000 0.948 57 K CA -0.794 55.546 56.287 0.088 0.000 0.842 57 K CB 2.778 35.299 32.500 0.035 0.000 1.392 57 K HN 0.069 nan 8.250 nan 0.000 0.436 58 L N 0.755 121.963 121.223 -0.026 0.000 2.505 58 L HA 0.480 4.820 4.340 -0.000 0.000 0.266 58 L C -1.117 175.747 176.870 -0.010 0.000 0.954 58 L CA -0.304 54.478 54.840 -0.095 0.000 0.852 58 L CB 1.790 43.742 42.059 -0.180 0.000 1.282 58 L HN 0.609 nan 8.230 nan 0.000 0.403 59 K N 2.078 122.453 120.400 -0.042 0.000 2.221 59 K HA 0.760 5.080 4.320 -0.000 0.000 0.243 59 K C -1.253 175.321 176.600 -0.044 0.000 0.968 59 K CA -0.476 55.794 56.287 -0.029 0.000 0.846 59 K CB 1.972 34.434 32.500 -0.063 0.000 1.141 59 K HN 0.610 nan 8.250 nan 0.000 0.434 60 T N 2.344 116.865 114.554 -0.055 0.000 3.103 60 T HA 0.159 4.509 4.350 -0.000 0.000 0.352 60 T C -1.321 173.276 174.700 -0.172 0.000 1.048 60 T CA -0.590 61.454 62.100 -0.092 0.000 1.175 60 T CB 0.359 69.198 68.868 -0.048 0.000 1.029 60 T HN 0.622 nan 8.240 nan 0.000 0.498 61 E N 4.514 124.528 120.200 -0.309 0.000 2.415 61 E HA 0.194 4.544 4.350 -0.000 0.000 0.260 61 E C 0.224 176.725 176.600 -0.164 0.000 1.016 61 E CA 0.178 56.376 56.400 -0.336 0.000 0.924 61 E CB 0.805 30.206 29.700 -0.498 0.000 0.961 61 E HN 0.584 nan 8.360 nan 0.000 0.459 62 L N 2.440 123.608 121.223 -0.091 0.000 2.687 62 L HA 0.255 4.595 4.340 -0.000 0.000 0.252 62 L C 1.889 178.783 176.870 0.040 0.000 1.115 62 L CA -0.789 54.023 54.840 -0.047 0.000 0.893 62 L CB 0.140 42.128 42.059 -0.119 0.000 1.670 62 L HN 0.464 nan 8.230 nan 0.000 0.531 63 K N 0.013 120.419 120.400 0.010 0.000 1.991 63 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 63 K C 0.126 176.753 176.600 0.046 0.000 1.049 63 K CA 2.028 58.329 56.287 0.024 0.000 0.932 63 K CB 0.118 32.621 32.500 0.005 0.000 0.717 63 K HN 0.825 nan 8.250 nan 0.000 0.441 64 N N -2.991 115.745 118.700 0.060 0.000 3.364 64 N HA -0.051 4.689 4.740 -0.000 0.000 0.294 64 N C 0.069 175.638 175.510 0.100 0.000 1.562 64 N CA -0.738 52.350 53.050 0.064 0.000 0.862 64 N CB 0.498 38.998 38.487 0.021 0.000 1.691 64 N HN -0.059 nan 8.380 nan 0.000 0.572 65 Q N -0.219 119.631 119.800 0.082 0.000 2.014 65 Q HA -0.250 4.090 4.340 -0.000 0.000 0.207 65 Q C 0.627 176.673 176.000 0.077 0.000 0.993 65 Q CA 2.392 58.245 55.803 0.082 0.000 0.850 65 Q CB -0.234 28.535 28.738 0.051 0.000 0.916 65 Q HN 0.637 nan 8.270 nan 0.000 0.417 66 E N 0.678 120.918 120.200 0.066 0.000 2.055 66 E HA -0.274 4.076 4.350 -0.000 0.000 0.209 66 E C 1.856 178.528 176.600 0.120 0.000 1.036 66 E CA 2.088 58.533 56.400 0.075 0.000 0.849 66 E CB -0.449 29.288 29.700 0.062 0.000 0.767 66 E HN 0.449 nan 8.360 nan 0.000 0.461 67 M N 0.210 119.890 119.600 0.134 0.000 2.163 67 M HA -0.315 4.165 4.480 -0.000 0.000 0.258 67 M C 2.104 178.566 176.300 0.270 0.000 1.071 67 M CA 2.417 57.849 55.300 0.219 0.000 1.093 67 M CB -0.315 32.351 32.600 0.110 0.000 1.285 67 M HN 0.186 nan 8.290 nan 0.000 0.420 68 A N 0.559 123.454 122.820 0.124 0.000 1.859 68 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 68 A C 2.206 179.901 177.584 0.185 0.000 1.242 68 A CA 3.895 55.994 52.037 0.104 0.000 0.661 68 A CB -2.001 17.027 19.000 0.045 0.000 0.842 68 A HN 0.774 nan 8.150 nan 0.000 0.455 69 T N -1.234 113.394 114.554 0.124 0.000 2.718 69 T HA -0.295 4.054 4.350 -0.000 0.000 0.266 69 T C 1.782 176.557 174.700 0.126 0.000 1.033 69 T CA 1.859 64.019 62.100 0.099 0.000 1.151 69 T CB -0.854 68.055 68.868 0.067 0.000 0.853 69 T HN 0.419 nan 8.240 nan 0.000 0.466 70 L N -0.669 120.665 121.223 0.185 0.000 2.012 70 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 70 L C 2.038 178.950 176.870 0.069 0.000 1.073 70 L CA 1.811 56.719 54.840 0.114 0.000 0.748 70 L CB -0.319 41.822 42.059 0.136 0.000 0.891 70 L HN 0.243 nan 8.230 nan 0.000 0.431 71 F N -0.165 119.813 119.950 0.046 0.000 2.797 71 F HA 0.032 4.559 4.527 -0.000 0.000 0.302 71 F C 2.150 177.990 175.800 0.066 0.000 1.130 71 F CA 0.211 58.253 58.000 0.069 0.000 1.387 71 F CB -0.627 38.430 39.000 0.095 0.000 1.107 71 F HN 0.051 nan 8.300 nan 0.000 0.577 72 K N 0.592 121.108 120.400 0.194 0.000 2.001 72 K HA -0.194 4.126 4.320 -0.000 0.000 0.214 72 K C 0.375 177.004 176.600 0.048 0.000 1.050 72 K CA 1.962 58.300 56.287 0.084 0.000 0.934 72 K CB -0.117 32.408 32.500 0.041 0.000 0.718 72 K HN 0.020 nan 8.250 nan 0.000 0.443 73 D N 0.871 121.294 120.400 0.039 0.000 2.894 73 D HA 0.137 4.777 4.640 -0.000 0.000 0.248 73 D C -0.968 175.351 176.300 0.031 0.000 1.291 73 D CA 0.189 54.202 54.000 0.021 0.000 0.840 73 D CB 0.576 41.379 40.800 0.004 0.000 1.044 73 D HN 0.022 nan 8.370 nan 0.000 0.484 74 K N 0.214 120.655 120.400 0.069 0.000 2.375 74 K HA 0.357 4.677 4.320 -0.000 0.000 0.249 74 K C -0.229 176.442 176.600 0.119 0.000 0.942 74 K CA -0.744 55.581 56.287 0.063 0.000 0.806 74 K CB 1.312 33.817 32.500 0.007 0.000 1.227 74 K HN -0.182 nan 8.250 nan 0.000 0.430 75 N N 1.804 120.557 118.700 0.088 0.000 2.416 75 N HA 0.118 4.858 4.740 -0.000 0.000 0.265 75 N C -0.427 175.180 175.510 0.162 0.000 1.195 75 N CA -0.091 53.014 53.050 0.092 0.000 0.943 75 N CB 0.593 39.084 38.487 0.006 0.000 1.115 75 N HN 0.403 nan 8.380 nan 0.000 0.481 76 V N -0.638 119.394 119.914 0.196 0.000 3.113 76 V HA 0.577 4.697 4.120 -0.000 0.000 0.316 76 V C -0.540 175.659 176.094 0.176 0.000 1.125 76 V CA -1.008 61.419 62.300 0.210 0.000 1.026 76 V CB 2.717 34.678 31.823 0.230 0.000 1.080 76 V HN 0.299 nan 8.190 nan 0.000 0.444 77 D N 2.106 122.596 120.400 0.150 0.000 2.381 77 D HA 0.541 5.181 4.640 -0.000 0.000 0.235 77 D C -0.486 175.842 176.300 0.047 0.000 1.068 77 D CA 0.049 54.116 54.000 0.111 0.000 0.832 77 D CB 2.107 42.945 40.800 0.063 0.000 1.101 77 D HN 0.562 nan 8.370 nan 0.000 0.515 78 I N 2.200 122.777 120.570 0.011 0.000 2.396 78 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 78 I C -0.724 175.398 176.117 0.009 0.000 0.999 78 I CA -0.652 60.625 61.300 -0.039 0.000 1.310 78 I CB 0.890 38.824 38.000 -0.110 0.000 1.404 78 I HN 0.274 nan 8.210 nan 0.000 0.496 79 Y N 4.591 124.826 120.300 -0.109 0.000 2.361 79 Y HA 0.670 5.220 4.550 -0.000 0.000 0.328 79 Y C -0.215 175.595 175.900 -0.149 0.000 1.044 79 Y CA -0.365 57.660 58.100 -0.125 0.000 1.085 79 Y CB 1.825 40.226 38.460 -0.099 0.000 1.194 79 Y HN 0.654 nan 8.280 nan 0.000 0.438 80 G N 2.360 110.886 108.800 -0.457 0.000 2.368 80 G HA2 0.421 4.381 3.960 -0.000 0.000 0.293 80 G HA3 0.421 4.381 3.960 -0.000 0.000 0.293 80 G C -2.321 172.373 174.900 -0.344 0.000 1.467 80 G CA -0.823 44.106 45.100 -0.286 0.000 0.804 80 G HN 0.461 nan 8.290 nan 0.000 0.535 81 V N 1.882 121.670 119.914 -0.211 0.000 2.432 81 V HA 0.472 4.592 4.120 -0.000 0.000 0.275 81 V C 0.099 176.154 176.094 -0.065 0.000 1.043 81 V CA -0.560 61.616 62.300 -0.207 0.000 0.925 81 V CB 1.178 32.905 31.823 -0.161 0.000 0.985 81 V HN 0.823 nan 8.190 nan 0.000 0.466 82 E N 6.099 126.234 120.200 -0.108 0.000 2.204 82 E HA 0.414 4.764 4.350 -0.000 0.000 0.276 82 E C -1.423 175.095 176.600 -0.136 0.000 0.974 82 E CA -0.665 55.700 56.400 -0.058 0.000 0.815 82 E CB 2.030 31.660 29.700 -0.116 0.000 1.119 82 E HN 0.602 nan 8.360 nan 0.000 0.393 83 Y N 0.741 120.858 120.300 -0.305 0.000 2.499 83 Y HA 0.523 5.073 4.550 -0.000 0.000 0.347 83 Y C -0.664 175.078 175.900 -0.265 0.000 0.987 83 Y CA -1.369 56.535 58.100 -0.327 0.000 1.044 83 Y CB 0.575 39.007 38.460 -0.047 0.000 1.245 83 Y HN 0.318 nan 8.280 nan 0.000 0.461 84 Y N -0.183 120.128 120.300 0.018 0.000 2.472 84 Y HA 0.135 4.685 4.550 -0.000 0.000 0.288 84 Y C 0.938 176.797 175.900 -0.069 0.000 1.154 84 Y CA 0.160 58.204 58.100 -0.093 0.000 1.238 84 Y CB -0.931 37.532 38.460 0.006 0.000 1.287 84 Y HN 0.826 nan 8.280 nan 0.000 0.524 85 H N 2.748 121.894 119.070 0.127 0.000 3.248 85 H HA 0.143 4.699 4.556 -0.000 0.000 0.258 85 H C -0.049 175.327 175.328 0.080 0.000 0.923 85 H CA 0.271 56.368 56.048 0.082 0.000 1.416 85 H CB -0.794 29.026 29.762 0.097 0.000 1.523 85 H HN 0.337 nan 8.280 nan 0.000 0.528 86 L N 3.134 124.149 121.223 -0.347 0.000 3.330 86 L HA -0.240 4.100 4.340 -0.000 0.000 0.507 86 L C -0.613 176.161 176.870 -0.161 0.000 1.310 86 L CA 0.178 54.845 54.840 -0.288 0.000 0.906 86 L CB -2.112 39.892 42.059 -0.092 0.000 1.811 86 L HN 0.659 nan 8.230 nan 0.000 0.791 87 c N 1.148 119.533 118.600 -0.359 0.000 2.345 87 c HA 0.784 5.353 4.570 -0.000 0.000 0.323 87 c C 0.017 173.940 174.090 -0.278 0.000 1.276 87 c CA -0.339 55.832 56.329 -0.263 0.000 1.543 87 c CB 0.619 42.919 42.510 -0.351 0.000 2.211 87 c HN 0.294 nan 8.230 nan 0.000 0.493 88 Y N 4.907 125.148 120.300 -0.100 0.000 2.509 88 Y HA 0.753 5.303 4.550 -0.000 0.000 0.341 88 Y C 0.380 176.235 175.900 -0.074 0.000 1.038 88 Y CA -0.879 57.178 58.100 -0.072 0.000 1.089 88 Y CB 1.036 39.465 38.460 -0.053 0.000 1.241 88 Y HN 0.584 nan 8.280 nan 0.000 0.468 89 L N -0.429 120.853 121.223 0.098 0.000 3.647 89 L HA 0.378 4.718 4.340 -0.000 0.000 0.218 89 L C -0.494 176.389 176.870 0.021 0.000 1.339 89 L CA -0.394 54.465 54.840 0.031 0.000 1.749 89 L CB 0.677 42.734 42.059 -0.003 0.000 1.942 89 L HN 0.619 nan 8.230 nan 0.000 0.740 90 C N 1.168 120.471 119.300 0.005 0.000 2.370 90 C HA 0.181 4.641 4.460 -0.000 0.000 0.354 90 C C 1.708 176.703 174.990 0.008 0.000 1.218 90 C CA -0.253 58.765 59.018 -0.000 0.000 2.154 90 C CB 0.833 28.567 27.740 -0.010 0.000 2.391 90 C HN 0.766 nan 8.230 nan 0.000 0.540 91 E N 2.154 122.359 120.200 0.008 0.000 2.273 91 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 91 E C 0.284 176.886 176.600 0.003 0.000 1.002 91 E CA 1.312 57.719 56.400 0.012 0.000 0.828 91 E CB -0.178 29.527 29.700 0.009 0.000 0.747 91 E HN 0.655 nan 8.360 nan 0.000 0.491 92 N N 0.697 119.395 118.700 -0.003 0.000 2.458 92 N HA 0.263 5.003 4.740 -0.000 0.000 0.274 92 N C -1.111 174.391 175.510 -0.012 0.000 1.242 92 N CA 0.169 53.214 53.050 -0.008 0.000 0.904 92 N CB 1.606 40.087 38.487 -0.009 0.000 1.206 92 N HN 0.147 nan 8.380 nan 0.000 0.510 93 A N 0.790 123.601 122.820 -0.015 0.000 2.363 93 A HA 0.397 4.717 4.320 -0.000 0.000 0.296 93 A C 0.139 177.704 177.584 -0.031 0.000 1.237 93 A CA -0.598 51.428 52.037 -0.019 0.000 0.773 93 A CB 1.244 20.236 19.000 -0.014 0.000 1.153 93 A HN 0.105 nan 8.150 nan 0.000 0.473 94 E N 1.051 121.231 120.200 -0.033 0.000 2.280 94 E HA 0.529 4.879 4.350 -0.000 0.000 0.261 94 E C -0.395 176.178 176.600 -0.046 0.000 1.088 94 E CA -0.969 55.403 56.400 -0.047 0.000 0.915 94 E CB 0.752 30.426 29.700 -0.043 0.000 1.141 94 E HN 0.590 nan 8.360 nan 0.000 0.433 95 R N -0.201 120.260 120.500 -0.065 0.000 3.423 95 R HA -0.114 4.226 4.340 -0.000 0.000 0.271 95 R C -0.385 175.900 176.300 -0.026 0.000 1.093 95 R CA 0.031 56.090 56.100 -0.067 0.000 0.730 95 R CB -2.305 27.967 30.300 -0.047 0.000 1.190 95 R HN 0.407 nan 8.270 nan 0.000 0.437 96 S N 0.047 115.719 115.700 -0.047 0.000 2.625 96 S HA 0.776 5.246 4.470 -0.000 0.000 0.262 96 S C 0.349 174.954 174.600 0.007 0.000 1.223 96 S CA -0.159 58.025 58.200 -0.027 0.000 0.993 96 S CB 1.544 64.704 63.200 -0.067 0.000 1.051 96 S HN 0.612 nan 8.310 nan 0.000 0.562 97 A N -0.274 122.536 122.820 -0.017 0.000 2.573 97 A HA 0.518 4.838 4.320 -0.000 0.000 0.312 97 A C -0.867 176.642 177.584 -0.125 0.000 1.041 97 A CA -0.777 51.275 52.037 0.025 0.000 0.880 97 A CB -0.079 18.919 19.000 -0.003 0.000 1.249 97 A HN 0.742 nan 8.150 nan 0.000 0.385 98 c N 1.698 120.165 118.600 -0.223 0.000 2.630 98 c HA 1.004 5.574 4.570 -0.000 0.000 0.346 98 c C -0.138 174.035 174.090 0.138 0.000 1.245 98 c CA -0.199 56.044 56.329 -0.144 0.000 1.804 98 c CB 1.204 43.537 42.510 -0.295 0.000 2.279 98 c HN 1.226 nan 8.230 nan 0.000 0.498 99 I N -1.535 119.173 120.570 0.231 0.000 2.842 99 I HA 0.504 4.674 4.170 -0.000 0.000 0.296 99 I C -2.232 174.019 176.117 0.224 0.000 1.538 99 I CA -0.701 60.782 61.300 0.305 0.000 0.994 99 I CB 1.356 39.415 38.000 0.098 0.000 1.372 99 I HN 0.504 nan 8.210 nan 0.000 0.478 100 Y N 2.964 123.292 120.300 0.047 0.000 2.352 100 Y HA 0.784 5.334 4.550 -0.000 0.000 0.339 100 Y C 1.074 176.966 175.900 -0.013 0.000 0.992 100 Y CA 0.359 58.462 58.100 0.006 0.000 1.100 100 Y CB 1.397 39.841 38.460 -0.026 0.000 1.192 100 Y HN 1.147 nan 8.280 nan 0.000 0.458 101 G N 1.731 110.573 108.800 0.070 0.000 2.574 101 G HA2 0.025 3.984 3.960 -0.000 0.000 0.286 101 G HA3 0.025 3.984 3.960 -0.000 0.000 0.286 101 G C 0.935 175.797 174.900 -0.063 0.000 1.212 101 G CA 0.315 45.396 45.100 -0.031 0.000 0.979 101 G HN 1.888 nan 8.290 nan 0.000 0.557 102 G N -2.596 106.164 108.800 -0.068 0.000 2.203 102 G HA2 0.102 4.062 3.960 -0.000 0.000 0.263 102 G HA3 0.102 4.062 3.960 -0.000 0.000 0.263 102 G C 0.314 175.188 174.900 -0.043 0.000 1.012 102 G CA 1.207 46.281 45.100 -0.044 0.000 0.749 102 G HN 1.903 nan 8.290 nan 0.000 0.512 103 V N 1.058 120.922 119.914 -0.084 0.000 2.448 103 V HA 0.841 4.961 4.120 -0.000 0.000 0.295 103 V C 0.399 176.549 176.094 0.094 0.000 1.025 103 V CA 0.150 62.414 62.300 -0.059 0.000 0.859 103 V CB 1.720 33.418 31.823 -0.208 0.000 0.988 103 V HN 0.925 nan 8.190 nan 0.000 0.431 104 T N 0.969 115.632 114.554 0.181 0.000 2.916 104 T HA 0.463 4.813 4.350 -0.000 0.000 0.305 104 T C -0.378 174.451 174.700 0.216 0.000 1.119 104 T CA -0.943 61.301 62.100 0.241 0.000 1.008 104 T CB 1.530 70.466 68.868 0.114 0.000 1.129 104 T HN 0.434 nan 8.240 nan 0.000 0.480 105 N N 1.465 120.271 118.700 0.176 0.000 2.239 105 N HA -0.048 4.692 4.740 -0.000 0.000 0.225 105 N C 0.649 176.240 175.510 0.136 0.000 1.283 105 N CA 0.009 53.127 53.050 0.113 0.000 0.868 105 N CB 0.399 38.907 38.487 0.034 0.000 1.098 105 N HN 0.779 nan 8.380 nan 0.000 0.436 106 H N 0.554 119.661 119.070 0.062 0.000 2.336 106 H HA -0.006 4.550 4.556 -0.000 0.000 0.307 106 H C -0.012 175.362 175.328 0.076 0.000 1.056 106 H CA 0.348 56.438 56.048 0.071 0.000 1.471 106 H CB 0.139 29.948 29.762 0.079 0.000 1.502 106 H HN 0.679 nan 8.280 nan 0.000 0.630 107 E N 1.884 122.310 120.200 0.377 0.000 2.481 107 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 107 E C 0.287 176.955 176.600 0.113 0.000 0.992 107 E CA 0.608 57.158 56.400 0.250 0.000 0.938 107 E CB -0.256 29.542 29.700 0.163 0.000 0.933 107 E HN 0.630 nan 8.360 nan 0.000 0.453 108 G N 3.301 112.151 108.800 0.082 0.000 2.296 108 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.263 108 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.263 108 G C 0.231 175.153 174.900 0.037 0.000 0.887 108 G CA 0.833 45.961 45.100 0.047 0.000 1.318 108 G HN 0.903 nan 8.290 nan 0.000 0.403 109 N N -0.836 117.885 118.700 0.034 0.000 2.180 109 N HA -0.079 4.661 4.740 -0.000 0.000 0.221 109 N C -0.338 175.190 175.510 0.030 0.000 1.456 109 N CA 0.359 53.422 53.050 0.021 0.000 1.302 109 N CB -0.356 38.136 38.487 0.009 0.000 1.068 109 N HN 0.855 nan 8.380 nan 0.000 0.681 110 H N 0.731 119.747 119.070 -0.089 0.000 2.489 110 H HA 0.536 5.092 4.556 -0.000 0.000 0.343 110 H C -0.492 174.802 175.328 -0.057 0.000 1.086 110 H CA -0.725 55.261 56.048 -0.102 0.000 1.198 110 H CB 1.153 30.807 29.762 -0.179 0.000 1.490 110 H HN -0.027 nan 8.280 nan 0.000 0.504 111 L N 3.033 124.411 121.223 0.259 0.000 2.448 111 L HA 0.145 4.485 4.340 -0.000 0.000 0.258 111 L C 1.290 178.157 176.870 -0.006 0.000 1.104 111 L CA -0.750 54.139 54.840 0.081 0.000 0.800 111 L CB 1.172 43.270 42.059 0.065 0.000 1.241 111 L HN 0.760 nan 8.230 nan 0.000 0.472 112 E N 0.624 120.813 120.200 -0.018 0.000 2.011 112 E HA 0.062 4.411 4.350 -0.000 0.000 0.191 112 E C -0.151 176.442 176.600 -0.012 0.000 0.979 112 E CA 1.103 57.482 56.400 -0.035 0.000 0.822 112 E CB 0.069 29.755 29.700 -0.024 0.000 0.782 112 E HN 0.246 nan 8.360 nan 0.000 0.459 113 I N 2.113 122.682 120.570 -0.001 0.000 2.354 113 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 113 I C -2.339 173.783 176.117 0.009 0.000 0.989 113 I CA -2.563 58.740 61.300 0.004 0.000 1.188 113 I CB 0.978 38.976 38.000 -0.003 0.000 1.342 113 I HN -0.170 nan 8.210 nan 0.000 0.457 114 P HA -0.055 nan 4.420 nan 0.000 0.255 114 P C -0.585 176.708 177.300 -0.012 0.000 1.173 114 P CA -0.137 62.966 63.100 0.005 0.000 0.780 114 P CB 0.153 31.857 31.700 0.006 0.000 0.758 115 K N 4.647 125.037 120.400 -0.018 0.000 2.338 115 K HA 0.082 4.402 4.320 -0.000 0.000 0.290 115 K C -0.108 176.465 176.600 -0.046 0.000 1.069 115 K CA 0.123 56.393 56.287 -0.029 0.000 0.941 115 K CB -0.027 32.457 32.500 -0.027 0.000 1.023 115 K HN 0.224 nan 8.250 nan 0.000 0.477 116 K N 4.629 124.998 120.400 -0.052 0.000 2.270 116 K HA 0.259 4.579 4.320 -0.000 0.000 0.276 116 K C -0.113 176.430 176.600 -0.095 0.000 1.023 116 K CA -0.191 56.051 56.287 -0.074 0.000 0.955 116 K CB 0.739 33.197 32.500 -0.071 0.000 0.975 116 K HN 0.539 nan 8.250 nan 0.000 0.471 117 I N 2.120 122.612 120.570 -0.130 0.000 2.569 117 I HA 0.224 4.394 4.170 -0.000 0.000 0.296 117 I C -0.368 175.608 176.117 -0.235 0.000 1.028 117 I CA -1.304 59.902 61.300 -0.157 0.000 1.082 117 I CB 2.070 39.981 38.000 -0.149 0.000 1.264 117 I HN 0.189 nan 8.210 nan 0.000 0.429 118 V N 6.246 126.022 119.914 -0.229 0.000 2.481 118 V HA 0.367 4.486 4.120 -0.000 0.000 0.286 118 V C -0.003 175.877 176.094 -0.356 0.000 1.042 118 V CA -0.591 61.533 62.300 -0.293 0.000 0.928 118 V CB 1.775 33.480 31.823 -0.197 0.000 0.986 118 V HN 0.388 nan 8.190 nan 0.000 0.462 119 V N 4.953 124.542 119.914 -0.542 0.000 2.495 119 V HA 0.425 4.545 4.120 -0.000 0.000 0.298 119 V C -0.053 175.840 176.094 -0.336 0.000 1.031 119 V CA -1.023 60.972 62.300 -0.509 0.000 0.871 119 V CB 1.830 33.185 31.823 -0.780 0.000 0.988 119 V HN 0.812 nan 8.190 nan 0.000 0.432 120 K N 3.488 123.756 120.400 -0.220 0.000 2.234 120 K HA 0.621 4.941 4.320 -0.000 0.000 0.277 120 K C -0.951 175.551 176.600 -0.164 0.000 1.038 120 K CA -0.469 55.720 56.287 -0.164 0.000 0.888 120 K CB 1.887 34.285 32.500 -0.169 0.000 1.091 120 K HN 0.435 nan 8.250 nan 0.000 0.467 121 V N 2.131 121.994 119.914 -0.085 0.000 2.532 121 V HA 0.248 4.368 4.120 -0.000 0.000 0.295 121 V C -0.218 175.769 176.094 -0.179 0.000 1.041 121 V CA -0.566 61.681 62.300 -0.088 0.000 0.926 121 V CB 1.739 33.596 31.823 0.057 0.000 0.992 121 V HN 0.730 nan 8.190 nan 0.000 0.457 122 S N 5.219 120.757 115.700 -0.269 0.000 2.745 122 S HA 0.552 5.021 4.470 -0.000 0.000 0.283 122 S C -0.475 174.058 174.600 -0.112 0.000 1.170 122 S CA -0.317 57.725 58.200 -0.263 0.000 1.119 122 S CB 0.598 63.468 63.200 -0.550 0.000 1.035 122 S HN 0.533 nan 8.310 nan 0.000 0.483 123 I N 2.881 123.435 120.570 -0.026 0.000 2.301 123 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 123 I C -0.385 175.746 176.117 0.025 0.000 1.046 123 I CA -0.251 61.076 61.300 0.045 0.000 1.282 123 I CB 0.469 38.511 38.000 0.070 0.000 1.409 123 I HN 0.522 nan 8.210 nan 0.000 0.484 124 D N 5.892 126.318 120.400 0.043 0.000 2.705 124 D HA -0.184 4.456 4.640 -0.000 0.000 0.240 124 D C 1.105 177.420 176.300 0.025 0.000 1.137 124 D CA 1.502 55.523 54.000 0.035 0.000 0.677 124 D CB -0.946 39.864 40.800 0.016 0.000 1.049 124 D HN 1.081 nan 8.370 nan 0.000 0.427 125 G N -0.730 108.089 108.800 0.033 0.000 2.347 125 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.247 125 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.247 125 G C 0.554 175.448 174.900 -0.012 0.000 1.037 125 G CA 0.379 45.496 45.100 0.027 0.000 0.622 125 G HN 0.843 nan 8.290 nan 0.000 0.521 126 I N -1.294 119.263 120.570 -0.020 0.000 2.353 126 I HA 0.591 4.761 4.170 -0.000 0.000 0.293 126 I C 0.552 176.637 176.117 -0.053 0.000 0.992 126 I CA -0.826 60.455 61.300 -0.031 0.000 1.268 126 I CB 1.681 39.671 38.000 -0.017 0.000 1.387 126 I HN 0.082 nan 8.210 nan 0.000 0.478 127 Q N 4.400 124.159 119.800 -0.067 0.000 3.223 127 Q HA 0.106 4.446 4.340 -0.000 0.000 0.299 127 Q C 0.500 176.475 176.000 -0.041 0.000 1.385 127 Q CA -0.172 55.582 55.803 -0.081 0.000 0.942 127 Q CB 0.293 28.977 28.738 -0.090 0.000 1.748 127 Q HN 0.955 nan 8.270 nan 0.000 0.523 128 S N 1.111 116.796 115.700 -0.025 0.000 2.423 128 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 128 S C 0.534 175.139 174.600 0.009 0.000 1.028 128 S CA 1.507 59.705 58.200 -0.004 0.000 1.000 128 S CB -0.392 62.812 63.200 0.007 0.000 0.797 128 S HN 0.653 nan 8.310 nan 0.000 0.487 129 L N -4.325 116.908 121.223 0.017 0.000 3.064 129 L HA 0.810 5.150 4.340 -0.000 0.000 0.282 129 L C -1.231 175.684 176.870 0.075 0.000 1.045 129 L CA -0.868 54.002 54.840 0.049 0.000 0.986 129 L CB 1.358 43.464 42.059 0.077 0.000 1.571 129 L HN -0.215 nan 8.230 nan 0.000 0.377 130 S N -0.443 115.334 115.700 0.128 0.000 2.552 130 S HA 0.912 5.382 4.470 -0.000 0.000 0.272 130 S C -1.347 173.392 174.600 0.233 0.000 1.150 130 S CA -0.290 57.988 58.200 0.131 0.000 0.849 130 S CB 1.659 64.849 63.200 -0.017 0.000 1.113 130 S HN 1.227 nan 8.310 nan 0.000 0.458 131 F N -0.906 118.992 119.950 -0.086 0.000 2.754 131 F HA 0.886 5.413 4.527 -0.000 0.000 0.320 131 F C -1.578 174.097 175.800 -0.209 0.000 1.156 131 F CA -1.109 56.794 58.000 -0.162 0.000 0.950 131 F CB 0.344 39.172 39.000 -0.286 0.000 1.388 131 F HN 0.330 nan 8.300 nan 0.000 0.485 132 D N 1.216 121.477 120.400 -0.232 0.000 2.340 132 D HA 0.693 5.333 4.640 -0.000 0.000 0.240 132 D C -0.596 175.563 176.300 -0.234 0.000 1.001 132 D CA -0.089 53.745 54.000 -0.277 0.000 0.888 132 D CB 2.377 43.088 40.800 -0.148 0.000 1.310 132 D HN 0.824 nan 8.370 nan 0.000 0.474 133 I N -2.798 117.641 120.570 -0.218 0.000 2.769 133 I HA 0.557 4.727 4.170 -0.000 0.000 0.298 133 I C -0.414 175.644 176.117 -0.098 0.000 1.128 133 I CA -0.881 60.340 61.300 -0.130 0.000 1.031 133 I CB 2.571 40.500 38.000 -0.119 0.000 1.235 133 I HN 0.079 nan 8.210 nan 0.000 0.423 134 E N 1.715 121.880 120.200 -0.059 0.000 2.446 134 E HA 0.748 5.097 4.350 -0.000 0.000 0.251 134 E C -0.693 175.869 176.600 -0.064 0.000 1.087 134 E CA -0.876 55.494 56.400 -0.051 0.000 0.937 134 E CB 1.888 31.573 29.700 -0.025 0.000 1.254 134 E HN 0.733 nan 8.360 nan 0.000 0.479 135 T N -0.863 113.655 114.554 -0.060 0.000 2.913 135 T HA 0.087 4.437 4.350 -0.000 0.000 0.341 135 T C -0.904 173.761 174.700 -0.057 0.000 1.855 135 T CA -0.631 61.413 62.100 -0.093 0.000 1.049 135 T CB 0.393 69.188 68.868 -0.121 0.000 1.769 135 T HN 0.521 nan 8.240 nan 0.000 0.511 136 N N 0.995 119.646 118.700 -0.083 0.000 2.482 136 N HA 0.119 4.859 4.740 -0.000 0.000 0.179 136 N C -0.015 175.485 175.510 -0.017 0.000 1.039 136 N CA 0.119 53.161 53.050 -0.013 0.000 0.884 136 N CB 0.093 38.505 38.487 -0.126 0.000 1.113 136 N HN 0.536 nan 8.380 nan 0.000 0.440 137 K N 1.791 122.120 120.400 -0.117 0.000 2.489 137 K HA 0.053 4.373 4.320 -0.000 0.000 0.278 137 K C 0.855 177.437 176.600 -0.031 0.000 1.000 137 K CA 0.326 56.561 56.287 -0.087 0.000 1.012 137 K CB 1.168 33.599 32.500 -0.115 0.000 0.903 137 K HN 0.090 nan 8.250 nan 0.000 0.485 138 K N 1.287 121.683 120.400 -0.007 0.000 2.186 138 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 138 K C 0.319 176.922 176.600 0.005 0.000 1.052 138 K CA 0.798 57.088 56.287 0.004 0.000 0.965 138 K CB 0.240 32.747 32.500 0.012 0.000 0.746 138 K HN 0.442 nan 8.250 nan 0.000 0.457 139 M N 1.786 121.389 119.600 0.005 0.000 2.134 139 M HA 0.221 4.701 4.480 -0.000 0.000 0.310 139 M C -0.583 175.722 176.300 0.009 0.000 0.966 139 M CA -0.925 54.387 55.300 0.020 0.000 0.922 139 M CB 1.441 34.061 32.600 0.034 0.000 1.537 139 M HN -0.198 nan 8.290 nan 0.000 0.424 140 V N 0.771 120.694 119.914 0.015 0.000 2.769 140 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 140 V C 0.342 176.452 176.094 0.027 0.000 1.058 140 V CA -0.772 61.525 62.300 -0.005 0.000 0.952 140 V CB 1.429 33.237 31.823 -0.026 0.000 1.019 140 V HN 0.914 nan 8.190 nan 0.000 0.445 141 T N 1.009 115.565 114.554 0.005 0.000 2.919 141 T HA 0.527 4.877 4.350 -0.000 0.000 0.302 141 T C 1.349 176.068 174.700 0.032 0.000 1.031 141 T CA 0.275 62.381 62.100 0.009 0.000 1.127 141 T CB 1.262 70.120 68.868 -0.016 0.000 0.952 141 T HN 1.627 nan 8.240 nan 0.000 0.540 142 A N 2.181 125.019 122.820 0.029 0.000 1.908 142 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 142 A C 2.372 180.027 177.584 0.118 0.000 1.181 142 A CA 2.125 54.196 52.037 0.056 0.000 0.627 142 A CB -1.262 17.700 19.000 -0.063 0.000 0.818 142 A HN 1.026 nan 8.150 nan 0.000 0.445 143 Q N -0.534 119.206 119.800 -0.100 0.000 1.906 143 Q HA -0.334 4.006 4.340 -0.000 0.000 0.221 143 Q C 2.001 178.011 176.000 0.017 0.000 1.021 143 Q CA 2.577 58.164 55.803 -0.360 0.000 0.880 143 Q CB -0.350 28.006 28.738 -0.637 0.000 0.966 143 Q HN 0.767 nan 8.270 nan 0.000 0.418 144 E N -0.346 119.906 120.200 0.087 0.000 2.239 144 E HA -0.327 4.023 4.350 -0.000 0.000 0.240 144 E C 1.921 178.637 176.600 0.194 0.000 1.079 144 E CA 2.531 58.995 56.400 0.107 0.000 0.991 144 E CB -0.548 28.908 29.700 -0.407 0.000 0.863 144 E HN 0.441 nan 8.360 nan 0.000 0.491 145 L N 0.401 121.711 121.223 0.146 0.000 1.952 145 L HA -0.304 4.036 4.340 -0.000 0.000 0.231 145 L C 2.632 179.691 176.870 0.316 0.000 1.088 145 L CA 1.804 56.766 54.840 0.203 0.000 0.802 145 L CB -1.128 41.092 42.059 0.268 0.000 0.903 145 L HN 0.380 nan 8.230 nan 0.000 0.439 146 D N -1.035 119.664 120.400 0.499 0.000 2.345 146 D HA -0.325 4.315 4.640 -0.000 0.000 0.190 146 D C 1.846 178.439 176.300 0.489 0.000 1.024 146 D CA 2.092 56.452 54.000 0.599 0.000 0.893 146 D CB -0.250 41.068 40.800 0.864 0.000 0.907 146 D HN 0.429 nan 8.370 nan 0.000 0.452 147 Y N 1.149 121.676 120.300 0.379 0.000 2.062 147 Y HA -0.148 4.402 4.550 -0.000 0.000 0.272 147 Y C 2.403 178.473 175.900 0.283 0.000 1.117 147 Y CA 2.332 60.653 58.100 0.367 0.000 1.095 147 Y CB -0.671 37.948 38.460 0.264 0.000 0.985 147 Y HN -0.110 nan 8.280 nan 0.000 0.479 148 K N -0.336 120.089 120.400 0.042 0.000 2.127 148 K HA -0.262 4.058 4.320 -0.000 0.000 0.212 148 K C 1.967 178.572 176.600 0.008 0.000 1.050 148 K CA 2.219 58.476 56.287 -0.050 0.000 0.929 148 K CB -0.775 31.794 32.500 0.115 0.000 0.715 148 K HN 0.290 nan 8.250 nan 0.000 0.457 149 V N 1.213 121.196 119.914 0.116 0.000 2.233 149 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 149 V C 2.341 178.494 176.094 0.099 0.000 1.050 149 V CA 1.870 64.312 62.300 0.237 0.000 1.010 149 V CB -0.521 31.436 31.823 0.223 0.000 0.637 149 V HN 0.321 nan 8.190 nan 0.000 0.444 150 R N 0.113 120.574 120.500 -0.065 0.000 2.075 150 R HA -0.209 4.131 4.340 -0.000 0.000 0.230 150 R C 2.391 178.510 176.300 -0.302 0.000 1.140 150 R CA 1.760 57.667 56.100 -0.322 0.000 0.928 150 R CB -0.599 29.436 30.300 -0.442 0.000 0.834 150 R HN 0.323 nan 8.270 nan 0.000 0.429 151 K N 0.639 120.842 120.400 -0.329 0.000 2.066 151 K HA -0.297 4.023 4.320 -0.000 0.000 0.221 151 K C 1.875 178.347 176.600 -0.213 0.000 1.056 151 K CA 2.034 58.111 56.287 -0.350 0.000 0.950 151 K CB -0.979 31.131 32.500 -0.650 0.000 0.726 151 K HN 0.203 nan 8.250 nan 0.000 0.456 152 Y N 1.439 121.569 120.300 -0.282 0.000 2.009 152 Y HA -0.321 4.229 4.550 -0.000 0.000 0.260 152 Y C 2.483 178.167 175.900 -0.361 0.000 1.118 152 Y CA 3.548 61.470 58.100 -0.297 0.000 1.087 152 Y CB -1.348 36.903 38.460 -0.348 0.000 0.970 152 Y HN 0.445 nan 8.280 nan 0.000 0.481 153 T N -0.869 113.426 114.554 -0.431 0.000 2.755 153 T HA -0.315 4.035 4.350 -0.000 0.000 0.266 153 T C 1.938 176.380 174.700 -0.431 0.000 1.041 153 T CA 2.244 64.050 62.100 -0.491 0.000 1.147 153 T CB -1.223 67.428 68.868 -0.361 0.000 0.847 153 T HN 0.511 nan 8.240 nan 0.000 0.478 154 I N 1.316 121.650 120.570 -0.392 0.000 2.394 154 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 154 I C 2.171 178.172 176.117 -0.193 0.000 1.136 154 I CA 1.438 62.564 61.300 -0.290 0.000 1.425 154 I CB -0.296 37.543 38.000 -0.269 0.000 1.079 154 I HN 0.218 nan 8.210 nan 0.000 0.425 155 D N 0.085 120.335 120.400 -0.251 0.000 2.346 155 D HA -0.007 4.633 4.640 -0.000 0.000 0.206 155 D C 1.536 177.686 176.300 -0.249 0.000 1.001 155 D CA 0.589 54.473 54.000 -0.193 0.000 0.871 155 D CB 0.076 40.776 40.800 -0.167 0.000 0.943 155 D HN 0.361 nan 8.370 nan 0.000 0.518 156 N N -0.021 118.433 118.700 -0.410 0.000 2.460 156 N HA 0.015 4.755 4.740 -0.000 0.000 0.193 156 N C 0.898 176.241 175.510 -0.279 0.000 1.080 156 N CA 0.295 53.098 53.050 -0.412 0.000 0.869 156 N CB 0.832 38.874 38.487 -0.740 0.000 1.201 156 N HN -0.075 nan 8.380 nan 0.000 0.457 157 K N 1.441 121.680 120.400 -0.269 0.000 2.646 157 K HA 0.176 4.496 4.320 -0.000 0.000 0.206 157 K C -0.429 176.178 176.600 0.011 0.000 1.069 157 K CA -0.191 56.035 56.287 -0.102 0.000 1.067 157 K CB 0.754 33.193 32.500 -0.101 0.000 0.807 157 K HN -0.047 nan 8.250 nan 0.000 0.482 158 Q N 0.293 120.075 119.800 -0.029 0.000 2.406 158 Q HA -0.224 4.116 4.340 -0.000 0.000 0.339 158 Q C 0.914 176.967 176.000 0.088 0.000 1.337 158 Q CA 0.261 56.093 55.803 0.049 0.000 0.985 158 Q CB -2.072 26.725 28.738 0.099 0.000 1.216 158 Q HN 0.292 nan 8.270 nan 0.000 0.415 159 L N -0.505 120.630 121.223 -0.146 0.000 1.924 159 L HA -0.125 4.215 4.340 -0.000 0.000 0.222 159 L C 0.658 177.520 176.870 -0.013 0.000 1.081 159 L CA 1.952 56.581 54.840 -0.353 0.000 0.780 159 L CB -0.193 41.367 42.059 -0.832 0.000 0.891 159 L HN 0.486 nan 8.230 nan 0.000 0.434 160 Y N -1.217 119.090 120.300 0.012 0.000 2.458 160 Y HA 0.525 5.075 4.550 -0.000 0.000 0.322 160 Y C 0.458 176.488 175.900 0.218 0.000 1.259 160 Y CA -0.707 57.469 58.100 0.126 0.000 1.302 160 Y CB 1.220 39.768 38.460 0.146 0.000 1.314 160 Y HN 0.286 nan 8.280 nan 0.000 0.509 161 T N -2.450 112.273 114.554 0.283 0.000 2.769 161 T HA 0.130 4.480 4.350 -0.000 0.000 0.306 161 T C -0.916 173.471 174.700 -0.523 0.000 1.400 161 T CA -1.217 60.781 62.100 -0.170 0.000 1.007 161 T CB 1.248 70.082 68.868 -0.057 0.000 1.392 161 T HN 0.586 nan 8.240 nan 0.000 0.500 162 N N 0.972 119.163 118.700 -0.848 0.000 3.027 162 N HA 0.401 5.141 4.740 -0.000 0.000 0.309 162 N C 0.525 175.955 175.510 -0.132 0.000 1.222 162 N CA 1.309 54.089 53.050 -0.450 0.000 1.187 162 N CB -0.957 37.334 38.487 -0.327 0.000 1.458 162 N HN 1.120 nan 8.380 nan 0.000 0.535 163 G N 1.493 110.262 108.800 -0.052 0.000 2.373 163 G HA2 0.007 3.967 3.960 -0.000 0.000 0.250 163 G HA3 0.007 3.967 3.960 -0.000 0.000 0.250 163 G C -3.124 171.813 174.900 0.061 0.000 1.304 163 G CA -0.842 44.267 45.100 0.014 0.000 0.948 163 G HN 0.237 nan 8.290 nan 0.000 0.474 164 P HA 0.372 nan 4.420 nan 0.000 0.267 164 P C -0.147 177.240 177.300 0.145 0.000 1.200 164 P CA 0.255 63.414 63.100 0.099 0.000 0.772 164 P CB 1.131 32.870 31.700 0.065 0.000 0.855 165 S N 1.413 117.241 115.700 0.214 0.000 2.585 165 S HA 0.155 4.625 4.470 -0.000 0.000 0.277 165 S C 1.182 175.941 174.600 0.265 0.000 1.241 165 S CA -0.628 57.765 58.200 0.321 0.000 1.041 165 S CB 0.396 63.920 63.200 0.541 0.000 0.987 165 S HN 0.421 nan 8.310 nan 0.000 0.512 166 K N 2.263 122.850 120.400 0.312 0.000 2.283 166 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 166 K C -0.572 176.017 176.600 -0.019 0.000 1.048 166 K CA 1.086 57.448 56.287 0.125 0.000 0.948 166 K CB -0.008 32.556 32.500 0.108 0.000 0.742 166 K HN 0.658 nan 8.250 nan 0.000 0.458 167 Y N -0.739 119.654 120.300 0.155 0.000 2.631 167 Y HA 0.238 4.788 4.550 -0.000 0.000 0.328 167 Y C 1.057 176.993 175.900 0.061 0.000 1.118 167 Y CA -1.190 56.997 58.100 0.144 0.000 1.206 167 Y CB 1.305 39.916 38.460 0.252 0.000 1.337 167 Y HN -0.148 nan 8.280 nan 0.000 0.515 168 E N 0.013 120.276 120.200 0.106 0.000 2.306 168 E HA 0.110 4.460 4.350 -0.000 0.000 0.201 168 E C -0.394 175.947 176.600 -0.432 0.000 0.874 168 E CA 0.689 56.995 56.400 -0.156 0.000 0.972 168 E CB 0.538 30.193 29.700 -0.075 0.000 0.957 168 E HN 0.639 nan 8.360 nan 0.000 0.492 169 T N -1.853 112.628 114.554 -0.122 0.000 2.916 169 T HA 0.807 5.156 4.350 -0.000 0.000 0.298 169 T C -0.123 174.773 174.700 0.327 0.000 1.031 169 T CA -0.418 61.672 62.100 -0.017 0.000 0.993 169 T CB 1.742 70.637 68.868 0.045 0.000 1.045 169 T HN 0.161 nan 8.240 nan 0.000 0.454 170 G N 1.818 110.956 108.800 0.563 0.000 2.732 170 G HA2 0.633 4.593 3.960 -0.000 0.000 0.296 170 G HA3 0.633 4.593 3.960 -0.000 0.000 0.296 170 G C -1.859 172.991 174.900 -0.084 0.000 1.448 170 G CA -0.921 44.321 45.100 0.237 0.000 0.911 170 G HN 1.328 nan 8.290 nan 0.000 0.528 171 Y N -0.059 119.867 120.300 -0.624 0.000 2.552 171 Y HA 0.771 5.321 4.550 -0.000 0.000 0.337 171 Y C -1.281 174.194 175.900 -0.709 0.000 1.094 171 Y CA -1.753 55.947 58.100 -0.666 0.000 1.028 171 Y CB 1.440 39.749 38.460 -0.251 0.000 1.321 171 Y HN 0.682 nan 8.280 nan 0.000 0.456 172 I N 3.884 124.297 120.570 -0.262 0.000 2.392 172 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 172 I C -0.950 175.377 176.117 0.349 0.000 0.985 172 I CA -0.785 60.538 61.300 0.040 0.000 1.221 172 I CB 1.170 39.425 38.000 0.426 0.000 1.366 172 I HN 0.859 nan 8.210 nan 0.000 0.467 173 K N 6.603 127.134 120.400 0.218 0.000 2.259 173 K HA 0.488 4.808 4.320 -0.000 0.000 0.252 173 K C -1.854 174.774 176.600 0.047 0.000 0.936 173 K CA -0.528 55.953 56.287 0.323 0.000 0.810 173 K CB 1.386 34.071 32.500 0.308 0.000 1.143 173 K HN 0.414 nan 8.250 nan 0.000 0.427 174 F N 3.391 123.255 119.950 -0.144 0.000 2.492 174 F HA 0.532 5.059 4.527 -0.000 0.000 0.327 174 F C 0.069 175.634 175.800 -0.392 0.000 1.079 174 F CA -0.875 56.945 58.000 -0.300 0.000 0.967 174 F CB 1.465 40.194 39.000 -0.452 0.000 1.169 174 F HN 0.243 nan 8.300 nan 0.000 0.472 175 I N 3.831 124.329 120.570 -0.120 0.000 2.517 175 I HA 0.278 4.448 4.170 -0.000 0.000 0.280 175 I C -2.728 173.331 176.117 -0.097 0.000 1.061 175 I CA -1.874 59.349 61.300 -0.129 0.000 1.091 175 I CB 1.889 39.843 38.000 -0.077 0.000 1.205 175 I HN 0.254 nan 8.210 nan 0.000 0.459 176 P HA 0.132 nan 4.420 nan 0.000 0.278 176 P C 0.438 177.717 177.300 -0.035 0.000 1.238 176 P CA -0.602 62.466 63.100 -0.053 0.000 0.794 176 P CB 1.056 32.728 31.700 -0.048 0.000 0.955 177 K N 2.639 123.028 120.400 -0.018 0.000 2.365 177 K HA -0.098 4.222 4.320 -0.000 0.000 0.199 177 K C 0.417 177.013 176.600 -0.007 0.000 1.045 177 K CA 1.809 58.088 56.287 -0.014 0.000 0.962 177 K CB -0.276 32.218 32.500 -0.010 0.000 0.759 177 K HN 0.591 nan 8.250 nan 0.000 0.469 178 N N -1.395 117.305 118.700 -0.001 0.000 2.067 178 N HA 0.036 4.776 4.740 -0.000 0.000 0.227 178 N C 0.207 175.724 175.510 0.012 0.000 1.348 178 N CA -0.465 52.589 53.050 0.006 0.000 0.879 178 N CB 0.334 38.827 38.487 0.010 0.000 1.109 178 N HN -0.169 nan 8.380 nan 0.000 0.501 179 K N 0.822 121.229 120.400 0.012 0.000 2.502 179 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 179 K C -0.511 176.097 176.600 0.012 0.000 1.043 179 K CA -0.596 55.707 56.287 0.027 0.000 0.999 179 K CB 0.693 33.224 32.500 0.052 0.000 1.343 179 K HN 0.173 nan 8.250 nan 0.000 0.513 180 E N -0.075 120.147 120.200 0.036 0.000 2.314 180 E HA 0.251 4.601 4.350 -0.000 0.000 0.262 180 E C -0.617 175.959 176.600 -0.040 0.000 1.093 180 E CA -0.668 55.751 56.400 0.031 0.000 0.908 180 E CB 1.078 30.827 29.700 0.082 0.000 1.091 180 E HN 0.616 nan 8.360 nan 0.000 0.425 181 S N 0.810 116.479 115.700 -0.051 0.000 2.672 181 S HA 0.684 5.154 4.470 -0.000 0.000 0.276 181 S C -0.460 174.121 174.600 -0.032 0.000 1.207 181 S CA -0.741 57.356 58.200 -0.171 0.000 1.002 181 S CB 0.431 63.596 63.200 -0.058 0.000 0.998 181 S HN 0.489 nan 8.310 nan 0.000 0.542 182 F N -2.869 117.156 119.950 0.125 0.000 2.985 182 F HA 0.873 5.400 4.527 -0.000 0.000 0.322 182 F C -1.638 174.258 175.800 0.161 0.000 1.187 182 F CA -1.757 56.280 58.000 0.062 0.000 0.910 182 F CB 0.551 39.500 39.000 -0.085 0.000 1.411 182 F HN 0.896 nan 8.300 nan 0.000 0.492 183 W N -0.689 120.831 121.300 0.366 0.000 2.989 183 W HA 0.715 5.375 4.660 -0.000 0.000 0.344 183 W C -2.817 173.908 176.519 0.342 0.000 1.233 183 W CA -2.044 55.420 57.345 0.198 0.000 1.187 183 W CB 0.853 30.408 29.460 0.158 0.000 1.443 183 W HN 0.653 nan 8.180 nan 0.000 0.573 184 F N 1.641 121.977 119.950 0.643 0.000 2.529 184 F HA 0.162 4.689 4.527 -0.000 0.000 0.320 184 F C 0.423 176.614 175.800 0.650 0.000 1.118 184 F CA -1.022 57.234 58.000 0.427 0.000 0.915 184 F CB 1.956 41.204 39.000 0.414 0.000 1.161 184 F HN 0.093 nan 8.300 nan 0.000 0.445 185 D N 3.963 124.806 120.400 0.739 0.000 2.338 185 D HA 0.059 4.698 4.640 -0.000 0.000 0.255 185 D C 0.946 177.568 176.300 0.536 0.000 1.237 185 D CA 0.177 54.522 54.000 0.574 0.000 0.883 185 D CB 0.452 41.401 40.800 0.248 0.000 1.087 185 D HN 0.547 nan 8.370 nan 0.000 0.485 186 F N 2.497 122.616 119.950 0.281 0.000 2.346 186 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 186 F C 0.617 176.129 175.800 -0.481 0.000 1.070 186 F CA 0.426 58.391 58.000 -0.058 0.000 1.407 186 F CB 0.121 38.964 39.000 -0.261 0.000 1.072 186 F HN 0.253 nan 8.300 nan 0.000 0.543 187 F N 0.033 120.064 119.950 0.136 0.000 2.508 187 F HA 0.392 4.918 4.527 -0.000 0.000 0.325 187 F C -2.161 173.485 175.800 -0.256 0.000 1.090 187 F CA -3.272 54.657 58.000 -0.118 0.000 0.945 187 F CB 0.886 39.910 39.000 0.039 0.000 1.156 187 F HN -0.372 nan 8.300 nan 0.000 0.463 188 P HA 0.160 nan 4.420 nan 0.000 0.276 188 P C -0.715 176.763 177.300 0.298 0.000 1.252 188 P CA -0.394 62.546 63.100 -0.267 0.000 0.802 188 P CB 1.087 32.097 31.700 -1.151 0.000 1.035 189 E N 1.243 121.661 120.200 0.362 0.000 2.425 189 E HA -0.033 4.317 4.350 -0.000 0.000 0.258 189 E C -1.524 175.211 176.600 0.225 0.000 1.151 189 E CA -1.108 55.383 56.400 0.150 0.000 0.958 189 E CB -0.494 29.250 29.700 0.074 0.000 0.968 189 E HN 0.366 nan 8.360 nan 0.000 0.451 190 P HA -0.185 nan 4.420 nan 0.000 0.216 190 P C -0.568 176.838 177.300 0.177 0.000 1.154 190 P CA 1.525 64.711 63.100 0.144 0.000 0.865 190 P CB 0.260 31.997 31.700 0.061 0.000 0.789 191 E N -0.977 119.307 120.200 0.141 0.000 2.185 191 E HA 0.421 4.771 4.350 -0.000 0.000 0.261 191 E C -0.633 176.027 176.600 0.101 0.000 0.879 191 E CA -0.654 55.769 56.400 0.039 0.000 0.756 191 E CB 1.097 30.792 29.700 -0.008 0.000 1.152 191 E HN 0.071 nan 8.360 nan 0.000 0.416 192 F N -0.343 119.621 119.950 0.022 0.000 2.950 192 F HA 0.755 5.282 4.527 -0.000 0.000 0.327 192 F C -0.795 175.029 175.800 0.041 0.000 1.197 192 F CA -0.863 57.157 58.000 0.034 0.000 0.954 192 F CB 1.334 40.347 39.000 0.022 0.000 1.442 192 F HN 0.184 nan 8.300 nan 0.000 0.509 193 T N -2.556 112.192 114.554 0.324 0.000 2.894 193 T HA 0.319 4.669 4.350 -0.000 0.000 0.309 193 T C -0.042 174.918 174.700 0.433 0.000 1.208 193 T CA -0.638 61.611 62.100 0.249 0.000 1.016 193 T CB 1.967 70.953 68.868 0.197 0.000 1.192 193 T HN 0.824 nan 8.240 nan 0.000 0.491 194 Q N 1.118 121.129 119.800 0.351 0.000 1.998 194 Q HA -0.184 4.156 4.340 -0.000 0.000 0.209 194 Q C 2.579 178.565 176.000 -0.023 0.000 1.002 194 Q CA 2.625 58.561 55.803 0.221 0.000 0.858 194 Q CB -0.570 28.316 28.738 0.247 0.000 0.932 194 Q HN 0.958 nan 8.270 nan 0.000 0.416 195 S N 1.450 117.135 115.700 -0.025 0.000 2.435 195 S HA -0.357 4.113 4.470 -0.000 0.000 0.250 195 S C 1.880 176.370 174.600 -0.183 0.000 1.065 195 S CA 1.834 59.910 58.200 -0.206 0.000 1.243 195 S CB -0.763 62.615 63.200 0.297 0.000 1.158 195 S HN 0.300 nan 8.310 nan 0.000 0.430 196 K N 0.679 121.088 120.400 0.015 0.000 2.059 196 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 196 K C 2.037 178.571 176.600 -0.110 0.000 1.050 196 K CA 2.250 58.535 56.287 -0.003 0.000 0.927 196 K CB -0.980 31.582 32.500 0.103 0.000 0.714 196 K HN 0.632 nan 8.250 nan 0.000 0.447 197 Y N 1.746 121.929 120.300 -0.195 0.000 2.089 197 Y HA -0.128 4.422 4.550 -0.000 0.000 0.282 197 Y C 2.166 177.751 175.900 -0.524 0.000 1.139 197 Y CA 1.790 59.715 58.100 -0.291 0.000 1.123 197 Y CB -0.644 37.660 38.460 -0.261 0.000 0.980 197 Y HN 0.032 nan 8.280 nan 0.000 0.493 198 L N 0.123 120.885 121.223 -0.768 0.000 2.456 198 L HA -0.317 4.023 4.340 -0.000 0.000 0.225 198 L C 2.363 178.413 176.870 -1.367 0.000 1.142 198 L CA 1.245 55.411 54.840 -1.123 0.000 0.796 198 L CB -0.727 40.822 42.059 -0.849 0.000 0.920 198 L HN 0.404 nan 8.230 nan 0.000 0.446 199 M N 0.102 118.960 119.600 -1.238 0.000 2.346 199 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 199 M C 2.114 178.007 176.300 -0.678 0.000 1.064 199 M CA 1.563 56.271 55.300 -0.987 0.000 1.083 199 M CB -0.515 31.786 32.600 -0.498 0.000 1.399 199 M HN 0.406 nan 8.290 nan 0.000 0.435 200 I N -2.837 117.212 120.570 -0.868 0.000 3.164 200 I HA -0.227 3.943 4.170 -0.000 0.000 0.278 200 I C 0.978 176.696 176.117 -0.665 0.000 1.320 200 I CA 1.342 62.141 61.300 -0.834 0.000 1.422 200 I CB -0.797 36.524 38.000 -1.131 0.000 1.066 200 I HN 0.310 nan 8.210 nan 0.000 0.503 201 Y N 0.644 120.599 120.300 -0.575 0.000 2.444 201 Y HA 0.177 4.727 4.550 -0.000 0.000 0.249 201 Y C 2.395 178.184 175.900 -0.185 0.000 1.134 201 Y CA -0.523 57.353 58.100 -0.372 0.000 1.261 201 Y CB 0.265 38.557 38.460 -0.281 0.000 1.143 201 Y HN 0.103 nan 8.280 nan 0.000 0.523 202 K N 1.501 121.903 120.400 0.002 0.000 2.103 202 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 202 K C 1.319 177.922 176.600 0.004 0.000 1.048 202 K CA 2.150 58.496 56.287 0.098 0.000 0.930 202 K CB -0.162 32.424 32.500 0.142 0.000 0.716 202 K HN 0.363 nan 8.250 nan 0.000 0.444 203 D N 0.196 120.559 120.400 -0.061 0.000 2.384 203 D HA -0.215 4.425 4.640 -0.000 0.000 0.222 203 D C 0.267 176.531 176.300 -0.061 0.000 0.976 203 D CA 0.798 54.756 54.000 -0.070 0.000 0.915 203 D CB -0.904 39.824 40.800 -0.120 0.000 0.896 203 D HN 0.331 nan 8.370 nan 0.000 0.523 204 N N 0.006 118.672 118.700 -0.057 0.000 2.716 204 N HA -0.288 4.452 4.740 -0.000 0.000 0.250 204 N C -0.875 174.611 175.510 -0.041 0.000 1.033 204 N CA 0.884 53.897 53.050 -0.062 0.000 0.727 204 N CB -1.066 37.357 38.487 -0.107 0.000 0.950 204 N HN 0.404 nan 8.380 nan 0.000 0.541 205 E N -0.142 120.021 120.200 -0.061 0.000 2.502 205 E HA 0.135 4.485 4.350 -0.000 0.000 0.261 205 E C -0.509 176.102 176.600 0.018 0.000 0.974 205 E CA 0.708 57.083 56.400 -0.043 0.000 0.936 205 E CB 0.464 30.068 29.700 -0.159 0.000 0.926 205 E HN 0.285 nan 8.360 nan 0.000 0.459 206 T N 4.474 119.066 114.554 0.064 0.000 2.893 206 T HA 0.690 5.039 4.350 -0.000 0.000 0.291 206 T C -1.238 173.524 174.700 0.104 0.000 1.028 206 T CA -0.763 61.385 62.100 0.081 0.000 0.995 206 T CB 0.704 69.624 68.868 0.087 0.000 1.051 206 T HN 0.435 nan 8.240 nan 0.000 0.470 207 L N -0.484 120.798 121.223 0.098 0.000 2.582 207 L HA 0.735 5.075 4.340 -0.000 0.000 0.257 207 L C -1.080 175.830 176.870 0.065 0.000 0.974 207 L CA -1.084 53.812 54.840 0.095 0.000 0.851 207 L CB 0.819 42.957 42.059 0.131 0.000 1.424 207 L HN 0.475 nan 8.230 nan 0.000 0.412 208 D N 1.012 121.441 120.400 0.049 0.000 2.425 208 D HA 0.191 4.831 4.640 -0.000 0.000 0.247 208 D C 1.002 177.316 176.300 0.023 0.000 1.147 208 D CA 0.340 54.358 54.000 0.029 0.000 0.879 208 D CB 0.980 41.793 40.800 0.021 0.000 1.179 208 D HN 0.753 nan 8.370 nan 0.000 0.456 209 N N 3.960 122.666 118.700 0.011 0.000 2.148 209 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 209 N C 1.431 176.933 175.510 -0.014 0.000 1.031 209 N CA 0.523 53.571 53.050 -0.003 0.000 0.848 209 N CB -0.346 38.132 38.487 -0.016 0.000 1.005 209 N HN 0.263 nan 8.380 nan 0.000 0.427 210 K N 1.167 121.559 120.400 -0.012 0.000 2.242 210 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 210 K C 1.663 178.252 176.600 -0.019 0.000 1.045 210 K CA 2.173 58.450 56.287 -0.016 0.000 0.930 210 K CB -0.582 31.911 32.500 -0.010 0.000 0.726 210 K HN 0.628 nan 8.250 nan 0.000 0.462 211 T N -4.706 109.840 114.554 -0.014 0.000 2.959 211 T HA 0.282 4.632 4.350 -0.000 0.000 0.254 211 T C 0.548 175.235 174.700 -0.022 0.000 1.003 211 T CA -0.426 61.664 62.100 -0.016 0.000 0.950 211 T CB 0.120 68.983 68.868 -0.008 0.000 1.090 211 T HN -0.056 nan 8.240 nan 0.000 0.503 212 S N 1.895 117.585 115.700 -0.017 0.000 2.601 212 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 212 S C -0.344 174.224 174.600 -0.053 0.000 1.305 212 S CA -0.691 57.495 58.200 -0.022 0.000 1.022 212 S CB 1.189 64.398 63.200 0.015 0.000 0.940 212 S HN 0.515 nan 8.310 nan 0.000 0.525 213 Q N 0.639 120.395 119.800 -0.074 0.000 2.433 213 Q HA 0.653 4.993 4.340 -0.000 0.000 0.279 213 Q C -1.154 174.744 176.000 -0.170 0.000 1.105 213 Q CA -0.631 55.104 55.803 -0.113 0.000 0.815 213 Q CB 2.115 30.797 28.738 -0.093 0.000 1.403 213 Q HN 0.540 nan 8.270 nan 0.000 0.435 214 I N 1.112 121.547 120.570 -0.224 0.000 2.499 214 I HA 0.359 4.528 4.170 -0.000 0.000 0.288 214 I C -0.704 175.270 176.117 -0.238 0.000 1.048 214 I CA -0.469 60.638 61.300 -0.321 0.000 1.062 214 I CB 2.034 39.784 38.000 -0.416 0.000 1.238 214 I HN 0.501 nan 8.210 nan 0.000 0.426 215 E N 4.931 125.029 120.200 -0.171 0.000 2.277 215 E HA 0.746 5.096 4.350 -0.000 0.000 0.266 215 E C -1.444 175.121 176.600 -0.059 0.000 0.901 215 E CA -0.901 55.447 56.400 -0.087 0.000 0.782 215 E CB 3.482 33.241 29.700 0.099 0.000 1.228 215 E HN 0.194 nan 8.360 nan 0.000 0.424 216 V N 2.279 122.099 119.914 -0.157 0.000 2.686 216 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 216 V C -1.606 174.284 176.094 -0.340 0.000 1.065 216 V CA -0.886 61.309 62.300 -0.174 0.000 0.894 216 V CB 1.168 32.953 31.823 -0.064 0.000 1.004 216 V HN 0.562 nan 8.190 nan 0.000 0.424 217 Y N 4.597 124.474 120.300 -0.704 0.000 2.391 217 Y HA 0.826 5.376 4.550 -0.000 0.000 0.341 217 Y C -0.089 175.523 175.900 -0.480 0.000 0.965 217 Y CA -0.865 56.883 58.100 -0.588 0.000 1.067 217 Y CB 1.770 39.790 38.460 -0.732 0.000 1.199 217 Y HN 0.440 nan 8.280 nan 0.000 0.450 218 L N 1.245 122.456 121.223 -0.019 0.000 2.251 218 L HA 0.915 5.255 4.340 -0.000 0.000 0.244 218 L C -0.623 176.361 176.870 0.190 0.000 1.095 218 L CA -1.301 53.618 54.840 0.133 0.000 0.910 218 L CB 2.622 44.825 42.059 0.241 0.000 1.516 218 L HN 0.625 nan 8.230 nan 0.000 0.429 219 T N -4.527 110.186 114.554 0.266 0.000 3.032 219 T HA 0.257 4.607 4.350 -0.000 0.000 0.312 219 T C 0.032 174.787 174.700 0.092 0.000 1.078 219 T CA -0.515 61.671 62.100 0.144 0.000 1.028 219 T CB 1.600 70.522 68.868 0.091 0.000 1.091 219 T HN 0.512 nan 8.240 nan 0.000 0.457 220 T N 1.006 115.545 114.554 -0.025 0.000 3.055 220 T HA 0.074 4.424 4.350 -0.000 0.000 0.265 220 T C 1.137 175.782 174.700 -0.092 0.000 1.111 220 T CA 0.325 62.331 62.100 -0.157 0.000 1.118 220 T CB -0.287 68.490 68.868 -0.150 0.000 0.909 220 T HN 0.724 nan 8.240 nan 0.000 0.501 221 K N 0.000 120.378 120.400 -0.036 0.000 2.780 221 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 221 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 221 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543