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 1os7_1_B DATA FIRST_RESID 3 DATA SEQUENCE ERLSITPLGP YIGAQISGAD LTRPLSDNQF EQLYHAVLRH QVVFLRDQAI DATA SEQUENCE TPQQQRALAQ RFGELHIHPV YPHAEGVDEI IVLDTHNDNP PDNDNWHTDV DATA SEQUENCE TFIETPPAGA ILAAKELPST GGDTLWTSGI AAYEALSVPF RQLLSGLRAE DATA SEQUENCE HDFRKSFPEY KYRKTEEEHQ RWREAVAKNP PLLHPVVRTH PVSGKQALFV DATA SEQUENCE NEGFTTRIVD VSEKESEALL SFLFAHITKP EFQVRWRWQP NDIAIWDNRV DATA SEQUENCE TQHYANADYL PQRRIMHRAT ILGDKPFYRA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.602 176.600 0.003 0.000 1.382 3 E CA 0.000 56.403 56.400 0.004 0.000 0.976 3 E CB 0.000 29.703 29.700 0.006 0.000 0.812 4 R N 2.148 122.650 120.500 0.004 0.000 2.358 4 R HA 0.380 4.720 4.340 0.000 0.000 0.309 4 R C 0.027 176.329 176.300 0.003 0.000 1.026 4 R CA -0.811 55.290 56.100 0.002 0.000 0.909 4 R CB 0.514 30.815 30.300 0.002 0.000 1.153 4 R HN 0.559 nan 8.270 nan 0.000 0.515 5 L N 0.077 121.302 121.223 0.002 0.000 2.476 5 L HA 0.396 4.736 4.340 0.000 0.000 0.264 5 L C 0.219 177.088 176.870 -0.001 0.000 1.224 5 L CA -0.230 54.612 54.840 0.003 0.000 0.821 5 L CB -0.013 42.046 42.059 0.001 0.000 1.101 5 L HN 0.535 nan 8.230 nan 0.000 0.488 6 S N 1.277 116.978 115.700 0.001 0.000 2.422 6 S HA 0.565 5.035 4.470 0.000 0.000 0.308 6 S C -0.231 174.360 174.600 -0.015 0.000 1.097 6 S CA -0.668 57.532 58.200 -0.001 0.000 1.099 6 S CB 0.197 63.403 63.200 0.010 0.000 0.976 6 S HN 0.429 nan 8.310 nan 0.000 0.471 7 I N 5.247 125.800 120.570 -0.029 0.000 2.337 7 I HA 0.243 4.413 4.170 0.000 0.000 0.285 7 I C 0.231 176.318 176.117 -0.050 0.000 1.041 7 I CA -0.227 61.028 61.300 -0.075 0.000 1.199 7 I CB 0.374 38.311 38.000 -0.106 0.000 1.370 7 I HN 0.447 nan 8.210 nan 0.000 0.470 8 T N 8.160 122.695 114.554 -0.032 0.000 2.874 8 T HA 0.342 4.692 4.350 0.000 0.000 0.321 8 T C -2.420 172.299 174.700 0.031 0.000 1.075 8 T CA -1.272 60.834 62.100 0.011 0.000 0.966 8 T CB 1.238 70.124 68.868 0.031 0.000 1.001 8 T HN 0.211 nan 8.240 nan 0.000 0.476 9 P HA 0.187 nan 4.420 nan 0.000 0.268 9 P C 0.292 177.662 177.300 0.116 0.000 1.204 9 P CA -0.130 63.059 63.100 0.147 0.000 0.768 9 P CB 0.620 32.446 31.700 0.209 0.000 0.842 10 L N 1.489 122.801 121.223 0.148 0.000 2.607 10 L HA 0.432 4.773 4.340 0.000 0.000 0.228 10 L C 1.130 178.050 176.870 0.083 0.000 1.123 10 L CA 0.108 55.016 54.840 0.114 0.000 0.890 10 L CB -0.172 41.985 42.059 0.164 0.000 1.103 10 L HN 0.512 nan 8.230 nan 0.000 0.468 11 G N -0.981 107.864 108.800 0.075 0.000 2.506 11 G HA2 0.376 4.336 3.960 0.000 0.000 0.292 11 G HA3 0.376 4.336 3.960 0.000 0.000 0.292 11 G C -2.692 172.167 174.900 -0.069 0.000 1.425 11 G CA -0.386 44.715 45.100 0.001 0.000 0.788 11 G HN -0.300 nan 8.290 nan 0.000 0.490 12 P HA 0.171 nan 4.420 nan 0.000 0.230 12 P C 0.369 177.478 177.300 -0.318 0.000 1.168 12 P CA 0.794 63.663 63.100 -0.385 0.000 0.793 12 P CB 0.187 31.483 31.700 -0.673 0.000 0.851 13 Y N -1.439 118.879 120.300 0.030 0.000 2.535 13 Y HA 0.476 5.026 4.550 0.000 0.000 0.264 13 Y C 1.024 176.935 175.900 0.018 0.000 1.087 13 Y CA -0.747 57.358 58.100 0.008 0.000 1.285 13 Y CB 0.815 39.290 38.460 0.026 0.000 1.200 13 Y HN -0.196 nan 8.280 nan 0.000 0.514 14 I N -0.390 120.300 120.570 0.200 0.000 2.731 14 I HA 0.555 4.725 4.170 0.000 0.000 0.289 14 I C -1.128 175.123 176.117 0.224 0.000 1.399 14 I CA -0.264 61.154 61.300 0.196 0.000 1.048 14 I CB 1.844 39.984 38.000 0.234 0.000 1.345 14 I HN 0.203 nan 8.210 nan 0.000 0.425 15 G N 5.152 114.098 108.800 0.244 0.000 3.187 15 G HA2 0.548 4.508 3.960 0.000 0.000 0.682 15 G HA3 0.548 4.508 3.960 0.000 0.000 0.682 15 G C -1.485 173.585 174.900 0.284 0.000 1.266 15 G CA -0.263 45.012 45.100 0.290 0.000 0.902 15 G HN 1.381 nan 8.290 nan 0.000 0.589 16 A N 2.044 124.994 122.820 0.217 0.000 2.491 16 A HA 0.796 5.116 4.320 0.000 0.000 0.293 16 A C -0.436 177.211 177.584 0.105 0.000 1.047 16 A CA -0.250 51.813 52.037 0.043 0.000 0.735 16 A CB 1.763 20.509 19.000 -0.422 0.000 1.281 16 A HN 1.056 nan 8.150 nan 0.000 0.398 17 Q N 1.898 121.783 119.800 0.141 0.000 2.256 17 Q HA 0.692 5.032 4.340 0.000 0.000 0.254 17 Q C -0.915 175.127 176.000 0.070 0.000 0.916 17 Q CA -0.193 55.724 55.803 0.190 0.000 0.932 17 Q CB 0.795 29.674 28.738 0.236 0.000 1.207 17 Q HN 0.711 nan 8.270 nan 0.000 0.426 18 I N 1.483 122.088 120.570 0.058 0.000 2.957 18 I HA 0.587 4.757 4.170 0.000 0.000 0.310 18 I C -0.478 175.665 176.117 0.045 0.000 1.063 18 I CA -0.782 60.528 61.300 0.017 0.000 1.033 18 I CB 2.274 40.258 38.000 -0.027 0.000 1.230 18 I HN 0.709 nan 8.210 nan 0.000 0.447 19 S N 0.987 116.705 115.700 0.031 0.000 2.578 19 S HA 0.727 5.197 4.470 0.000 0.000 0.272 19 S C -0.386 174.229 174.600 0.026 0.000 1.145 19 S CA -0.091 58.132 58.200 0.038 0.000 0.835 19 S CB 1.659 64.886 63.200 0.046 0.000 1.104 19 S HN 1.591 nan 8.310 nan 0.000 0.458 20 G N -0.399 108.417 108.800 0.028 0.000 2.618 20 G HA2 0.500 4.460 3.960 0.000 0.000 0.180 20 G HA3 0.500 4.460 3.960 0.000 0.000 0.180 20 G C -0.082 174.831 174.900 0.021 0.000 1.092 20 G CA -0.007 45.106 45.100 0.021 0.000 0.856 20 G HN 2.133 nan 8.290 nan 0.000 0.496 21 A N -0.841 121.995 122.820 0.026 0.000 2.515 21 A HA 0.800 5.120 4.320 0.000 0.000 0.292 21 A C -1.603 175.999 177.584 0.030 0.000 1.065 21 A CA 0.123 52.176 52.037 0.026 0.000 0.641 21 A CB 1.102 20.119 19.000 0.028 0.000 1.306 21 A HN 1.169 nan 8.150 nan 0.000 0.441 22 D N -0.080 120.336 120.400 0.028 0.000 2.549 22 D HA 0.585 5.225 4.640 0.000 0.000 0.251 22 D C 0.138 176.456 176.300 0.030 0.000 1.153 22 D CA -0.384 53.633 54.000 0.029 0.000 0.861 22 D CB 0.991 41.804 40.800 0.022 0.000 1.207 22 D HN 0.334 nan 8.370 nan 0.000 0.543 23 L N 2.667 123.912 121.223 0.038 0.000 2.592 23 L HA 0.125 4.465 4.340 0.000 0.000 0.227 23 L C 1.950 178.842 176.870 0.036 0.000 1.127 23 L CA 0.493 55.358 54.840 0.041 0.000 0.884 23 L CB -0.060 42.031 42.059 0.054 0.000 1.065 23 L HN 0.549 nan 8.230 nan 0.000 0.457 24 T N -1.735 112.838 114.554 0.033 0.000 3.219 24 T HA 0.100 4.450 4.350 0.000 0.000 0.249 24 T C 0.598 175.310 174.700 0.019 0.000 1.099 24 T CA -0.390 61.727 62.100 0.029 0.000 0.988 24 T CB -0.150 68.736 68.868 0.029 0.000 0.999 24 T HN 0.465 nan 8.240 nan 0.000 0.550 25 R N -0.999 119.510 120.500 0.014 0.000 2.728 25 R HA 0.452 4.792 4.340 0.000 0.000 0.259 25 R C -3.520 172.778 176.300 -0.002 0.000 1.057 25 R CA -1.455 54.647 56.100 0.004 0.000 0.908 25 R CB -0.141 30.161 30.300 0.003 0.000 1.259 25 R HN -0.105 nan 8.270 nan 0.000 0.472 26 P HA -0.002 nan 4.420 nan 0.000 0.271 26 P C -0.815 176.476 177.300 -0.015 0.000 1.212 26 P CA 0.091 63.174 63.100 -0.029 0.000 0.788 26 P CB 0.400 32.072 31.700 -0.048 0.000 0.865 27 L N -0.325 120.890 121.223 -0.014 0.000 2.354 27 L HA 0.419 4.759 4.340 0.000 0.000 0.264 27 L C 0.487 177.359 176.870 0.004 0.000 1.008 27 L CA -1.044 53.802 54.840 0.009 0.000 0.819 27 L CB 1.887 43.969 42.059 0.039 0.000 1.339 27 L HN 0.357 nan 8.230 nan 0.000 0.420 28 S N -1.169 114.538 115.700 0.011 0.000 2.563 28 S HA -0.064 4.406 4.470 0.000 0.000 0.284 28 S C 0.780 175.396 174.600 0.026 0.000 1.331 28 S CA -0.328 57.876 58.200 0.006 0.000 1.047 28 S CB 0.751 63.956 63.200 0.007 0.000 0.859 28 S HN 0.767 nan 8.310 nan 0.000 0.514 29 D N 1.445 121.847 120.400 0.003 0.000 2.280 29 D HA -0.161 4.479 4.640 0.000 0.000 0.206 29 D C 1.368 177.710 176.300 0.070 0.000 0.988 29 D CA 1.068 55.079 54.000 0.019 0.000 0.886 29 D CB -0.221 40.572 40.800 -0.012 0.000 0.914 29 D HN 0.606 nan 8.370 nan 0.000 0.473 30 N N -0.289 118.437 118.700 0.043 0.000 2.220 30 N HA -0.081 4.659 4.740 0.000 0.000 0.182 30 N C 1.845 177.380 175.510 0.042 0.000 1.023 30 N CA 0.538 53.606 53.050 0.030 0.000 0.856 30 N CB 0.025 38.518 38.487 0.011 0.000 0.997 30 N HN 0.292 nan 8.380 nan 0.000 0.429 31 Q N 0.821 120.653 119.800 0.053 0.000 1.975 31 Q HA -0.157 4.183 4.340 0.000 0.000 0.205 31 Q C 1.997 178.046 176.000 0.081 0.000 0.990 31 Q CA 1.119 56.955 55.803 0.054 0.000 0.845 31 Q CB -1.170 27.601 28.738 0.054 0.000 0.913 31 Q HN 0.361 nan 8.270 nan 0.000 0.420 32 F N 2.072 122.003 119.950 -0.031 0.000 2.087 32 F HA -0.258 4.269 4.527 0.000 0.000 0.299 32 F C 2.154 177.989 175.800 0.059 0.000 1.100 32 F CA 2.133 60.113 58.000 -0.032 0.000 1.226 32 F CB -0.102 38.830 39.000 -0.112 0.000 0.983 32 F HN 0.204 nan 8.300 nan 0.000 0.479 33 E N -0.524 119.767 120.200 0.151 0.000 2.516 33 E HA -0.165 4.185 4.350 0.000 0.000 0.199 33 E C 1.664 178.202 176.600 -0.103 0.000 1.069 33 E CA 0.528 56.962 56.400 0.058 0.000 0.876 33 E CB -0.042 29.698 29.700 0.066 0.000 0.843 33 E HN 0.668 nan 8.360 nan 0.000 0.530 34 Q N -0.666 119.100 119.800 -0.057 0.000 2.378 34 Q HA 0.027 4.367 4.340 0.000 0.000 0.229 34 Q C 1.772 177.768 176.000 -0.006 0.000 0.882 34 Q CA -0.013 55.760 55.803 -0.050 0.000 0.936 34 Q CB 0.418 29.136 28.738 -0.035 0.000 1.092 34 Q HN 0.192 nan 8.270 nan 0.000 0.535 35 L N -0.387 120.820 121.223 -0.027 0.000 2.202 35 L HA -0.031 4.309 4.340 0.000 0.000 0.205 35 L C 1.973 178.855 176.870 0.020 0.000 1.083 35 L CA 1.248 56.079 54.840 -0.016 0.000 0.790 35 L CB -0.249 41.805 42.059 -0.009 0.000 0.942 35 L HN 0.168 nan 8.230 nan 0.000 0.452 36 Y N -0.928 119.261 120.300 -0.184 0.000 2.421 36 Y HA -0.181 4.369 4.550 0.000 0.000 0.292 36 Y C 2.028 177.937 175.900 0.015 0.000 1.136 36 Y CA 1.690 59.718 58.100 -0.119 0.000 1.255 36 Y CB -0.278 37.958 38.460 -0.372 0.000 0.991 36 Y HN 0.377 nan 8.280 nan 0.000 0.552 37 H N -0.950 117.993 119.070 -0.212 0.000 2.544 37 H HA 0.301 4.857 4.556 0.000 0.000 0.269 37 H C 2.107 177.357 175.328 -0.130 0.000 0.970 37 H CA 0.684 56.592 56.048 -0.233 0.000 1.219 37 H CB -0.009 29.686 29.762 -0.111 0.000 1.421 37 H HN 0.399 nan 8.280 nan 0.000 0.555 38 A N -0.051 122.773 122.820 0.007 0.000 1.855 38 A HA -0.042 4.278 4.320 0.000 0.000 0.213 38 A C 2.433 180.010 177.584 -0.012 0.000 1.195 38 A CA 1.118 53.150 52.037 -0.008 0.000 0.610 38 A CB -0.733 18.206 19.000 -0.101 0.000 0.837 38 A HN 0.186 nan 8.150 nan 0.000 0.444 39 V N -0.095 119.766 119.914 -0.088 0.000 2.214 39 V HA -0.244 3.876 4.120 0.000 0.000 0.245 39 V C 2.324 178.350 176.094 -0.115 0.000 1.047 39 V CA 2.064 64.293 62.300 -0.119 0.000 0.998 39 V CB -0.787 30.946 31.823 -0.151 0.000 0.633 39 V HN 0.536 nan 8.190 nan 0.000 0.446 40 L N -0.452 120.628 121.223 -0.239 0.000 2.740 40 L HA -0.093 4.247 4.340 0.000 0.000 0.242 40 L C 2.037 178.765 176.870 -0.236 0.000 1.175 40 L CA 1.649 56.312 54.840 -0.295 0.000 0.859 40 L CB -0.648 41.018 42.059 -0.656 0.000 0.992 40 L HN 0.186 nan 8.230 nan 0.000 0.454 41 R N -2.017 118.415 120.500 -0.113 0.000 2.411 41 R HA 0.080 4.421 4.340 0.000 0.000 0.176 41 R C 1.193 177.457 176.300 -0.060 0.000 1.072 41 R CA 0.439 56.493 56.100 -0.076 0.000 1.132 41 R CB -0.046 30.269 30.300 0.025 0.000 1.203 41 R HN 0.350 nan 8.270 nan 0.000 0.537 42 H N 1.873 120.909 119.070 -0.057 0.000 2.547 42 H HA 0.205 4.761 4.556 0.000 0.000 0.274 42 H C 0.408 175.725 175.328 -0.018 0.000 1.024 42 H CA 0.598 56.634 56.048 -0.021 0.000 1.155 42 H CB 0.232 29.979 29.762 -0.024 0.000 1.344 42 H HN 0.319 nan 8.280 nan 0.000 0.598 43 Q N -1.618 118.222 119.800 0.067 0.000 2.087 43 Q HA -0.220 4.120 4.340 0.000 0.000 0.153 43 Q C -0.152 175.859 176.000 0.019 0.000 0.706 43 Q CA 1.511 57.357 55.803 0.072 0.000 1.467 43 Q CB -1.275 27.536 28.738 0.121 0.000 1.557 43 Q HN 0.324 nan 8.270 nan 0.000 0.862 44 V N 0.148 120.002 119.914 -0.100 0.000 2.737 44 V HA 0.560 4.680 4.120 0.000 0.000 0.298 44 V C -0.967 174.770 176.094 -0.595 0.000 1.163 44 V CA -0.252 61.794 62.300 -0.424 0.000 0.925 44 V CB 1.979 33.388 31.823 -0.690 0.000 1.037 44 V HN 0.258 nan 8.190 nan 0.000 0.433 45 V N 4.050 123.529 119.914 -0.726 0.000 2.850 45 V HA 0.847 4.967 4.120 0.000 0.000 0.315 45 V C -1.019 174.451 176.094 -1.040 0.000 1.064 45 V CA -0.592 61.331 62.300 -0.628 0.000 0.979 45 V CB 1.872 33.491 31.823 -0.341 0.000 1.039 45 V HN 0.694 nan 8.190 nan 0.000 0.452 46 F N 2.755 122.476 119.950 -0.382 0.000 2.585 46 F HA 0.741 5.269 4.527 0.000 0.000 0.319 46 F C -0.799 174.853 175.800 -0.246 0.000 1.165 46 F CA -0.615 57.049 58.000 -0.560 0.000 0.949 46 F CB 1.959 40.215 39.000 -1.241 0.000 1.218 46 F HN 0.318 nan 8.300 nan 0.000 0.453 47 L N 4.633 125.867 121.223 0.018 0.000 2.318 47 L HA 0.542 4.882 4.340 0.000 0.000 0.277 47 L C 0.211 177.175 176.870 0.156 0.000 1.008 47 L CA -0.554 54.337 54.840 0.085 0.000 0.846 47 L CB 0.816 42.904 42.059 0.049 0.000 1.220 47 L HN 0.427 nan 8.230 nan 0.000 0.423 48 R N 1.077 121.709 120.500 0.220 0.000 2.774 48 R HA 0.024 4.364 4.340 0.000 0.000 0.269 48 R C 0.870 177.274 176.300 0.174 0.000 1.068 48 R CA 0.349 56.602 56.100 0.254 0.000 1.180 48 R CB 0.205 30.653 30.300 0.245 0.000 1.077 48 R HN 0.810 nan 8.270 nan 0.000 0.513 49 D N -0.393 120.112 120.400 0.175 0.000 2.738 49 D HA -0.229 4.411 4.640 0.000 0.000 0.165 49 D C -0.493 175.872 176.300 0.109 0.000 1.678 49 D CA 1.821 55.897 54.000 0.127 0.000 1.656 49 D CB -0.308 40.548 40.800 0.094 0.000 1.299 49 D HN 0.451 nan 8.370 nan 0.000 0.419 50 Q N 0.275 120.141 119.800 0.110 0.000 2.658 50 Q HA 0.195 4.535 4.340 0.000 0.000 0.367 50 Q C -0.244 175.806 176.000 0.083 0.000 1.107 50 Q CA 1.622 57.479 55.803 0.089 0.000 1.128 50 Q CB 0.350 29.143 28.738 0.092 0.000 1.099 50 Q HN 0.466 nan 8.270 nan 0.000 0.418 51 A N 4.420 127.278 122.820 0.065 0.000 2.335 51 A HA 0.781 5.101 4.320 0.000 0.000 0.304 51 A C -0.203 177.412 177.584 0.051 0.000 1.118 51 A CA -0.674 51.396 52.037 0.054 0.000 0.757 51 A CB 0.834 19.861 19.000 0.045 0.000 1.188 51 A HN 0.699 nan 8.150 nan 0.000 0.460 52 I N -0.934 119.668 120.570 0.054 0.000 3.493 52 I HA 0.882 5.052 4.170 0.000 0.000 0.315 52 I C -0.413 175.750 176.117 0.075 0.000 1.202 52 I CA -0.960 60.376 61.300 0.060 0.000 0.943 52 I CB 2.105 40.144 38.000 0.065 0.000 1.349 52 I HN 0.540 nan 8.210 nan 0.000 0.480 53 T N -2.565 112.038 114.554 0.082 0.000 2.916 53 T HA 0.554 4.904 4.350 0.000 0.000 0.292 53 T C -2.414 172.348 174.700 0.102 0.000 1.055 53 T CA -1.855 60.307 62.100 0.103 0.000 1.009 53 T CB 1.838 70.748 68.868 0.070 0.000 1.118 53 T HN 0.418 nan 8.240 nan 0.000 0.497 54 P HA -0.325 nan 4.420 nan 0.000 0.216 54 P C 2.089 179.405 177.300 0.026 0.000 1.167 54 P CA 1.930 65.047 63.100 0.029 0.000 0.933 54 P CB -0.055 31.616 31.700 -0.049 0.000 0.793 55 Q N -0.275 119.537 119.800 0.020 0.000 2.133 55 Q HA -0.280 4.061 4.340 0.000 0.000 0.208 55 Q C 2.041 178.053 176.000 0.019 0.000 0.991 55 Q CA 1.827 57.639 55.803 0.013 0.000 0.867 55 Q CB -1.225 27.520 28.738 0.011 0.000 0.911 55 Q HN 0.423 nan 8.270 nan 0.000 0.417 56 Q N 0.636 120.455 119.800 0.031 0.000 2.020 56 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 56 Q C 2.173 178.199 176.000 0.044 0.000 0.974 56 Q CA 1.279 57.102 55.803 0.033 0.000 0.829 56 Q CB -0.060 28.702 28.738 0.039 0.000 0.894 56 Q HN 0.486 nan 8.270 nan 0.000 0.433 57 Q N 0.652 120.490 119.800 0.063 0.000 2.508 57 Q HA -0.188 4.152 4.340 0.000 0.000 0.214 57 Q C 1.772 177.812 176.000 0.066 0.000 0.979 57 Q CA 0.809 56.659 55.803 0.077 0.000 0.911 57 Q CB 0.192 28.996 28.738 0.110 0.000 0.969 57 Q HN 0.165 nan 8.270 nan 0.000 0.504 58 R N -0.869 119.659 120.500 0.046 0.000 2.056 58 R HA 0.100 4.440 4.340 0.000 0.000 0.215 58 R C 2.116 178.435 176.300 0.032 0.000 1.205 58 R CA 1.016 57.138 56.100 0.037 0.000 1.020 58 R CB -0.381 29.928 30.300 0.016 0.000 0.911 58 R HN 0.159 nan 8.270 nan 0.000 0.451 59 A N 1.570 124.399 122.820 0.014 0.000 2.084 59 A HA -0.161 4.159 4.320 0.000 0.000 0.221 59 A C 1.978 179.555 177.584 -0.011 0.000 1.161 59 A CA 1.279 53.312 52.037 -0.006 0.000 0.653 59 A CB -0.610 18.381 19.000 -0.016 0.000 0.802 59 A HN 0.430 nan 8.150 nan 0.000 0.457 60 L N -0.380 120.854 121.223 0.018 0.000 2.027 60 L HA -0.014 4.327 4.340 0.000 0.000 0.206 60 L C 2.600 179.505 176.870 0.059 0.000 1.074 60 L CA 2.329 57.184 54.840 0.026 0.000 0.745 60 L CB -0.973 41.130 42.059 0.072 0.000 0.898 60 L HN 0.293 nan 8.230 nan 0.000 0.433 61 A N -1.066 121.843 122.820 0.148 0.000 1.930 61 A HA -0.186 4.134 4.320 0.000 0.000 0.217 61 A C 2.065 179.765 177.584 0.192 0.000 1.175 61 A CA 1.339 53.549 52.037 0.287 0.000 0.627 61 A CB -0.532 18.574 19.000 0.177 0.000 0.815 61 A HN 0.643 nan 8.150 nan 0.000 0.443 62 Q N 0.184 120.023 119.800 0.065 0.000 2.133 62 Q HA -0.263 4.077 4.340 0.000 0.000 0.208 62 Q C 2.076 178.053 176.000 -0.039 0.000 0.991 62 Q CA 1.975 57.785 55.803 0.011 0.000 0.867 62 Q CB -0.536 28.185 28.738 -0.028 0.000 0.911 62 Q HN 0.731 nan 8.270 nan 0.000 0.417 63 R N -0.484 119.933 120.500 -0.138 0.000 2.127 63 R HA -0.114 4.226 4.340 0.000 0.000 0.238 63 R C 2.276 178.449 176.300 -0.211 0.000 1.134 63 R CA 1.347 57.254 56.100 -0.323 0.000 0.975 63 R CB -0.378 29.622 30.300 -0.499 0.000 0.865 63 R HN 0.261 nan 8.270 nan 0.000 0.447 64 F N -0.182 119.833 119.950 0.108 0.000 2.118 64 F HA 0.081 4.608 4.527 0.000 0.000 0.293 64 F C 1.619 177.438 175.800 0.032 0.000 1.102 64 F CA 0.874 58.949 58.000 0.125 0.000 1.247 64 F CB 0.028 39.083 39.000 0.092 0.000 1.017 64 F HN 0.145 nan 8.300 nan 0.000 0.475 65 G N -1.029 107.902 108.800 0.219 0.000 2.430 65 G HA2 0.228 4.188 3.960 0.000 0.000 0.300 65 G HA3 0.228 4.188 3.960 0.000 0.000 0.300 65 G C -1.679 173.268 174.900 0.079 0.000 1.330 65 G CA -0.872 44.293 45.100 0.108 0.000 0.813 65 G HN -0.009 nan 8.290 nan 0.000 0.487 66 E N -1.195 119.036 120.200 0.050 0.000 2.447 66 E HA 0.331 4.681 4.350 0.000 0.000 0.259 66 E C -0.322 176.315 176.600 0.061 0.000 1.196 66 E CA 0.006 56.431 56.400 0.040 0.000 0.995 66 E CB 0.333 30.049 29.700 0.026 0.000 0.974 66 E HN 0.319 nan 8.360 nan 0.000 0.465 67 L N 3.146 124.402 121.223 0.055 0.000 2.342 67 L HA 0.237 4.577 4.340 0.000 0.000 0.276 67 L C 0.087 177.016 176.870 0.097 0.000 0.997 67 L CA -0.867 54.021 54.840 0.080 0.000 0.838 67 L CB 1.128 43.224 42.059 0.061 0.000 1.224 67 L HN 0.567 nan 8.230 nan 0.000 0.416 68 H N 4.035 123.126 119.070 0.036 0.000 2.848 68 H HA 0.186 4.742 4.556 0.000 0.000 0.341 68 H C -1.010 174.361 175.328 0.071 0.000 1.060 68 H CA 0.074 56.145 56.048 0.038 0.000 1.444 68 H CB 1.431 31.213 29.762 0.033 0.000 1.446 68 H HN 0.363 nan 8.280 nan 0.000 0.583 69 I N 6.212 126.619 120.570 -0.271 0.000 2.312 69 I HA 0.019 4.189 4.170 0.000 0.000 0.290 69 I C 0.507 176.630 176.117 0.009 0.000 1.008 69 I CA -0.383 60.889 61.300 -0.047 0.000 1.226 69 I CB 0.339 38.290 38.000 -0.082 0.000 1.371 69 I HN 0.589 nan 8.210 nan 0.000 0.468 70 H N 8.706 127.915 119.070 0.232 0.000 3.034 70 H HA 0.051 4.607 4.556 0.000 0.000 0.324 70 H C -1.734 173.658 175.328 0.107 0.000 1.015 70 H CA -0.754 55.469 56.048 0.292 0.000 1.429 70 H CB 1.070 31.041 29.762 0.349 0.000 1.429 70 H HN 0.391 nan 8.280 nan 0.000 0.585 71 P HA -0.055 nan 4.420 nan 0.000 0.239 71 P C 0.633 177.864 177.300 -0.116 0.000 1.184 71 P CA 0.504 63.467 63.100 -0.228 0.000 0.760 71 P CB 0.625 32.011 31.700 -0.523 0.000 0.884 72 V N -4.252 115.820 119.914 0.264 0.000 3.570 72 V HA 0.078 4.198 4.120 0.000 0.000 0.193 72 V C 0.122 176.406 176.094 0.317 0.000 1.386 72 V CA -0.158 62.261 62.300 0.198 0.000 1.285 72 V CB -0.585 31.183 31.823 -0.091 0.000 1.237 72 V HN -0.221 nan 8.190 nan 0.000 0.553 73 Y N 2.706 123.088 120.300 0.138 0.000 2.811 73 Y HA 0.208 4.758 4.550 0.001 0.000 0.334 73 Y C -1.948 173.995 175.900 0.071 0.000 1.247 73 Y CA -2.208 55.867 58.100 -0.042 0.000 1.526 73 Y CB -0.949 37.288 38.460 -0.371 0.000 1.284 73 Y HN 0.211 nan 8.280 nan 0.000 0.586 74 P HA 0.074 nan 4.420 nan 0.000 0.269 74 P C -0.822 176.531 177.300 0.087 0.000 1.215 74 P CA 0.040 63.197 63.100 0.095 0.000 0.780 74 P CB 0.418 32.144 31.700 0.043 0.000 0.898 75 H N 0.597 119.716 119.070 0.082 0.000 2.570 75 H HA 0.758 5.314 4.556 0.000 0.000 0.342 75 H C 0.122 175.450 175.328 0.000 0.000 1.245 75 H CA -1.189 54.888 56.048 0.047 0.000 1.318 75 H CB -0.068 29.724 29.762 0.050 0.000 1.694 75 H HN 0.445 nan 8.280 nan 0.000 0.592 76 A N 0.270 123.220 122.820 0.217 0.000 2.339 76 A HA 0.106 4.426 4.320 0.000 0.000 0.272 76 A C 0.091 177.777 177.584 0.170 0.000 1.182 76 A CA 0.082 52.160 52.037 0.068 0.000 0.819 76 A CB -0.618 18.353 19.000 -0.049 0.000 1.115 76 A HN 0.930 nan 8.150 nan 0.000 0.512 77 E N -0.513 119.729 120.200 0.070 0.000 2.290 77 E HA 0.426 4.776 4.350 0.000 0.000 0.277 77 E C 0.934 177.611 176.600 0.127 0.000 1.035 77 E CA -0.128 56.319 56.400 0.079 0.000 0.873 77 E CB 0.232 29.955 29.700 0.039 0.000 1.029 77 E HN 1.629 nan 8.360 nan 0.000 0.419 78 G N 2.933 111.848 108.800 0.192 0.000 2.693 78 G HA2 -0.397 3.563 3.960 0.000 0.000 0.240 78 G HA3 -0.397 3.563 3.960 0.000 0.000 0.240 78 G C 0.492 175.420 174.900 0.047 0.000 1.102 78 G CA 0.431 45.611 45.100 0.133 0.000 0.694 78 G HN 0.611 nan 8.290 nan 0.000 0.531 79 V N 2.006 121.943 119.914 0.040 0.000 2.458 79 V HA 0.389 4.510 4.120 0.000 0.000 0.287 79 V C 1.824 177.736 176.094 -0.304 0.000 1.009 79 V CA 1.482 63.744 62.300 -0.064 0.000 1.091 79 V CB -0.187 31.627 31.823 -0.014 0.000 0.960 79 V HN 0.690 nan 8.190 nan 0.000 0.476 80 D N 4.072 124.279 120.400 -0.321 0.000 2.078 80 D HA -0.129 4.511 4.640 0.000 0.000 0.193 80 D C 1.183 177.319 176.300 -0.273 0.000 0.990 80 D CA 1.620 55.364 54.000 -0.427 0.000 0.827 80 D CB 0.009 40.679 40.800 -0.215 0.000 0.975 80 D HN 0.759 nan 8.370 nan 0.000 0.451 81 E N -0.817 119.312 120.200 -0.118 0.000 4.510 81 E HA 0.403 4.753 4.350 0.000 0.000 0.543 81 E C 0.807 177.420 176.600 0.022 0.000 1.470 81 E CA -0.397 55.990 56.400 -0.021 0.000 3.557 81 E CB -0.239 29.461 29.700 0.000 0.000 1.518 81 E HN 0.480 nan 8.360 nan 0.000 0.505 82 I N 1.209 121.810 120.570 0.051 0.000 3.516 82 I HA -0.261 3.909 4.170 0.000 0.000 0.126 82 I C 0.166 176.335 176.117 0.087 0.000 0.976 82 I CA 0.230 61.563 61.300 0.055 0.000 2.749 82 I CB -1.300 36.690 38.000 -0.017 0.000 1.138 82 I HN 0.321 nan 8.210 nan 0.000 0.344 83 I N 4.974 125.626 120.570 0.138 0.000 2.677 83 I HA 0.740 4.910 4.170 0.000 0.000 0.305 83 I C -0.075 176.089 176.117 0.079 0.000 0.988 83 I CA -0.666 60.729 61.300 0.158 0.000 1.260 83 I CB 1.776 39.920 38.000 0.240 0.000 1.410 83 I HN 0.164 nan 8.210 nan 0.000 0.523 84 V N 4.926 124.867 119.914 0.045 0.000 2.914 84 V HA 0.487 4.608 4.120 0.000 0.000 0.314 84 V C -0.241 175.816 176.094 -0.062 0.000 1.084 84 V CA -0.689 61.627 62.300 0.027 0.000 0.963 84 V CB 2.073 33.916 31.823 0.033 0.000 1.025 84 V HN 0.586 nan 8.190 nan 0.000 0.432 85 L N 2.887 124.072 121.223 -0.064 0.000 2.442 85 L HA 0.491 4.831 4.340 0.000 0.000 0.261 85 L C -0.678 176.169 176.870 -0.038 0.000 1.000 85 L CA -0.228 54.529 54.840 -0.137 0.000 0.882 85 L CB 1.516 43.446 42.059 -0.215 0.000 1.207 85 L HN 0.544 nan 8.230 nan 0.000 0.443 86 D N 3.259 123.669 120.400 0.018 0.000 2.639 86 D HA 0.105 4.745 4.640 0.000 0.000 0.233 86 D C 0.177 176.606 176.300 0.214 0.000 1.161 86 D CA -0.072 53.979 54.000 0.084 0.000 1.003 86 D CB 0.824 41.672 40.800 0.080 0.000 1.034 86 D HN 0.505 nan 8.370 nan 0.000 0.514 87 T N 0.557 115.201 114.554 0.150 0.000 2.913 87 T HA 0.431 4.781 4.350 0.000 0.000 0.297 87 T C 0.369 175.251 174.700 0.302 0.000 1.029 87 T CA -0.265 61.935 62.100 0.167 0.000 1.104 87 T CB 1.675 70.650 68.868 0.178 0.000 0.964 87 T HN 0.535 nan 8.240 nan 0.000 0.532 88 H N 0.121 119.250 119.070 0.097 0.000 2.831 88 H HA 0.222 4.778 4.556 0.000 0.000 0.263 88 H C 0.210 175.565 175.328 0.046 0.000 1.457 88 H CA -0.778 55.323 56.048 0.089 0.000 1.130 88 H CB -0.239 29.553 29.762 0.051 0.000 1.789 88 H HN 0.441 nan 8.280 nan 0.000 0.511 89 N N 0.187 118.923 118.700 0.061 0.000 2.133 89 N HA -0.167 4.573 4.740 0.000 0.000 0.193 89 N C 0.553 175.977 175.510 -0.143 0.000 1.012 89 N CA 2.048 55.090 53.050 -0.014 0.000 0.871 89 N CB -0.123 38.412 38.487 0.079 0.000 1.011 89 N HN 0.421 nan 8.380 nan 0.000 0.435 90 D N -0.049 120.177 120.400 -0.290 0.000 2.333 90 D HA -0.011 4.629 4.640 0.000 0.000 0.208 90 D C 0.171 176.215 176.300 -0.427 0.000 0.984 90 D CA 0.506 54.354 54.000 -0.254 0.000 0.873 90 D CB -0.027 40.842 40.800 0.114 0.000 0.935 90 D HN 0.172 nan 8.370 nan 0.000 0.521 91 N N 0.512 118.727 118.700 -0.808 0.000 2.752 91 N HA 0.202 4.942 4.740 0.000 0.000 0.260 91 N C -2.903 172.443 175.510 -0.272 0.000 1.562 91 N CA -1.519 51.282 53.050 -0.415 0.000 0.788 91 N CB 1.218 39.544 38.487 -0.270 0.000 1.192 91 N HN -0.270 nan 8.380 nan 0.000 0.503 92 P HA 0.085 nan 4.420 nan 0.000 0.269 92 P C -2.478 174.765 177.300 -0.094 0.000 1.211 92 P CA -0.431 62.586 63.100 -0.138 0.000 0.781 92 P CB 0.162 31.782 31.700 -0.133 0.000 0.877 93 P HA 0.103 nan 4.420 nan 0.000 0.274 93 P C -0.233 177.004 177.300 -0.105 0.000 1.246 93 P CA 0.394 63.460 63.100 -0.056 0.000 0.795 93 P CB 0.328 31.994 31.700 -0.056 0.000 1.006 94 D N -0.863 119.477 120.400 -0.102 0.000 2.712 94 D HA 0.041 4.681 4.640 0.000 0.000 0.300 94 D C -0.306 175.842 176.300 -0.255 0.000 1.521 94 D CA -0.005 53.896 54.000 -0.165 0.000 0.790 94 D CB -0.872 39.870 40.800 -0.097 0.000 1.155 94 D HN 0.102 nan 8.370 nan 0.000 0.456 95 N N 1.342 119.894 118.700 -0.247 0.000 2.238 95 N HA 0.007 4.747 4.740 0.000 0.000 0.235 95 N C -0.382 174.826 175.510 -0.502 0.000 1.209 95 N CA -0.014 52.851 53.050 -0.308 0.000 0.879 95 N CB 0.909 39.352 38.487 -0.073 0.000 1.136 95 N HN 0.282 nan 8.380 nan 0.000 0.517 96 D N 0.907 120.940 120.400 -0.612 0.000 2.896 96 D HA 0.058 4.698 4.640 0.000 0.000 0.240 96 D C -0.428 175.102 176.300 -1.285 0.000 1.193 96 D CA -0.281 53.066 54.000 -1.090 0.000 0.983 96 D CB -0.829 39.615 40.800 -0.593 0.000 1.074 96 D HN 0.212 nan 8.370 nan 0.000 0.496 97 N N -1.373 116.595 118.700 -1.219 0.000 2.636 97 N HA 0.299 5.039 4.740 0.000 0.000 0.261 97 N C -1.722 173.544 175.510 -0.406 0.000 1.195 97 N CA -0.926 51.745 53.050 -0.632 0.000 0.902 97 N CB 0.132 38.351 38.487 -0.447 0.000 1.627 97 N HN 0.020 nan 8.380 nan 0.000 0.491 98 W N 2.032 123.351 121.300 0.031 0.000 2.356 98 W HA 0.350 5.010 4.660 0.000 0.000 0.311 98 W C 0.541 177.010 176.519 -0.084 0.000 1.328 98 W CA 0.715 58.063 57.345 0.005 0.000 1.251 98 W CB 0.275 29.733 29.460 -0.004 0.000 1.280 98 W HN 0.602 nan 8.180 nan 0.000 0.524 99 H N -0.105 118.842 119.070 -0.204 0.000 2.918 99 H HA 0.577 5.133 4.556 0.000 0.000 0.303 99 H C -1.434 173.726 175.328 -0.280 0.000 1.380 99 H CA -1.227 54.666 56.048 -0.258 0.000 1.134 99 H CB 1.132 30.642 29.762 -0.419 0.000 1.842 99 H HN 0.041 nan 8.280 nan 0.000 0.533 100 T N 2.087 116.578 114.554 -0.104 0.000 2.841 100 T HA 0.184 4.534 4.350 0.000 0.000 0.285 100 T C -0.805 174.072 174.700 0.295 0.000 0.991 100 T CA -0.774 61.340 62.100 0.024 0.000 0.966 100 T CB 1.026 69.971 68.868 0.129 0.000 0.962 100 T HN 0.421 nan 8.240 nan 0.000 0.438 101 D N 2.218 122.858 120.400 0.400 0.000 2.583 101 D HA 0.007 4.647 4.640 0.000 0.000 0.232 101 D C 0.643 177.113 176.300 0.282 0.000 1.128 101 D CA 0.380 54.689 54.000 0.515 0.000 0.859 101 D CB 0.475 41.620 40.800 0.575 0.000 1.169 101 D HN 0.448 nan 8.370 nan 0.000 0.481 102 V N 2.916 122.952 119.914 0.202 0.000 5.882 102 V HA -0.257 3.864 4.120 0.000 0.000 0.179 102 V C 1.728 177.427 176.094 -0.659 0.000 0.704 102 V CA 1.654 63.583 62.300 -0.618 0.000 0.539 102 V CB -1.895 29.471 31.823 -0.762 0.000 0.377 102 V HN 0.837 nan 8.190 nan 0.000 0.413 103 T N -1.438 112.824 114.554 -0.487 0.000 3.060 103 T HA 0.120 4.470 4.350 0.000 0.000 0.249 103 T C 1.051 175.600 174.700 -0.251 0.000 1.079 103 T CA 0.797 62.709 62.100 -0.314 0.000 1.013 103 T CB -0.149 68.576 68.868 -0.238 0.000 0.975 103 T HN 0.788 nan 8.240 nan 0.000 0.518 104 F N 2.515 122.305 119.950 -0.267 0.000 2.604 104 F HA 0.381 4.909 4.527 0.000 0.000 0.298 104 F C 0.714 176.502 175.800 -0.021 0.000 1.131 104 F CA -1.667 56.257 58.000 -0.126 0.000 1.457 104 F CB -0.962 37.895 39.000 -0.238 0.000 1.095 104 F HN 0.288 nan 8.300 nan 0.000 0.574 105 I N -0.937 119.537 120.570 -0.161 0.000 2.797 105 I HA 0.311 4.481 4.170 0.000 0.000 0.310 105 I C 1.448 177.633 176.117 0.112 0.000 0.990 105 I CA -0.671 60.631 61.300 0.004 0.000 1.228 105 I CB 1.360 39.307 38.000 -0.088 0.000 1.406 105 I HN 0.060 nan 8.210 nan 0.000 0.534 106 E N 1.050 121.316 120.200 0.110 0.000 2.338 106 E HA -0.137 4.213 4.350 0.000 0.000 0.197 106 E C 0.323 177.026 176.600 0.172 0.000 1.007 106 E CA 0.741 57.244 56.400 0.172 0.000 0.849 106 E CB 0.333 30.083 29.700 0.083 0.000 0.774 106 E HN 0.749 nan 8.360 nan 0.000 0.506 107 T N 1.508 116.102 114.554 0.066 0.000 3.418 107 T HA 0.312 4.662 4.350 0.000 0.000 0.315 107 T C -2.820 171.851 174.700 -0.048 0.000 1.447 107 T CA -2.194 59.911 62.100 0.009 0.000 1.641 107 T CB 0.723 69.597 68.868 0.009 0.000 0.904 107 T HN -0.085 nan 8.240 nan 0.000 0.640 108 P HA 0.162 nan 4.420 nan 0.000 0.267 108 P C -2.689 174.562 177.300 -0.081 0.000 1.201 108 P CA -0.931 62.091 63.100 -0.130 0.000 0.775 108 P CB -0.187 31.463 31.700 -0.084 0.000 0.854 109 P HA -0.054 nan 4.420 nan 0.000 0.262 109 P C 0.444 177.749 177.300 0.008 0.000 1.199 109 P CA 0.687 63.767 63.100 -0.032 0.000 0.763 109 P CB 0.186 31.878 31.700 -0.014 0.000 0.790 110 A N 4.131 126.939 122.820 -0.019 0.000 1.883 110 A HA 0.149 4.469 4.320 0.000 0.000 0.217 110 A C 1.186 178.743 177.584 -0.045 0.000 1.186 110 A CA 2.059 54.079 52.037 -0.028 0.000 0.624 110 A CB -0.957 18.032 19.000 -0.017 0.000 0.822 110 A HN 0.595 nan 8.150 nan 0.000 0.444 111 G N -3.611 105.105 108.800 -0.140 0.000 2.687 111 G HA2 0.683 4.643 3.960 0.000 0.000 0.291 111 G HA3 0.683 4.643 3.960 0.000 0.000 0.291 111 G C -1.306 173.297 174.900 -0.496 0.000 1.420 111 G CA 0.034 44.932 45.100 -0.336 0.000 0.796 111 G HN 1.269 nan 8.290 nan 0.000 0.485 112 A N -0.337 121.891 122.820 -0.986 0.000 2.540 112 A HA 0.690 5.010 4.320 0.000 0.000 0.297 112 A C -1.123 175.843 177.584 -1.030 0.000 1.056 112 A CA -0.514 50.982 52.037 -0.903 0.000 0.700 112 A CB 1.033 19.569 19.000 -0.774 0.000 1.280 112 A HN 0.727 nan 8.150 nan 0.000 0.398 113 I N 2.715 122.999 120.570 -0.477 0.000 2.312 113 I HA 0.372 4.542 4.170 0.000 0.000 0.290 113 I C -0.651 175.407 176.117 -0.100 0.000 1.008 113 I CA -0.640 60.498 61.300 -0.271 0.000 1.226 113 I CB 1.362 39.316 38.000 -0.077 0.000 1.371 113 I HN 0.580 nan 8.210 nan 0.000 0.468 114 L N 7.079 128.312 121.223 0.016 0.000 2.317 114 L HA 0.826 5.166 4.340 0.000 0.000 0.281 114 L C -0.406 176.547 176.870 0.138 0.000 1.024 114 L CA -0.232 54.711 54.840 0.171 0.000 0.810 114 L CB 1.568 43.887 42.059 0.434 0.000 1.240 114 L HN 0.666 nan 8.230 nan 0.000 0.427 115 A N 4.440 127.297 122.820 0.061 0.000 2.332 115 A HA 0.820 5.140 4.320 0.000 0.000 0.300 115 A C -0.475 177.023 177.584 -0.144 0.000 1.153 115 A CA -0.215 51.832 52.037 0.016 0.000 0.764 115 A CB 0.984 20.017 19.000 0.054 0.000 1.174 115 A HN 1.069 nan 8.150 nan 0.000 0.467 116 A N 2.964 125.688 122.820 -0.159 0.000 2.410 116 A HA 0.487 4.807 4.320 0.000 0.000 0.292 116 A C 0.808 178.284 177.584 -0.180 0.000 1.232 116 A CA -0.251 51.632 52.037 -0.258 0.000 0.893 116 A CB 0.094 19.007 19.000 -0.146 0.000 1.131 116 A HN 0.691 nan 8.150 nan 0.000 0.530 117 K N 1.620 121.853 120.400 -0.279 0.000 2.121 117 K HA 0.125 4.445 4.320 0.000 0.000 0.203 117 K C 0.146 176.650 176.600 -0.161 0.000 1.041 117 K CA 1.164 57.292 56.287 -0.265 0.000 0.969 117 K CB 0.141 32.360 32.500 -0.468 0.000 0.799 117 K HN 0.803 nan 8.250 nan 0.000 0.456 118 E N 0.509 120.608 120.200 -0.169 0.000 2.275 118 E HA 0.432 4.783 4.350 0.000 0.000 0.270 118 E C -1.029 175.482 176.600 -0.148 0.000 0.882 118 E CA -0.375 55.952 56.400 -0.121 0.000 0.758 118 E CB 2.139 31.779 29.700 -0.100 0.000 1.195 118 E HN -0.088 nan 8.360 nan 0.000 0.419 119 L N 2.647 123.804 121.223 -0.109 0.000 2.333 119 L HA 0.568 4.908 4.340 0.000 0.000 0.263 119 L C -2.306 174.510 176.870 -0.089 0.000 1.014 119 L CA -1.825 52.940 54.840 -0.125 0.000 0.820 119 L CB 1.469 43.502 42.059 -0.044 0.000 1.352 119 L HN 0.351 nan 8.230 nan 0.000 0.421 120 P HA 0.162 nan 4.420 nan 0.000 0.286 120 P C 0.485 177.789 177.300 0.008 0.000 1.293 120 P CA -0.484 62.592 63.100 -0.040 0.000 0.770 120 P CB 0.486 32.173 31.700 -0.021 0.000 1.206 121 S N -2.235 113.482 115.700 0.028 0.000 2.383 121 S HA -0.067 4.403 4.470 0.000 0.000 0.229 121 S C 0.767 175.391 174.600 0.040 0.000 1.030 121 S CA 1.624 59.843 58.200 0.031 0.000 1.002 121 S CB -0.724 62.495 63.200 0.033 0.000 0.829 121 S HN 0.685 nan 8.310 nan 0.000 0.467 122 T N -1.003 113.586 114.554 0.058 0.000 3.168 122 T HA 0.527 4.877 4.350 0.000 0.000 0.373 122 T C -0.559 174.204 174.700 0.105 0.000 1.681 122 T CA 0.297 62.438 62.100 0.068 0.000 1.135 122 T CB 0.798 69.695 68.868 0.048 0.000 1.477 122 T HN 1.554 nan 8.240 nan 0.000 0.480 123 G N 1.233 110.110 108.800 0.128 0.000 2.353 123 G HA2 0.466 4.426 3.960 0.000 0.000 0.615 123 G HA3 0.466 4.426 3.960 0.000 0.000 0.615 123 G C 0.473 175.531 174.900 0.265 0.000 1.280 123 G CA 0.672 45.882 45.100 0.184 0.000 1.000 123 G HN 2.268 nan 8.290 nan 0.000 0.516 124 G N -0.187 108.824 108.800 0.352 0.000 2.370 124 G HA2 0.114 4.074 3.960 0.000 0.000 0.295 124 G HA3 0.114 4.074 3.960 0.000 0.000 0.295 124 G C -0.046 175.105 174.900 0.418 0.000 1.045 124 G CA 1.139 46.501 45.100 0.436 0.000 1.199 124 G HN 1.104 nan 8.290 nan 0.000 0.513 125 D N -0.149 120.455 120.400 0.340 0.000 2.387 125 D HA 0.679 5.319 4.640 0.000 0.000 0.251 125 D C 0.623 177.148 176.300 0.375 0.000 1.141 125 D CA 0.249 54.456 54.000 0.345 0.000 0.987 125 D CB 0.817 41.709 40.800 0.153 0.000 1.116 125 D HN 0.135 nan 8.370 nan 0.000 0.491 126 T N 0.672 115.456 114.554 0.383 0.000 2.848 126 T HA 0.584 4.935 4.350 0.000 0.000 0.285 126 T C -0.956 173.890 174.700 0.244 0.000 0.995 126 T CA -0.717 61.559 62.100 0.293 0.000 0.970 126 T CB 0.672 69.868 68.868 0.546 0.000 0.976 126 T HN 0.055 nan 8.240 nan 0.000 0.441 127 L N 2.232 123.439 121.223 -0.026 0.000 2.346 127 L HA 0.588 4.928 4.340 0.000 0.000 0.276 127 L C -0.622 176.315 176.870 0.112 0.000 1.006 127 L CA -0.778 54.190 54.840 0.214 0.000 0.817 127 L CB 1.295 43.484 42.059 0.217 0.000 1.272 127 L HN 0.589 nan 8.230 nan 0.000 0.421 128 W N 1.144 122.614 121.300 0.283 0.000 2.573 128 W HA 0.557 5.217 4.660 0.000 0.000 0.326 128 W C -0.186 176.529 176.519 0.325 0.000 1.049 128 W CA -0.574 56.933 57.345 0.270 0.000 1.220 128 W CB 2.469 32.025 29.460 0.160 0.000 1.373 128 W HN 0.340 nan 8.180 nan 0.000 0.507 129 T N 1.649 116.486 114.554 0.472 0.000 2.807 129 T HA 0.189 4.539 4.350 0.000 0.000 0.279 129 T C -0.330 174.516 174.700 0.243 0.000 0.993 129 T CA -0.214 62.066 62.100 0.300 0.000 0.970 129 T CB 1.154 70.077 68.868 0.091 0.000 0.950 129 T HN 0.341 nan 8.240 nan 0.000 0.441 130 S N 3.105 118.918 115.700 0.189 0.000 2.455 130 S HA 0.360 4.830 4.470 0.000 0.000 0.278 130 S C 1.556 176.160 174.600 0.006 0.000 1.216 130 S CA -0.116 58.149 58.200 0.108 0.000 1.055 130 S CB 0.172 63.416 63.200 0.073 0.000 0.939 130 S HN 0.924 nan 8.310 nan 0.000 0.494 131 G N 4.467 113.313 108.800 0.076 0.000 2.650 131 G HA2 0.018 3.978 3.960 0.000 0.000 0.214 131 G HA3 0.018 3.978 3.960 0.000 0.000 0.214 131 G C 1.062 175.984 174.900 0.037 0.000 1.136 131 G CA 0.335 45.482 45.100 0.079 0.000 0.789 131 G HN 0.788 nan 8.290 nan 0.000 0.536 132 I N 0.814 121.383 120.570 -0.001 0.000 2.400 132 I HA 0.030 4.200 4.170 0.000 0.000 0.248 132 I C 3.165 179.219 176.117 -0.105 0.000 1.109 132 I CA 0.743 62.027 61.300 -0.026 0.000 1.425 132 I CB -0.247 37.741 38.000 -0.020 0.000 1.094 132 I HN 0.160 nan 8.210 nan 0.000 0.425 133 A N 1.386 124.052 122.820 -0.257 0.000 1.858 133 A HA -0.157 4.163 4.320 0.000 0.000 0.216 133 A C 2.602 179.775 177.584 -0.684 0.000 1.190 133 A CA 1.986 53.700 52.037 -0.539 0.000 0.617 133 A CB -0.971 17.583 19.000 -0.744 0.000 0.827 133 A HN 0.402 nan 8.150 nan 0.000 0.443 134 A N -1.368 120.951 122.820 -0.835 0.000 1.917 134 A HA -0.214 4.106 4.320 0.000 0.000 0.219 134 A C 2.172 179.707 177.584 -0.081 0.000 1.182 134 A CA 1.986 53.605 52.037 -0.697 0.000 0.633 134 A CB -0.913 17.855 19.000 -0.387 0.000 0.819 134 A HN 0.853 nan 8.150 nan 0.000 0.448 135 Y N 0.644 120.875 120.300 -0.115 0.000 2.163 135 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 135 Y C 2.318 178.203 175.900 -0.024 0.000 1.136 135 Y CA 2.032 60.130 58.100 -0.003 0.000 1.147 135 Y CB -0.150 38.317 38.460 0.012 0.000 0.987 135 Y HN 0.320 nan 8.280 nan 0.000 0.509 136 E N 0.613 120.906 120.200 0.155 0.000 2.058 136 E HA -0.232 4.118 4.350 0.000 0.000 0.194 136 E C 2.363 178.930 176.600 -0.055 0.000 0.997 136 E CA 1.308 57.741 56.400 0.055 0.000 0.801 136 E CB -0.842 28.836 29.700 -0.038 0.000 0.746 136 E HN 0.574 nan 8.360 nan 0.000 0.450 137 A N 1.053 123.823 122.820 -0.082 0.000 2.178 137 A HA -0.057 4.263 4.320 0.000 0.000 0.218 137 A C 1.340 178.943 177.584 0.031 0.000 1.157 137 A CA 0.324 52.377 52.037 0.027 0.000 0.689 137 A CB -0.459 18.647 19.000 0.176 0.000 0.787 137 A HN 0.112 nan 8.150 nan 0.000 0.465 138 L N 1.540 122.728 121.223 -0.057 0.000 2.380 138 L HA 0.170 4.510 4.340 0.000 0.000 0.273 138 L C 1.039 177.840 176.870 -0.115 0.000 1.138 138 L CA -0.445 54.310 54.840 -0.143 0.000 0.832 138 L CB 0.915 42.864 42.059 -0.184 0.000 1.124 138 L HN 0.404 nan 8.230 nan 0.000 0.454 139 S N 1.757 117.409 115.700 -0.080 0.000 2.573 139 S HA 0.072 4.542 4.470 0.000 0.000 0.277 139 S C 1.214 175.810 174.600 -0.007 0.000 1.346 139 S CA -0.902 57.284 58.200 -0.024 0.000 1.034 139 S CB 1.326 64.530 63.200 0.007 0.000 0.879 139 S HN 0.363 nan 8.310 nan 0.000 0.528 140 V N 2.919 122.826 119.914 -0.012 0.000 2.282 140 V HA -0.103 4.017 4.120 0.000 0.000 0.249 140 V C -0.572 175.517 176.094 -0.007 0.000 1.057 140 V CA 2.075 64.366 62.300 -0.015 0.000 1.032 140 V CB -1.873 29.949 31.823 -0.002 0.000 0.645 140 V HN 0.760 nan 8.190 nan 0.000 0.447 141 P HA -0.162 nan 4.420 nan 0.000 0.218 141 P C 1.612 178.877 177.300 -0.057 0.000 1.148 141 P CA 1.522 64.606 63.100 -0.027 0.000 0.822 141 P CB -0.101 31.587 31.700 -0.020 0.000 0.784 142 F N -0.384 119.485 119.950 -0.136 0.000 2.293 142 F HA -0.043 4.484 4.527 0.000 0.000 0.297 142 F C 2.256 177.959 175.800 -0.162 0.000 1.089 142 F CA 1.107 59.010 58.000 -0.161 0.000 1.377 142 F CB -0.071 38.810 39.000 -0.199 0.000 1.051 142 F HN -0.249 nan 8.300 nan 0.000 0.511 143 R N -0.215 120.277 120.500 -0.013 0.000 2.075 143 R HA -0.149 4.191 4.340 0.000 0.000 0.232 143 R C 1.998 178.270 176.300 -0.046 0.000 1.126 143 R CA 1.540 57.558 56.100 -0.136 0.000 0.963 143 R CB -0.549 29.600 30.300 -0.251 0.000 0.858 143 R HN 0.364 nan 8.270 nan 0.000 0.435 144 Q N 0.491 120.267 119.800 -0.039 0.000 2.364 144 Q HA -0.069 4.271 4.340 0.000 0.000 0.207 144 Q C 2.058 178.008 176.000 -0.082 0.000 0.970 144 Q CA 0.699 56.483 55.803 -0.032 0.000 0.888 144 Q CB 0.055 28.777 28.738 -0.027 0.000 0.951 144 Q HN 0.338 nan 8.270 nan 0.000 0.469 145 L N 0.235 121.372 121.223 -0.143 0.000 2.071 145 L HA -0.060 4.280 4.340 0.000 0.000 0.201 145 L C 1.914 178.691 176.870 -0.155 0.000 1.076 145 L CA 1.233 55.948 54.840 -0.209 0.000 0.755 145 L CB -0.225 41.578 42.059 -0.426 0.000 0.915 145 L HN 0.299 nan 8.230 nan 0.000 0.445 146 L N -0.139 121.020 121.223 -0.108 0.000 2.217 146 L HA -0.048 4.292 4.340 0.000 0.000 0.211 146 L C 1.120 177.943 176.870 -0.078 0.000 1.107 146 L CA 0.014 54.831 54.840 -0.038 0.000 0.783 146 L CB -0.398 41.706 42.059 0.075 0.000 0.919 146 L HN 0.147 nan 8.230 nan 0.000 0.442 147 S N 0.078 115.704 115.700 -0.123 0.000 2.510 147 S HA 0.362 4.832 4.470 0.000 0.000 0.279 147 S C 1.061 175.440 174.600 -0.368 0.000 1.284 147 S CA 0.545 58.528 58.200 -0.362 0.000 1.059 147 S CB 0.995 64.042 63.200 -0.255 0.000 0.901 147 S HN 0.570 nan 8.310 nan 0.000 0.491 148 G N 2.558 111.065 108.800 -0.489 0.000 2.232 148 G HA2 -0.190 3.770 3.960 0.000 0.000 0.226 148 G HA3 -0.190 3.770 3.960 0.000 0.000 0.226 148 G C -0.022 174.830 174.900 -0.080 0.000 0.996 148 G CA -0.406 44.573 45.100 -0.202 0.000 0.626 148 G HN 0.571 nan 8.290 nan 0.000 0.509 149 L N 0.634 121.811 121.223 -0.077 0.000 2.379 149 L HA 0.722 5.062 4.340 0.000 0.000 0.269 149 L C 0.950 177.838 176.870 0.031 0.000 1.084 149 L CA -0.843 53.987 54.840 -0.017 0.000 0.802 149 L CB 1.080 43.125 42.059 -0.023 0.000 1.175 149 L HN 0.116 nan 8.230 nan 0.000 0.448 150 R N 1.046 121.580 120.500 0.057 0.000 2.732 150 R HA 0.814 5.154 4.340 0.000 0.000 0.278 150 R C -0.965 175.396 176.300 0.102 0.000 0.976 150 R CA -0.667 55.495 56.100 0.105 0.000 0.963 150 R CB 2.006 32.366 30.300 0.100 0.000 1.150 150 R HN 0.726 nan 8.270 nan 0.000 0.478 151 A N 1.263 124.174 122.820 0.151 0.000 2.393 151 A HA 0.294 4.614 4.320 0.000 0.000 0.306 151 A C -0.909 176.747 177.584 0.120 0.000 1.050 151 A CA -0.673 51.429 52.037 0.108 0.000 0.724 151 A CB 1.360 20.413 19.000 0.089 0.000 1.248 151 A HN 0.792 nan 8.150 nan 0.000 0.424 152 E N 1.688 121.921 120.200 0.055 0.000 2.360 152 E HA 0.185 4.535 4.350 0.000 0.000 0.269 152 E C -0.912 175.705 176.600 0.028 0.000 1.022 152 E CA -0.073 56.369 56.400 0.069 0.000 0.887 152 E CB 0.374 30.110 29.700 0.060 0.000 0.990 152 E HN 0.693 nan 8.360 nan 0.000 0.426 153 H N 3.548 122.703 119.070 0.141 0.000 2.547 153 H HA 0.212 4.768 4.556 0.000 0.000 0.342 153 H C -1.162 174.300 175.328 0.222 0.000 1.048 153 H CA -0.677 55.510 56.048 0.231 0.000 1.204 153 H CB 1.567 31.500 29.762 0.286 0.000 1.493 153 H HN 0.546 nan 8.280 nan 0.000 0.511 154 D N 3.243 123.864 120.400 0.368 0.000 2.502 154 D HA -0.016 4.624 4.640 0.000 0.000 0.249 154 D C 0.644 177.171 176.300 0.379 0.000 1.092 154 D CA -0.564 53.619 54.000 0.305 0.000 0.839 154 D CB 1.335 42.269 40.800 0.223 0.000 1.264 154 D HN 0.362 nan 8.370 nan 0.000 0.511 155 F N 4.851 124.807 119.950 0.009 0.000 2.161 155 F HA -0.140 4.387 4.527 0.000 0.000 0.300 155 F C 1.696 177.592 175.800 0.162 0.000 1.089 155 F CA 1.458 59.272 58.000 -0.310 0.000 1.282 155 F CB 0.252 38.610 39.000 -1.071 0.000 1.010 155 F HN 0.309 nan 8.300 nan 0.000 0.485 156 R N 0.600 121.096 120.500 -0.005 0.000 2.115 156 R HA -0.089 4.252 4.340 0.000 0.000 0.226 156 R C 2.251 178.594 176.300 0.071 0.000 1.100 156 R CA 1.236 57.348 56.100 0.020 0.000 0.980 156 R CB -0.614 29.834 30.300 0.246 0.000 0.875 156 R HN 0.260 nan 8.270 nan 0.000 0.445 157 K N 0.213 120.693 120.400 0.133 0.000 2.173 157 K HA -0.181 4.139 4.320 0.000 0.000 0.207 157 K C 1.637 178.199 176.600 -0.063 0.000 1.046 157 K CA 1.825 58.154 56.287 0.071 0.000 0.929 157 K CB -0.088 32.478 32.500 0.109 0.000 0.720 157 K HN 0.110 nan 8.250 nan 0.000 0.453 158 S N -1.220 114.410 115.700 -0.117 0.000 2.512 158 S HA 0.206 4.677 4.470 0.000 0.000 0.216 158 S C -0.344 173.901 174.600 -0.592 0.000 1.006 158 S CA -0.564 57.383 58.200 -0.421 0.000 0.915 158 S CB 0.331 63.094 63.200 -0.729 0.000 0.824 158 S HN 0.223 nan 8.310 nan 0.000 0.497 159 F N 2.659 122.467 119.950 -0.238 0.000 2.366 159 F HA 0.441 4.968 4.527 0.000 0.000 0.357 159 F C -2.708 173.088 175.800 -0.006 0.000 1.107 159 F CA -2.314 55.553 58.000 -0.221 0.000 1.208 159 F CB 1.270 39.781 39.000 -0.815 0.000 1.464 159 F HN -0.026 nan 8.300 nan 0.000 0.501 160 P HA -0.016 nan 4.420 nan 0.000 0.268 160 P C 0.841 177.917 177.300 -0.375 0.000 1.204 160 P CA 0.240 63.215 63.100 -0.208 0.000 0.768 160 P CB 0.947 32.269 31.700 -0.631 0.000 0.842 161 E N 3.391 123.268 120.200 -0.539 0.000 2.051 161 E HA -0.252 4.099 4.350 0.000 0.000 0.192 161 E C 1.381 177.541 176.600 -0.733 0.000 0.991 161 E CA 1.163 56.814 56.400 -1.249 0.000 0.799 161 E CB -0.504 28.475 29.700 -1.201 0.000 0.748 161 E HN 0.587 nan 8.360 nan 0.000 0.449 162 Y N 0.483 120.558 120.300 -0.375 0.000 2.465 162 Y HA -0.081 4.469 4.550 0.000 0.000 0.289 162 Y C 1.638 177.386 175.900 -0.252 0.000 1.150 162 Y CA 1.048 58.980 58.100 -0.280 0.000 1.293 162 Y CB -0.348 37.999 38.460 -0.188 0.000 0.977 162 Y HN -0.118 nan 8.280 nan 0.000 0.556 163 K N -0.645 119.285 120.400 -0.782 0.000 2.418 163 K HA 0.016 4.336 4.320 0.000 0.000 0.195 163 K C -0.774 175.428 176.600 -0.663 0.000 1.035 163 K CA 0.337 56.229 56.287 -0.659 0.000 1.003 163 K CB -0.005 32.061 32.500 -0.723 0.000 0.793 163 K HN 0.359 nan 8.250 nan 0.000 0.494 164 Y N 0.974 121.070 120.300 -0.340 0.000 2.748 164 Y HA 0.217 4.768 4.550 0.000 0.000 0.359 164 Y C -0.122 175.655 175.900 -0.205 0.000 1.030 164 Y CA -0.800 57.191 58.100 -0.182 0.000 1.169 164 Y CB 0.630 39.055 38.460 -0.058 0.000 1.127 164 Y HN -0.023 nan 8.280 nan 0.000 0.644 165 R N -1.792 118.661 120.500 -0.078 0.000 2.478 165 R HA 0.275 4.615 4.340 0.000 0.000 0.357 165 R C -0.031 176.257 176.300 -0.021 0.000 0.771 165 R CA -0.393 55.658 56.100 -0.081 0.000 1.002 165 R CB -0.315 29.808 30.300 -0.296 0.000 1.595 165 R HN -0.013 nan 8.270 nan 0.000 0.562 166 K N 1.130 121.527 120.400 -0.006 0.000 2.459 166 K HA 0.091 4.411 4.320 0.000 0.000 0.193 166 K C 0.131 176.751 176.600 0.033 0.000 1.030 166 K CA 1.114 57.401 56.287 0.001 0.000 1.026 166 K CB 0.857 33.347 32.500 -0.017 0.000 0.809 166 K HN 0.516 nan 8.250 nan 0.000 0.504 167 T N -3.901 110.692 114.554 0.065 0.000 3.193 167 T HA 0.181 4.532 4.350 0.000 0.000 0.332 167 T C 0.573 175.341 174.700 0.113 0.000 1.208 167 T CA -0.939 61.208 62.100 0.078 0.000 1.080 167 T CB 1.676 70.589 68.868 0.075 0.000 1.180 167 T HN 0.088 nan 8.240 nan 0.000 0.469 168 E N 1.334 121.596 120.200 0.102 0.000 2.147 168 E HA -0.284 4.066 4.350 0.000 0.000 0.199 168 E C 1.083 177.754 176.600 0.119 0.000 1.005 168 E CA 2.084 58.553 56.400 0.116 0.000 0.810 168 E CB 0.002 29.749 29.700 0.078 0.000 0.736 168 E HN 0.794 nan 8.360 nan 0.000 0.460 169 E N 0.214 120.474 120.200 0.101 0.000 2.418 169 E HA -0.104 4.246 4.350 0.000 0.000 0.197 169 E C 1.594 178.274 176.600 0.134 0.000 1.026 169 E CA 0.779 57.236 56.400 0.095 0.000 0.862 169 E CB 0.055 29.800 29.700 0.075 0.000 0.799 169 E HN 0.402 nan 8.360 nan 0.000 0.518 170 E N -0.183 120.122 120.200 0.175 0.000 2.057 170 E HA -0.103 4.247 4.350 0.000 0.000 0.190 170 E C 1.728 178.530 176.600 0.337 0.000 0.969 170 E CA 0.277 56.825 56.400 0.246 0.000 0.812 170 E CB -0.058 29.781 29.700 0.232 0.000 0.777 170 E HN 0.435 nan 8.360 nan 0.000 0.455 171 H N -0.489 118.692 119.070 0.185 0.000 2.560 171 H HA -0.103 4.453 4.556 0.001 0.000 0.283 171 H C 1.965 177.422 175.328 0.215 0.000 1.028 171 H CA 0.770 56.941 56.048 0.205 0.000 1.221 171 H CB 0.505 30.341 29.762 0.124 0.000 1.363 171 H HN 0.118 nan 8.280 nan 0.000 0.594 172 Q N 0.757 120.675 119.800 0.196 0.000 2.089 172 Q HA -0.043 4.297 4.340 0.000 0.000 0.195 172 Q C 2.387 178.433 176.000 0.078 0.000 0.963 172 Q CA 0.978 56.825 55.803 0.074 0.000 0.834 172 Q CB 0.040 28.811 28.738 0.054 0.000 0.906 172 Q HN 0.305 nan 8.270 nan 0.000 0.452 173 R N -1.041 119.525 120.500 0.111 0.000 2.080 173 R HA -0.190 4.150 4.340 0.000 0.000 0.236 173 R C 1.999 178.300 176.300 0.001 0.000 1.137 173 R CA 1.799 57.928 56.100 0.047 0.000 0.943 173 R CB -0.709 29.642 30.300 0.085 0.000 0.846 173 R HN 0.416 nan 8.270 nan 0.000 0.431 174 W N 1.415 122.672 121.300 -0.072 0.000 2.333 174 W HA -0.224 4.436 4.660 -0.000 0.000 0.316 174 W C 2.352 178.841 176.519 -0.050 0.000 1.215 174 W CA 1.645 58.924 57.345 -0.110 0.000 1.278 174 W CB -0.269 29.176 29.460 -0.025 0.000 1.154 174 W HN -0.019 nan 8.180 nan 0.000 0.486 175 R N 0.035 120.702 120.500 0.277 0.000 2.133 175 R HA -0.285 4.055 4.340 0.000 0.000 0.245 175 R C 2.375 178.543 176.300 -0.221 0.000 1.137 175 R CA 2.366 58.504 56.100 0.064 0.000 0.947 175 R CB -0.803 29.518 30.300 0.034 0.000 0.865 175 R HN 0.347 nan 8.270 nan 0.000 0.437 176 E N -0.680 119.403 120.200 -0.193 0.000 2.216 176 E HA -0.103 4.247 4.350 0.000 0.000 0.192 176 E C 1.669 178.047 176.600 -0.370 0.000 0.988 176 E CA 0.732 56.992 56.400 -0.232 0.000 0.834 176 E CB 0.056 29.660 29.700 -0.159 0.000 0.772 176 E HN 0.436 nan 8.360 nan 0.000 0.479 177 A N 0.444 122.964 122.820 -0.499 0.000 2.019 177 A HA -0.097 4.223 4.320 0.000 0.000 0.219 177 A C 2.256 179.221 177.584 -1.031 0.000 1.164 177 A CA 1.023 52.596 52.037 -0.774 0.000 0.644 177 A CB -0.284 18.178 19.000 -0.896 0.000 0.805 177 A HN 0.203 nan 8.150 nan 0.000 0.449 178 V N -0.491 118.877 119.914 -0.911 0.000 2.346 178 V HA -0.136 3.985 4.120 0.000 0.000 0.244 178 V C 3.034 178.855 176.094 -0.455 0.000 1.037 178 V CA 1.654 63.504 62.300 -0.752 0.000 1.029 178 V CB -1.094 30.211 31.823 -0.863 0.000 0.663 178 V HN 0.572 nan 8.190 nan 0.000 0.454 179 A N -0.087 122.516 122.820 -0.361 0.000 1.940 179 A HA -0.281 4.039 4.320 0.000 0.000 0.219 179 A C 2.327 179.784 177.584 -0.211 0.000 1.176 179 A CA 2.350 54.252 52.037 -0.225 0.000 0.631 179 A CB -0.445 18.451 19.000 -0.174 0.000 0.814 179 A HN 0.537 nan 8.150 nan 0.000 0.446 180 K N -0.411 119.827 120.400 -0.269 0.000 2.044 180 K HA -0.056 4.264 4.320 0.000 0.000 0.204 180 K C -0.350 176.124 176.600 -0.210 0.000 1.049 180 K CA 0.979 57.132 56.287 -0.223 0.000 0.945 180 K CB -0.056 32.298 32.500 -0.244 0.000 0.724 180 K HN 0.403 nan 8.250 nan 0.000 0.440 181 N N 2.636 121.143 118.700 -0.322 0.000 2.801 181 N HA 0.241 4.982 4.740 0.000 0.000 0.235 181 N C -2.624 172.774 175.510 -0.188 0.000 1.069 181 N CA -1.200 51.708 53.050 -0.236 0.000 0.946 181 N CB 1.579 39.828 38.487 -0.396 0.000 1.212 181 N HN 0.175 nan 8.380 nan 0.000 0.509 182 P HA 0.435 nan 4.420 nan 0.000 0.297 182 P C -2.635 174.686 177.300 0.035 0.000 1.307 182 P CA -1.621 61.458 63.100 -0.036 0.000 0.773 182 P CB 0.033 31.713 31.700 -0.034 0.000 1.265 183 P HA 0.222 nan 4.420 nan 0.000 0.276 183 P C -0.882 176.453 177.300 0.057 0.000 1.235 183 P CA 0.320 63.472 63.100 0.085 0.000 0.772 183 P CB 0.184 31.931 31.700 0.079 0.000 0.871 184 L N 0.897 122.155 121.223 0.059 0.000 2.403 184 L HA 0.630 4.970 4.340 0.000 0.000 0.253 184 L C -1.478 175.352 176.870 -0.066 0.000 1.045 184 L CA -1.276 53.550 54.840 -0.023 0.000 0.845 184 L CB 1.393 43.407 42.059 -0.074 0.000 1.447 184 L HN 0.084 nan 8.230 nan 0.000 0.411 185 L N 0.607 121.755 121.223 -0.124 0.000 2.387 185 L HA 0.674 5.014 4.340 0.000 0.000 0.266 185 L C -0.693 176.032 176.870 -0.242 0.000 1.059 185 L CA -0.742 54.057 54.840 -0.067 0.000 0.801 185 L CB 1.262 43.338 42.059 0.028 0.000 1.223 185 L HN 0.580 nan 8.230 nan 0.000 0.456 186 H N -0.965 118.277 119.070 0.288 0.000 3.079 186 H HA 0.312 4.868 4.556 0.000 0.000 0.356 186 H C -2.547 172.976 175.328 0.325 0.000 1.221 186 H CA -1.781 54.459 56.048 0.319 0.000 1.185 186 H CB 2.087 32.076 29.762 0.379 0.000 1.882 186 H HN 0.257 nan 8.280 nan 0.000 0.543 187 P HA -0.034 nan 4.420 nan 0.000 0.269 187 P C 0.936 178.447 177.300 0.351 0.000 1.217 187 P CA -0.000 63.287 63.100 0.311 0.000 0.783 187 P CB 1.160 33.018 31.700 0.264 0.000 0.898 188 V N 1.417 121.457 119.914 0.211 0.000 2.379 188 V HA -0.044 4.076 4.120 0.000 0.000 0.243 188 V C 0.910 177.148 176.094 0.240 0.000 1.035 188 V CA 1.263 63.688 62.300 0.208 0.000 1.035 188 V CB -0.053 31.838 31.823 0.112 0.000 0.673 188 V HN 0.265 nan 8.190 nan 0.000 0.457 189 V N 2.023 122.024 119.914 0.144 0.000 2.328 189 V HA 0.382 4.502 4.120 0.000 0.000 0.278 189 V C 0.120 176.312 176.094 0.164 0.000 1.021 189 V CA -0.463 61.939 62.300 0.171 0.000 0.838 189 V CB 1.215 33.118 31.823 0.133 0.000 0.999 189 V HN 0.359 nan 8.190 nan 0.000 0.447 190 R N 3.029 123.612 120.500 0.138 0.000 2.474 190 R HA 0.522 4.862 4.340 0.000 0.000 0.295 190 R C -0.439 175.795 176.300 -0.110 0.000 0.980 190 R CA -0.400 55.697 56.100 -0.005 0.000 0.934 190 R CB 1.346 31.503 30.300 -0.237 0.000 1.101 190 R HN 0.664 nan 8.270 nan 0.000 0.469 191 T N 3.836 118.225 114.554 -0.275 0.000 2.743 191 T HA 0.081 4.431 4.350 0.000 0.000 0.293 191 T C -0.338 174.189 174.700 -0.287 0.000 0.945 191 T CA -0.362 61.494 62.100 -0.408 0.000 1.030 191 T CB 0.297 68.687 68.868 -0.797 0.000 0.912 191 T HN 0.404 nan 8.240 nan 0.000 0.483 192 H N 5.033 123.987 119.070 -0.193 0.000 2.964 192 H HA 0.059 4.615 4.556 0.000 0.000 0.328 192 H C -1.803 173.553 175.328 0.048 0.000 1.030 192 H CA -1.612 54.394 56.048 -0.071 0.000 1.445 192 H CB 1.199 30.912 29.762 -0.080 0.000 1.449 192 H HN 0.348 nan 8.280 nan 0.000 0.581 193 P HA -0.180 nan 4.420 nan 0.000 0.214 193 P C 1.397 178.892 177.300 0.324 0.000 1.163 193 P CA 1.103 64.437 63.100 0.389 0.000 0.883 193 P CB 0.461 32.276 31.700 0.192 0.000 0.788 194 V N -0.999 119.150 119.914 0.391 0.000 2.339 194 V HA -0.120 4.000 4.120 0.000 0.000 0.234 194 V C 2.443 178.470 176.094 -0.111 0.000 1.053 194 V CA 1.760 64.120 62.300 0.099 0.000 1.042 194 V CB -1.537 30.315 31.823 0.048 0.000 0.678 194 V HN 0.154 nan 8.190 nan 0.000 0.475 195 S N 0.144 115.520 115.700 -0.540 0.000 2.452 195 S HA -0.245 4.225 4.470 0.000 0.000 0.253 195 S C 1.654 176.124 174.600 -0.216 0.000 1.061 195 S CA 3.489 61.379 58.200 -0.518 0.000 1.273 195 S CB -0.841 61.842 63.200 -0.862 0.000 1.191 195 S HN 1.547 nan 8.310 nan 0.000 0.430 196 G N 0.072 108.802 108.800 -0.117 0.000 2.296 196 G HA2 -0.126 3.834 3.960 0.000 0.000 0.188 196 G HA3 -0.126 3.834 3.960 0.000 0.000 0.188 196 G C -0.224 174.612 174.900 -0.108 0.000 1.000 196 G CA 0.086 45.139 45.100 -0.078 0.000 0.672 196 G HN 0.678 nan 8.290 nan 0.000 0.483 197 K N 1.552 121.889 120.400 -0.106 0.000 2.270 197 K HA 0.445 4.765 4.320 0.000 0.000 0.276 197 K C 0.226 176.715 176.600 -0.184 0.000 1.023 197 K CA -0.392 55.815 56.287 -0.135 0.000 0.955 197 K CB 0.727 33.161 32.500 -0.110 0.000 0.975 197 K HN 0.190 nan 8.250 nan 0.000 0.471 198 Q N 0.770 120.361 119.800 -0.347 0.000 2.373 198 Q HA 0.388 4.728 4.340 0.000 0.000 0.255 198 Q C -0.395 175.297 176.000 -0.512 0.000 0.980 198 Q CA -0.119 55.365 55.803 -0.531 0.000 0.882 198 Q CB 1.475 29.612 28.738 -1.002 0.000 1.249 198 Q HN 0.732 nan 8.270 nan 0.000 0.438 199 A N 1.885 124.548 122.820 -0.262 0.000 2.572 199 A HA 0.543 4.863 4.320 0.000 0.000 0.295 199 A C -1.071 176.612 177.584 0.166 0.000 1.072 199 A CA -0.773 51.252 52.037 -0.021 0.000 0.691 199 A CB 1.136 20.150 19.000 0.024 0.000 1.291 199 A HN 0.630 nan 8.150 nan 0.000 0.404 200 L N 1.491 122.864 121.223 0.249 0.000 2.369 200 L HA 0.249 4.589 4.340 0.000 0.000 0.279 200 L C -0.668 176.408 176.870 0.343 0.000 1.108 200 L CA 0.162 55.177 54.840 0.292 0.000 0.852 200 L CB 0.263 42.470 42.059 0.246 0.000 1.169 200 L HN 0.695 nan 8.230 nan 0.000 0.452 201 F N 6.285 126.333 119.950 0.163 0.000 2.532 201 F HA 0.410 4.937 4.527 -0.000 0.000 0.313 201 F C -0.241 175.715 175.800 0.260 0.000 1.301 201 F CA -0.745 57.359 58.000 0.173 0.000 1.154 201 F CB 0.433 39.511 39.000 0.130 0.000 1.335 201 F HN 0.102 nan 8.300 nan 0.000 0.542 202 V N 0.742 120.714 119.914 0.097 0.000 3.141 202 V HA 0.786 4.906 4.120 0.000 0.000 0.312 202 V C -1.322 174.871 176.094 0.166 0.000 1.157 202 V CA -0.982 61.394 62.300 0.127 0.000 1.041 202 V CB 2.084 34.010 31.823 0.172 0.000 1.071 202 V HN 0.565 nan 8.190 nan 0.000 0.441 203 N N -1.699 117.152 118.700 0.253 0.000 2.555 203 N HA 0.257 4.997 4.740 0.000 0.000 0.265 203 N C -0.025 175.522 175.510 0.062 0.000 1.135 203 N CA -0.229 52.940 53.050 0.198 0.000 0.925 203 N CB 1.828 40.385 38.487 0.117 0.000 1.662 203 N HN 0.833 nan 8.380 nan 0.000 0.489 204 E N 1.054 121.059 120.200 -0.325 0.000 2.401 204 E HA -0.060 4.290 4.350 0.000 0.000 0.199 204 E C 1.479 177.815 176.600 -0.439 0.000 1.023 204 E CA 1.452 57.320 56.400 -0.887 0.000 0.859 204 E CB -0.436 28.690 29.700 -0.956 0.000 0.780 204 E HN 0.751 nan 8.360 nan 0.000 0.523 205 G N -0.124 108.490 108.800 -0.309 0.000 2.414 205 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 205 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 205 G C 0.961 175.447 174.900 -0.690 0.000 1.188 205 G CA 0.817 45.574 45.100 -0.572 0.000 0.783 205 G HN 0.296 nan 8.290 nan 0.000 0.537 206 F N -0.015 120.000 119.950 0.108 0.000 2.699 206 F HA 0.281 4.809 4.527 0.000 0.000 0.295 206 F C 1.231 177.055 175.800 0.039 0.000 1.052 206 F CA -0.438 57.664 58.000 0.171 0.000 1.239 206 F CB -0.463 38.800 39.000 0.438 0.000 1.018 206 F HN -0.245 nan 8.300 nan 0.000 0.627 207 T N 1.773 116.349 114.554 0.037 0.000 2.778 207 T HA 0.062 4.412 4.350 0.000 0.000 0.282 207 T C 1.413 176.174 174.700 0.101 0.000 0.983 207 T CA 1.045 63.056 62.100 -0.148 0.000 1.193 207 T CB 0.561 69.405 68.868 -0.041 0.000 0.938 207 T HN 0.421 nan 8.240 nan 0.000 0.523 208 T N 1.674 116.263 114.554 0.060 0.000 3.021 208 T HA 0.189 4.539 4.350 0.000 0.000 0.245 208 T C 0.691 175.442 174.700 0.085 0.000 1.028 208 T CA -0.281 61.882 62.100 0.105 0.000 1.139 208 T CB 0.237 69.162 68.868 0.094 0.000 0.884 208 T HN 0.775 nan 8.240 nan 0.000 0.457 209 R N -0.356 120.169 120.500 0.042 0.000 2.728 209 R HA 0.596 4.936 4.340 0.000 0.000 0.274 209 R C -1.990 174.317 176.300 0.012 0.000 1.032 209 R CA -1.009 55.105 56.100 0.023 0.000 0.866 209 R CB 0.530 30.849 30.300 0.031 0.000 1.263 209 R HN 0.152 nan 8.270 nan 0.000 0.475 210 I N 2.909 123.481 120.570 0.002 0.000 2.365 210 I HA 0.162 4.332 4.170 0.000 0.000 0.291 210 I C 1.451 177.575 176.117 0.013 0.000 1.004 210 I CA -0.768 60.537 61.300 0.009 0.000 1.311 210 I CB 2.036 40.032 38.000 -0.006 0.000 1.401 210 I HN 0.670 nan 8.210 nan 0.000 0.491 211 V N 0.590 120.517 119.914 0.023 0.000 3.174 211 V HA 0.042 4.162 4.120 0.000 0.000 0.254 211 V C 0.993 177.095 176.094 0.013 0.000 1.120 211 V CA 0.751 63.064 62.300 0.021 0.000 1.114 211 V CB -0.313 31.528 31.823 0.030 0.000 0.756 211 V HN 0.680 nan 8.190 nan 0.000 0.467 212 D N 1.809 122.214 120.400 0.009 0.000 2.319 212 D HA 0.213 4.853 4.640 0.000 0.000 0.230 212 D C 0.593 176.885 176.300 -0.013 0.000 1.094 212 D CA 0.832 54.832 54.000 0.000 0.000 0.856 212 D CB 0.958 41.758 40.800 0.000 0.000 0.915 212 D HN 0.637 nan 8.370 nan 0.000 0.517 213 V N -2.782 117.123 119.914 -0.014 0.000 3.167 213 V HA 0.570 4.690 4.120 0.000 0.000 0.310 213 V C 0.312 176.397 176.094 -0.016 0.000 1.207 213 V CA -1.147 61.138 62.300 -0.024 0.000 1.059 213 V CB 1.528 33.328 31.823 -0.037 0.000 1.079 213 V HN 0.017 nan 8.190 nan 0.000 0.446 214 S N -0.703 114.986 115.700 -0.018 0.000 2.608 214 S HA 0.226 4.696 4.470 0.000 0.000 0.261 214 S C 0.969 175.564 174.600 -0.008 0.000 1.314 214 S CA 0.845 59.038 58.200 -0.011 0.000 0.992 214 S CB 0.862 64.055 63.200 -0.013 0.000 0.935 214 S HN 1.052 nan 8.310 nan 0.000 0.564 215 E N 0.963 121.163 120.200 -0.001 0.000 2.038 215 E HA -0.193 4.157 4.350 0.000 0.000 0.195 215 E C 1.695 178.296 176.600 0.001 0.000 1.000 215 E CA 1.320 57.723 56.400 0.004 0.000 0.803 215 E CB -0.098 29.608 29.700 0.009 0.000 0.750 215 E HN 0.568 nan 8.360 nan 0.000 0.448 216 K N 0.493 120.893 120.400 -0.001 0.000 2.152 216 K HA -0.173 4.147 4.320 0.000 0.000 0.206 216 K C 2.021 178.615 176.600 -0.009 0.000 1.048 216 K CA 1.394 57.680 56.287 -0.002 0.000 0.933 216 K CB -0.169 32.329 32.500 -0.004 0.000 0.721 216 K HN 0.322 nan 8.250 nan 0.000 0.447 217 E N 0.286 120.476 120.200 -0.017 0.000 2.047 217 E HA -0.128 4.222 4.350 0.000 0.000 0.191 217 E C 2.094 178.677 176.600 -0.028 0.000 0.987 217 E CA 1.123 57.506 56.400 -0.029 0.000 0.799 217 E CB -0.106 29.570 29.700 -0.040 0.000 0.752 217 E HN 0.152 nan 8.360 nan 0.000 0.449 218 S N 0.825 116.511 115.700 -0.023 0.000 2.359 218 S HA -0.282 4.188 4.470 0.000 0.000 0.222 218 S C 1.851 176.430 174.600 -0.035 0.000 1.038 218 S CA 1.747 59.931 58.200 -0.028 0.000 1.051 218 S CB -0.242 62.950 63.200 -0.015 0.000 0.944 218 S HN 0.232 nan 8.310 nan 0.000 0.433 219 E N 0.863 121.053 120.200 -0.017 0.000 2.086 219 E HA -0.210 4.140 4.350 0.000 0.000 0.200 219 E C 2.440 179.034 176.600 -0.010 0.000 1.012 219 E CA 1.294 57.689 56.400 -0.009 0.000 0.812 219 E CB -0.446 29.262 29.700 0.012 0.000 0.743 219 E HN 0.663 nan 8.360 nan 0.000 0.453 220 A N 1.223 124.044 122.820 0.001 0.000 1.877 220 A HA -0.172 4.148 4.320 0.000 0.000 0.216 220 A C 2.223 179.834 177.584 0.045 0.000 1.186 220 A CA 1.142 53.191 52.037 0.020 0.000 0.620 220 A CB -0.660 18.345 19.000 0.007 0.000 0.822 220 A HN 0.114 nan 8.150 nan 0.000 0.443 221 L N -0.709 120.526 121.223 0.021 0.000 1.961 221 L HA -0.177 4.163 4.340 0.000 0.000 0.210 221 L C 2.653 179.533 176.870 0.016 0.000 1.072 221 L CA 1.362 56.242 54.840 0.067 0.000 0.749 221 L CB -0.696 41.373 42.059 0.018 0.000 0.889 221 L HN 0.375 nan 8.230 nan 0.000 0.432 222 L N -0.132 120.999 121.223 -0.155 0.000 2.089 222 L HA -0.277 4.063 4.340 0.000 0.000 0.213 222 L C 3.045 179.577 176.870 -0.564 0.000 1.079 222 L CA 1.570 56.104 54.840 -0.509 0.000 0.758 222 L CB -0.976 40.732 42.059 -0.585 0.000 0.891 222 L HN 0.464 nan 8.230 nan 0.000 0.433 223 S N -0.233 115.350 115.700 -0.195 0.000 2.399 223 S HA -0.263 4.207 4.470 0.000 0.000 0.231 223 S C 1.887 176.511 174.600 0.041 0.000 1.022 223 S CA 1.625 59.809 58.200 -0.027 0.000 0.983 223 S CB -0.526 nan 63.200 nan 0.000 0.803 223 S HN 0.369 nan 8.310 nan 0.000 0.480 224 F N 1.742 121.652 119.950 -0.067 0.000 2.128 224 F HA 0.102 4.629 4.527 0.000 0.000 0.295 224 F C 1.829 177.616 175.800 -0.021 0.000 1.100 224 F CA 0.854 58.830 58.000 -0.041 0.000 1.260 224 F CB -0.346 38.630 39.000 -0.040 0.000 1.009 224 F HN 0.183 nan 8.300 nan 0.000 0.476 225 L N -0.733 120.399 121.223 -0.151 0.000 2.042 225 L HA -0.228 4.112 4.340 0.000 0.000 0.210 225 L C 2.395 179.229 176.870 -0.060 0.000 1.076 225 L CA 1.037 55.771 54.840 -0.176 0.000 0.749 225 L CB -0.944 41.079 42.059 -0.059 0.000 0.893 225 L HN 0.102 nan 8.230 nan 0.000 0.432 226 F N 0.095 120.001 119.950 -0.073 0.000 2.408 226 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 226 F C 2.265 177.969 175.800 -0.160 0.000 1.090 226 F CA 0.670 58.622 58.000 -0.080 0.000 1.427 226 F CB -1.077 37.913 39.000 -0.017 0.000 1.070 226 F HN 0.045 nan 8.300 nan 0.000 0.549 227 A N -1.377 121.421 122.820 -0.036 0.000 1.944 227 A HA -0.013 4.307 4.320 0.000 0.000 0.207 227 A C 1.979 179.405 177.584 -0.263 0.000 1.265 227 A CA 0.702 52.654 52.037 -0.142 0.000 0.712 227 A CB -0.916 18.017 19.000 -0.111 0.000 0.915 227 A HN 0.318 nan 8.150 nan 0.000 0.470 228 H N 1.745 120.496 119.070 -0.531 0.000 2.296 228 H HA -0.237 4.319 4.556 0.000 0.000 0.291 228 H C 1.803 176.956 175.328 -0.292 0.000 1.074 228 H CA 2.723 58.436 56.048 -0.559 0.000 1.176 228 H CB -0.673 28.556 29.762 -0.888 0.000 1.357 228 H HN 0.494 nan 8.280 nan 0.000 0.520 229 I N 0.056 120.472 120.570 -0.256 0.000 2.707 229 I HA -0.192 3.978 4.170 0.000 0.000 0.266 229 I C 1.776 177.636 176.117 -0.429 0.000 1.215 229 I CA 2.145 63.324 61.300 -0.201 0.000 1.442 229 I CB -1.475 36.452 38.000 -0.123 0.000 1.108 229 I HN 0.497 nan 8.210 nan 0.000 0.464 230 T N -2.061 112.142 114.554 -0.585 0.000 3.244 230 T HA 0.185 4.535 4.350 0.000 0.000 0.254 230 T C 0.578 174.937 174.700 -0.569 0.000 1.024 230 T CA -0.631 61.025 62.100 -0.740 0.000 0.920 230 T CB -0.565 67.894 68.868 -0.682 0.000 1.042 230 T HN 0.440 nan 8.240 nan 0.000 0.572 231 K N 1.910 121.862 120.400 -0.748 0.000 2.379 231 K HA 0.202 4.522 4.320 0.000 0.000 0.284 231 K C -1.767 174.462 176.600 -0.619 0.000 1.044 231 K CA -2.061 53.699 56.287 -0.879 0.000 0.974 231 K CB 0.868 32.343 32.500 -1.709 0.000 0.962 231 K HN -0.063 nan 8.250 nan 0.000 0.474 232 P HA -0.275 nan 4.420 nan 0.000 0.219 232 P C 0.326 177.599 177.300 -0.044 0.000 1.161 232 P CA 1.563 64.574 63.100 -0.148 0.000 0.909 232 P CB 0.097 31.733 31.700 -0.107 0.000 0.793 233 E N -1.490 118.691 120.200 -0.031 0.000 2.520 233 E HA -0.093 4.257 4.350 0.000 0.000 0.201 233 E C 0.744 177.669 176.600 0.541 0.000 1.122 233 E CA 0.743 57.281 56.400 0.231 0.000 0.896 233 E CB -0.796 29.082 29.700 0.296 0.000 0.891 233 E HN 0.286 nan 8.360 nan 0.000 0.533 234 F N 0.907 120.890 119.950 0.054 0.000 2.720 234 F HA 0.301 4.828 4.527 0.000 0.000 0.301 234 F C 1.119 176.978 175.800 0.098 0.000 1.103 234 F CA -0.364 57.651 58.000 0.025 0.000 1.291 234 F CB 0.059 38.973 39.000 -0.143 0.000 1.086 234 F HN -0.043 nan 8.300 nan 0.000 0.592 235 Q N -0.618 119.357 119.800 0.292 0.000 2.427 235 Q HA 0.648 4.988 4.340 0.000 0.000 0.232 235 Q C -1.122 175.046 176.000 0.278 0.000 1.018 235 Q CA -0.879 55.094 55.803 0.283 0.000 0.965 235 Q CB 2.853 31.734 28.738 0.238 0.000 1.232 235 Q HN -0.125 nan 8.270 nan 0.000 0.510 236 V N 0.120 120.229 119.914 0.325 0.000 2.789 236 V HA 0.478 4.598 4.120 0.000 0.000 0.300 236 V C -1.951 174.340 176.094 0.328 0.000 1.184 236 V CA -0.523 61.954 62.300 0.295 0.000 0.930 236 V CB 1.888 33.916 31.823 0.342 0.000 1.041 236 V HN 0.692 nan 8.190 nan 0.000 0.430 237 R N 6.648 127.265 120.500 0.194 0.000 2.338 237 R HA 0.460 4.801 4.340 0.000 0.000 0.317 237 R C -1.368 174.947 176.300 0.025 0.000 0.968 237 R CA -0.595 55.597 56.100 0.153 0.000 0.849 237 R CB 1.155 31.500 30.300 0.076 0.000 1.128 237 R HN 0.812 nan 8.270 nan 0.000 0.448 238 W N 6.289 127.465 121.300 -0.207 0.000 2.475 238 W HA 0.364 5.025 4.660 0.000 0.000 0.317 238 W C -0.938 175.281 176.519 -0.499 0.000 1.046 238 W CA -0.998 56.025 57.345 -0.537 0.000 1.215 238 W CB 1.397 30.278 29.460 -0.965 0.000 1.335 238 W HN 0.503 nan 8.180 nan 0.000 0.471 239 R N 5.674 125.670 120.500 -0.840 0.000 2.233 239 R HA 0.173 4.513 4.340 0.000 0.000 0.334 239 R C -0.661 175.420 176.300 -0.366 0.000 1.037 239 R CA -0.494 55.337 56.100 -0.447 0.000 0.920 239 R CB 0.261 30.360 30.300 -0.335 0.000 1.137 239 R HN 0.365 nan 8.270 nan 0.000 0.492 240 W N 3.804 125.154 121.300 0.084 0.000 2.193 240 W HA 0.023 4.683 4.660 0.000 0.000 0.338 240 W C 0.357 176.921 176.519 0.074 0.000 1.310 240 W CA 0.038 57.498 57.345 0.192 0.000 1.243 240 W CB 0.418 30.011 29.460 0.221 0.000 1.165 240 W HN 0.420 nan 8.180 nan 0.000 0.566 241 Q N 2.211 122.231 119.800 0.368 0.000 2.285 241 Q HA 0.412 4.752 4.340 0.000 0.000 0.269 241 Q C -2.713 173.408 176.000 0.202 0.000 1.030 241 Q CA -2.703 53.219 55.803 0.199 0.000 0.788 241 Q CB 1.802 30.608 28.738 0.114 0.000 1.266 241 Q HN 0.110 nan 8.270 nan 0.000 0.438 242 P HA -0.285 nan 4.420 nan 0.000 0.251 242 P C -0.784 176.576 177.300 0.099 0.000 1.105 242 P CA 1.239 64.387 63.100 0.080 0.000 0.775 242 P CB 0.012 31.740 31.700 0.047 0.000 0.689 243 N N 0.919 119.670 118.700 0.084 0.000 2.623 243 N HA -0.142 4.598 4.740 0.000 0.000 0.271 243 N C -0.682 174.934 175.510 0.178 0.000 1.206 243 N CA 0.872 53.977 53.050 0.092 0.000 0.666 243 N CB -0.501 38.025 38.487 0.066 0.000 0.887 243 N HN 0.487 nan 8.380 nan 0.000 0.554 244 D N 0.878 121.435 120.400 0.261 0.000 2.414 244 D HA 0.618 5.258 4.640 0.000 0.000 0.241 244 D C 0.252 176.748 176.300 0.327 0.000 1.008 244 D CA -0.289 53.951 54.000 0.400 0.000 1.001 244 D CB 1.648 42.917 40.800 0.782 0.000 1.277 244 D HN 0.074 nan 8.370 nan 0.000 0.538 245 I N 0.951 121.699 120.570 0.297 0.000 2.586 245 I HA 0.387 4.557 4.170 0.000 0.000 0.288 245 I C -0.804 175.369 176.117 0.093 0.000 1.147 245 I CA -0.559 60.856 61.300 0.191 0.000 1.047 245 I CB 1.260 39.325 38.000 0.108 0.000 1.244 245 I HN 0.324 nan 8.210 nan 0.000 0.429 246 A N 7.826 130.705 122.820 0.099 0.000 2.371 246 A HA 0.928 5.249 4.320 0.000 0.000 0.311 246 A C -0.873 176.563 177.584 -0.248 0.000 1.068 246 A CA -0.468 51.447 52.037 -0.203 0.000 0.744 246 A CB 1.438 20.398 19.000 -0.068 0.000 1.239 246 A HN 0.564 nan 8.150 nan 0.000 0.435 247 I N 1.781 122.075 120.570 -0.461 0.000 2.465 247 I HA 0.607 4.777 4.170 0.000 0.000 0.291 247 I C -0.876 174.995 176.117 -0.410 0.000 1.014 247 I CA -0.430 60.600 61.300 -0.450 0.000 1.093 247 I CB 1.696 39.477 38.000 -0.365 0.000 1.267 247 I HN 0.895 nan 8.210 nan 0.000 0.431 248 W N 4.620 125.715 121.300 -0.342 0.000 3.032 248 W HA 0.489 5.149 4.660 -0.000 0.000 0.335 248 W C -1.016 175.430 176.519 -0.120 0.000 1.154 248 W CA -1.077 56.106 57.345 -0.270 0.000 1.204 248 W CB 0.476 29.837 29.460 -0.165 0.000 1.416 248 W HN 0.311 nan 8.180 nan 0.000 0.521 249 D N 2.544 123.066 120.400 0.202 0.000 2.383 249 D HA -0.027 4.613 4.640 0.000 0.000 0.245 249 D C 0.489 176.993 176.300 0.341 0.000 1.263 249 D CA 0.293 54.386 54.000 0.154 0.000 0.936 249 D CB 0.149 41.030 40.800 0.135 0.000 1.053 249 D HN 0.656 nan 8.370 nan 0.000 0.507 250 N N 2.779 121.710 118.700 0.385 0.000 2.626 250 N HA -0.049 4.692 4.740 0.000 0.000 0.193 250 N C 1.177 176.869 175.510 0.302 0.000 1.213 250 N CA 0.460 53.811 53.050 0.503 0.000 0.914 250 N CB 0.136 38.923 38.487 0.501 0.000 0.994 250 N HN 0.300 nan 8.380 nan 0.000 0.447 251 R N -1.025 119.555 120.500 0.133 0.000 2.290 251 R HA 0.120 4.460 4.340 0.000 0.000 0.197 251 R C 0.488 176.771 176.300 -0.029 0.000 0.913 251 R CA 0.746 56.811 56.100 -0.059 0.000 1.040 251 R CB 0.664 30.781 30.300 -0.304 0.000 0.992 251 R HN 0.230 nan 8.270 nan 0.000 0.500 252 V N -2.598 117.398 119.914 0.137 0.000 3.293 252 V HA 0.299 4.420 4.120 0.000 0.000 0.381 252 V C -0.400 175.838 176.094 0.241 0.000 1.465 252 V CA -0.416 61.991 62.300 0.178 0.000 1.331 252 V CB 0.293 32.185 31.823 0.114 0.000 1.160 252 V HN 0.136 nan 8.190 nan 0.000 0.565 253 T N -2.692 112.043 114.554 0.302 0.000 2.754 253 T HA 0.791 5.141 4.350 0.000 0.000 0.296 253 T C -1.079 173.775 174.700 0.258 0.000 1.205 253 T CA -0.591 61.687 62.100 0.296 0.000 1.009 253 T CB 2.839 71.932 68.868 0.375 0.000 1.368 253 T HN 0.407 nan 8.240 nan 0.000 0.509 254 Q N 0.174 120.105 119.800 0.218 0.000 2.418 254 Q HA 0.475 4.815 4.340 0.000 0.000 0.282 254 Q C -1.292 174.698 176.000 -0.018 0.000 1.044 254 Q CA -1.088 54.758 55.803 0.072 0.000 0.813 254 Q CB 2.360 31.207 28.738 0.181 0.000 1.428 254 Q HN 0.920 nan 8.270 nan 0.000 0.402 255 H N -0.441 118.305 119.070 -0.539 0.000 2.907 255 H HA 0.634 5.190 4.556 0.000 0.000 0.361 255 H C -1.679 173.191 175.328 -0.763 0.000 1.194 255 H CA -0.889 54.618 56.048 -0.901 0.000 1.152 255 H CB 1.716 30.423 29.762 -1.759 0.000 1.867 255 H HN 0.710 nan 8.280 nan 0.000 0.561 256 Y N 0.197 119.941 120.300 -0.926 0.000 2.482 256 Y HA 0.560 5.111 4.550 0.000 0.000 0.334 256 Y C -1.780 173.830 175.900 -0.484 0.000 1.091 256 Y CA -0.767 56.788 58.100 -0.907 0.000 1.027 256 Y CB 1.905 39.279 38.460 -1.811 0.000 1.306 256 Y HN 1.032 nan 8.280 nan 0.000 0.446 257 A N 5.257 127.903 122.820 -0.291 0.000 2.291 257 A HA 0.494 4.815 4.320 0.000 0.000 0.311 257 A C -1.088 176.489 177.584 -0.013 0.000 1.224 257 A CA -0.947 51.077 52.037 -0.021 0.000 0.821 257 A CB 0.288 19.296 19.000 0.013 0.000 1.172 257 A HN 0.735 nan 8.150 nan 0.000 0.494 258 N N 1.777 120.594 118.700 0.194 0.000 2.447 258 N HA 0.183 4.923 4.740 0.000 0.000 0.263 258 N C 0.408 175.941 175.510 0.038 0.000 1.226 258 N CA 0.582 53.737 53.050 0.174 0.000 0.906 258 N CB 1.169 39.770 38.487 0.190 0.000 1.060 258 N HN 0.701 nan 8.380 nan 0.000 0.468 259 A N 2.178 124.939 122.820 -0.098 0.000 3.135 259 A HA 0.070 4.390 4.320 0.000 0.000 0.253 259 A C -0.207 177.178 177.584 -0.331 0.000 1.638 259 A CA -0.522 51.329 52.037 -0.310 0.000 1.295 259 A CB -0.583 18.268 19.000 -0.250 0.000 1.106 259 A HN 0.594 nan 8.150 nan 0.000 0.648 260 D N -0.738 119.489 120.400 -0.289 0.000 2.443 260 D HA 0.327 4.967 4.640 0.000 0.000 0.281 260 D C -0.358 175.939 176.300 -0.005 0.000 1.210 260 D CA -0.512 53.406 54.000 -0.138 0.000 0.875 260 D CB -0.255 40.546 40.800 0.001 0.000 1.125 260 D HN 0.502 nan 8.370 nan 0.000 0.503 261 Y N -1.483 118.828 120.300 0.019 0.000 2.537 261 Y HA 0.258 4.808 4.550 0.000 0.000 0.302 261 Y C 0.133 176.043 175.900 0.018 0.000 0.959 261 Y CA -0.802 57.311 58.100 0.022 0.000 0.971 261 Y CB -0.257 38.221 38.460 0.030 0.000 1.416 261 Y HN -0.010 nan 8.280 nan 0.000 0.585 262 L N 5.057 126.295 121.223 0.025 0.000 2.529 262 L HA 0.086 4.426 4.340 0.000 0.000 0.287 262 L C -0.882 176.020 176.870 0.053 0.000 1.241 262 L CA -0.862 54.023 54.840 0.075 0.000 0.857 262 L CB 0.366 42.390 42.059 -0.059 0.000 1.113 262 L HN 0.112 nan 8.230 nan 0.000 0.504 263 P HA -0.095 nan 4.420 nan 0.000 0.234 263 P C 0.166 177.547 177.300 0.134 0.000 1.167 263 P CA 0.543 63.697 63.100 0.089 0.000 0.763 263 P CB 0.319 32.056 31.700 0.061 0.000 0.835 264 Q N 0.583 120.474 119.800 0.152 0.000 2.414 264 Q HA 0.064 4.404 4.340 0.000 0.000 0.288 264 Q C 0.316 176.411 176.000 0.158 0.000 1.086 264 Q CA 0.410 56.295 55.803 0.136 0.000 0.943 264 Q CB 0.464 29.276 28.738 0.123 0.000 1.282 264 Q HN 0.092 nan 8.270 nan 0.000 0.438 265 R N 1.279 121.816 120.500 0.062 0.000 2.297 265 R HA 0.343 4.684 4.340 0.000 0.000 0.308 265 R C -0.553 175.687 176.300 -0.099 0.000 1.029 265 R CA -0.262 55.854 56.100 0.027 0.000 0.929 265 R CB 0.922 31.214 30.300 -0.012 0.000 1.046 265 R HN 0.434 nan 8.270 nan 0.000 0.461 266 R N 4.330 124.733 120.500 -0.163 0.000 2.628 266 R HA 0.515 4.855 4.340 0.000 0.000 0.288 266 R C -1.308 174.882 176.300 -0.183 0.000 0.980 266 R CA -0.497 55.408 56.100 -0.324 0.000 0.891 266 R CB 1.124 30.940 30.300 -0.808 0.000 1.188 266 R HN 0.535 nan 8.270 nan 0.000 0.450 267 I N 4.877 125.339 120.570 -0.180 0.000 2.656 267 I HA 0.422 4.592 4.170 0.000 0.000 0.292 267 I C -0.674 175.337 176.117 -0.176 0.000 1.144 267 I CA -0.928 60.297 61.300 -0.125 0.000 1.038 267 I CB 2.178 40.134 38.000 -0.073 0.000 1.244 267 I HN 0.462 nan 8.210 nan 0.000 0.420 268 M N 3.521 123.049 119.600 -0.119 0.000 2.719 268 M HA 0.536 5.016 4.480 0.000 0.000 0.291 268 M C -1.003 175.361 176.300 0.106 0.000 1.264 268 M CA -0.621 54.597 55.300 -0.137 0.000 0.811 268 M CB 2.146 34.645 32.600 -0.169 0.000 1.756 268 M HN 0.531 nan 8.290 nan 0.000 0.464 269 H N -0.085 118.959 119.070 -0.044 0.000 2.782 269 H HA 0.574 5.130 4.556 0.000 0.000 0.347 269 H C -1.018 174.333 175.328 0.037 0.000 1.038 269 H CA -0.780 55.271 56.048 0.006 0.000 1.255 269 H CB 3.045 32.816 29.762 0.014 0.000 1.623 269 H HN 0.424 nan 8.280 nan 0.000 0.525 270 R N 1.987 122.593 120.500 0.177 0.000 2.807 270 R HA 0.731 5.071 4.340 0.000 0.000 0.276 270 R C -1.621 174.749 176.300 0.116 0.000 0.979 270 R CA -0.898 55.292 56.100 0.150 0.000 0.928 270 R CB 1.858 32.285 30.300 0.211 0.000 1.191 270 R HN 0.665 nan 8.270 nan 0.000 0.471 271 A N 2.403 125.259 122.820 0.061 0.000 2.360 271 A HA 0.327 4.647 4.320 0.000 0.000 0.309 271 A C -0.827 176.767 177.584 0.017 0.000 1.311 271 A CA -0.618 51.450 52.037 0.051 0.000 0.805 271 A CB 0.991 20.015 19.000 0.039 0.000 1.144 271 A HN 0.668 nan 8.150 nan 0.000 0.486 272 T N 3.440 118.050 114.554 0.093 0.000 2.738 272 T HA 0.331 4.681 4.350 0.000 0.000 0.293 272 T C 0.229 174.966 174.700 0.062 0.000 0.913 272 T CA 0.456 62.609 62.100 0.088 0.000 1.103 272 T CB -0.290 68.691 68.868 0.188 0.000 0.880 272 T HN 0.444 nan 8.240 nan 0.000 0.526 273 I N 4.903 125.465 120.570 -0.013 0.000 2.291 273 I HA 0.142 4.312 4.170 0.000 0.000 0.292 273 I C 0.454 176.580 176.117 0.014 0.000 1.064 273 I CA -1.011 60.291 61.300 0.005 0.000 1.269 273 I CB 0.449 38.411 38.000 -0.062 0.000 1.418 273 I HN 0.274 nan 8.210 nan 0.000 0.485 274 L N 4.957 126.213 121.223 0.054 0.000 2.510 274 L HA 0.062 4.402 4.340 0.000 0.000 0.300 274 L C 0.966 177.845 176.870 0.014 0.000 1.283 274 L CA 0.887 55.753 54.840 0.043 0.000 0.834 274 L CB -0.304 41.794 42.059 0.065 0.000 1.085 274 L HN 0.760 nan 8.230 nan 0.000 0.545 275 G N 0.415 109.213 108.800 -0.004 0.000 3.086 275 G HA2 0.557 4.518 3.960 0.000 0.000 0.282 275 G HA3 0.557 4.518 3.960 0.000 0.000 0.282 275 G C -0.935 173.949 174.900 -0.027 0.000 1.343 275 G CA -0.262 44.826 45.100 -0.019 0.000 0.895 275 G HN 0.633 nan 8.290 nan 0.000 0.557 276 D N -0.955 119.416 120.400 -0.049 0.000 2.589 276 D HA 0.287 4.927 4.640 0.000 0.000 0.268 276 D C -0.383 175.875 176.300 -0.070 0.000 1.182 276 D CA -0.651 53.311 54.000 -0.062 0.000 1.087 276 D CB 0.996 41.741 40.800 -0.092 0.000 1.186 276 D HN 0.363 nan 8.370 nan 0.000 0.620 277 K N 0.393 120.743 120.400 -0.084 0.000 2.258 277 K HA 0.320 4.640 4.320 0.000 0.000 0.284 277 K C -2.416 174.164 176.600 -0.033 0.000 1.051 277 K CA -1.407 54.858 56.287 -0.037 0.000 0.923 277 K CB 0.680 33.168 32.500 -0.021 0.000 1.046 277 K HN 0.089 nan 8.250 nan 0.000 0.474 278 P HA 0.091 nan 4.420 nan 0.000 0.269 278 P C -1.028 176.468 177.300 0.327 0.000 1.209 278 P CA 0.046 63.181 63.100 0.058 0.000 0.776 278 P CB 0.274 31.858 31.700 -0.194 0.000 0.876 279 F N 0.017 119.952 119.950 -0.025 0.000 2.831 279 F HA 0.699 5.226 4.527 0.000 0.000 0.318 279 F C -1.933 173.934 175.800 0.111 0.000 1.174 279 F CA -1.428 56.609 58.000 0.060 0.000 0.918 279 F CB 1.432 40.450 39.000 0.029 0.000 1.364 279 F HN 0.195 nan 8.300 nan 0.000 0.475 280 Y N 1.734 121.930 120.300 -0.173 0.000 2.354 280 Y HA 0.621 5.171 4.550 0.000 0.000 0.330 280 Y C -1.345 174.415 175.900 -0.234 0.000 1.011 280 Y CA -1.136 56.790 58.100 -0.289 0.000 1.099 280 Y CB 1.801 40.215 38.460 -0.077 0.000 1.179 280 Y HN 0.828 nan 8.280 nan 0.000 0.442 281 R N 5.308 125.173 120.500 -1.058 0.000 2.545 281 R HA 0.736 5.076 4.340 0.000 0.000 0.289 281 R C -0.344 175.490 176.300 -0.777 0.000 1.327 281 R CA -0.322 55.349 56.100 -0.715 0.000 1.040 281 R CB 0.722 30.813 30.300 -0.349 0.000 1.176 281 R HN 0.927 nan 8.270 nan 0.000 0.518 282 A N 0.000 122.337 122.820 -0.804 0.000 2.254 282 A HA 0.000 4.320 4.320 0.000 0.000 0.244 282 A CA 0.000 51.794 52.037 -0.405 0.000 0.836 282 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486