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 1gy9_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 KYXXXXXEHQ 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 0.000 176.611 176.600 0.018 0.000 1.382 3 E CA 0.000 56.410 56.400 0.017 0.000 0.976 3 E CB 0.000 29.712 29.700 0.020 0.000 0.812 4 R N 2.469 122.977 120.500 0.014 0.000 2.486 4 R HA 0.099 4.439 4.340 0.000 0.000 0.303 4 R C -0.193 176.119 176.300 0.019 0.000 0.958 4 R CA 0.241 56.350 56.100 0.014 0.000 1.077 4 R CB 0.235 30.541 30.300 0.011 0.000 0.921 4 R HN 0.450 nan 8.270 nan 0.000 0.406 5 L N 3.485 124.721 121.223 0.021 0.000 2.397 5 L HA 0.135 4.475 4.340 0.000 0.000 0.271 5 L C 0.425 177.308 176.870 0.022 0.000 1.148 5 L CA -0.240 54.615 54.840 0.025 0.000 0.825 5 L CB 1.416 43.492 42.059 0.027 0.000 1.117 5 L HN 0.716 nan 8.230 nan 0.000 0.456 6 S N 3.841 119.554 115.700 0.022 0.000 2.439 6 S HA 0.569 5.039 4.470 0.000 0.000 0.282 6 S C -0.411 174.196 174.600 0.012 0.000 1.170 6 S CA -0.666 57.545 58.200 0.018 0.000 1.054 6 S CB 0.433 63.646 63.200 0.020 0.000 0.956 6 S HN 0.408 nan 8.310 nan 0.000 0.490 7 I N 3.138 123.711 120.570 0.005 0.000 2.382 7 I HA 0.266 4.437 4.170 0.000 0.000 0.286 7 I C -0.319 175.772 176.117 -0.044 0.000 1.002 7 I CA -0.388 60.899 61.300 -0.021 0.000 1.135 7 I CB 1.916 39.916 38.000 0.001 0.000 1.288 7 I HN 0.542 nan 8.210 nan 0.000 0.448 8 T N 7.370 121.887 114.554 -0.062 0.000 2.821 8 T HA 0.347 4.697 4.350 0.000 0.000 0.307 8 T C -2.492 172.140 174.700 -0.113 0.000 1.034 8 T CA -1.420 60.646 62.100 -0.057 0.000 0.953 8 T CB 1.139 69.999 68.868 -0.012 0.000 0.968 8 T HN 0.225 nan 8.240 nan 0.000 0.462 9 P HA 0.203 nan 4.420 nan 0.000 0.268 9 P C 0.231 177.492 177.300 -0.064 0.000 1.205 9 P CA -0.177 62.818 63.100 -0.175 0.000 0.771 9 P CB 0.714 32.373 31.700 -0.068 0.000 0.858 10 L N 0.841 122.044 121.223 -0.033 0.000 2.693 10 L HA 0.446 4.786 4.340 0.000 0.000 0.235 10 L C 1.113 177.988 176.870 0.008 0.000 1.127 10 L CA 0.136 54.984 54.840 0.013 0.000 0.914 10 L CB 0.083 42.182 42.059 0.066 0.000 1.193 10 L HN 0.540 nan 8.230 nan 0.000 0.502 11 G N -0.872 107.929 108.800 0.001 0.000 2.523 11 G HA2 0.301 4.261 3.960 0.000 0.000 0.291 11 G HA3 0.301 4.261 3.960 0.000 0.000 0.291 11 G C -2.513 172.356 174.900 -0.052 0.000 1.450 11 G CA -0.353 44.721 45.100 -0.042 0.000 0.790 11 G HN -0.335 nan 8.290 nan 0.000 0.496 12 P HA -0.016 nan 4.420 nan 0.000 0.218 12 P C 0.123 177.463 177.300 0.066 0.000 1.149 12 P CA 1.270 64.260 63.100 -0.184 0.000 0.817 12 P CB 0.133 31.537 31.700 -0.493 0.000 0.785 13 Y N -0.865 119.500 120.300 0.108 0.000 3.045 13 Y HA 0.341 4.891 4.550 0.000 0.000 0.391 13 Y C 1.562 177.542 175.900 0.132 0.000 1.234 13 Y CA -3.119 55.047 58.100 0.110 0.000 1.281 13 Y CB -1.371 37.165 38.460 0.126 0.000 1.401 13 Y HN -0.319 nan 8.280 nan 0.000 0.837 14 I N 1.043 121.800 120.570 0.312 0.000 3.281 14 I HA 0.048 4.219 4.170 0.000 0.000 0.346 14 I C 0.497 176.723 176.117 0.181 0.000 1.154 14 I CA 2.072 63.508 61.300 0.226 0.000 1.507 14 I CB -0.430 37.713 38.000 0.237 0.000 1.263 14 I HN 0.749 nan 8.210 nan 0.000 0.515 15 G N 4.051 112.931 108.800 0.133 0.000 2.785 15 G HA2 0.442 4.402 3.960 0.000 0.000 0.686 15 G HA3 0.442 4.402 3.960 0.000 0.000 0.686 15 G C -0.935 173.944 174.900 -0.035 0.000 1.155 15 G CA -0.397 44.756 45.100 0.089 0.000 0.760 15 G HN 1.769 nan 8.290 nan 0.000 0.624 16 A N 1.442 124.211 122.820 -0.084 0.000 2.597 16 A HA 0.881 5.201 4.320 0.000 0.000 0.292 16 A C -0.593 176.956 177.584 -0.058 0.000 1.057 16 A CA 0.378 52.298 52.037 -0.196 0.000 0.674 16 A CB 1.742 20.385 19.000 -0.594 0.000 1.278 16 A HN 1.540 nan 8.150 nan 0.000 0.416 17 Q N 0.604 120.389 119.800 -0.026 0.000 2.342 17 Q HA 0.807 5.147 4.340 0.000 0.000 0.267 17 Q C -1.517 174.481 176.000 -0.003 0.000 1.038 17 Q CA -0.615 55.209 55.803 0.036 0.000 0.832 17 Q CB 1.400 30.221 28.738 0.138 0.000 1.323 17 Q HN 0.697 nan 8.270 nan 0.000 0.448 18 I N 1.496 122.071 120.570 0.008 0.000 2.769 18 I HA 0.470 4.640 4.170 0.000 0.000 0.298 18 I C -0.985 175.156 176.117 0.041 0.000 1.128 18 I CA -1.006 60.301 61.300 0.012 0.000 1.031 18 I CB 2.494 40.492 38.000 -0.004 0.000 1.235 18 I HN 0.595 nan 8.210 nan 0.000 0.423 19 S N 1.902 117.626 115.700 0.041 0.000 2.733 19 S HA 0.760 5.230 4.470 0.000 0.000 0.294 19 S C 0.053 174.678 174.600 0.042 0.000 1.149 19 S CA -0.413 57.816 58.200 0.050 0.000 1.034 19 S CB 1.748 64.979 63.200 0.052 0.000 1.015 19 S HN 1.071 nan 8.310 nan 0.000 0.486 20 G N 0.835 109.663 108.800 0.046 0.000 3.462 20 G HA2 0.484 4.444 3.960 0.000 0.000 0.168 20 G HA3 0.484 4.444 3.960 0.000 0.000 0.168 20 G C 0.106 175.035 174.900 0.049 0.000 1.220 20 G CA 0.256 45.382 45.100 0.043 0.000 0.862 20 G HN 1.073 nan 8.290 nan 0.000 0.812 21 A N 0.092 122.947 122.820 0.058 0.000 2.295 21 A HA 0.660 4.980 4.320 0.000 0.000 0.318 21 A C -0.181 177.441 177.584 0.064 0.000 1.134 21 A CA 0.587 52.664 52.037 0.066 0.000 0.827 21 A CB 0.688 19.736 19.000 0.079 0.000 1.136 21 A HN 0.713 nan 8.150 nan 0.000 0.493 22 D N 0.584 121.021 120.400 0.062 0.000 2.458 22 D HA 0.564 5.204 4.640 0.000 0.000 0.258 22 D C 0.958 177.297 176.300 0.065 0.000 1.134 22 D CA 0.115 54.150 54.000 0.058 0.000 0.915 22 D CB 0.244 41.073 40.800 0.048 0.000 1.028 22 D HN 1.405 nan 8.370 nan 0.000 0.508 23 L N 0.418 121.686 121.223 0.075 0.000 2.051 23 L HA -0.113 4.227 4.340 0.000 0.000 0.214 23 L C 2.977 179.891 176.870 0.073 0.000 1.076 23 L CA 3.100 57.991 54.840 0.084 0.000 0.758 23 L CB -1.834 40.280 42.059 0.092 0.000 0.890 23 L HN 0.611 nan 8.230 nan 0.000 0.433 24 T N -0.599 113.994 114.554 0.064 0.000 2.684 24 T HA -0.216 4.134 4.350 0.000 0.000 0.267 24 T C 1.078 175.808 174.700 0.049 0.000 1.032 24 T CA 1.713 63.846 62.100 0.054 0.000 1.155 24 T CB -0.376 68.521 68.868 0.048 0.000 0.857 24 T HN 0.759 nan 8.240 nan 0.000 0.457 25 R N 1.483 122.012 120.500 0.049 0.000 2.407 25 R HA 0.367 4.707 4.340 0.000 0.000 0.303 25 R C -2.820 173.507 176.300 0.046 0.000 0.981 25 R CA -2.261 53.864 56.100 0.042 0.000 0.905 25 R CB 0.595 30.918 30.300 0.037 0.000 1.099 25 R HN 0.079 nan 8.270 nan 0.000 0.459 26 P HA -0.086 nan 4.420 nan 0.000 0.263 26 P C -0.417 176.905 177.300 0.037 0.000 1.175 26 P CA 0.416 63.533 63.100 0.028 0.000 0.761 26 P CB 0.456 32.159 31.700 0.004 0.000 0.794 27 L N 2.157 123.413 121.223 0.055 0.000 2.367 27 L HA 0.120 4.460 4.340 0.000 0.000 0.275 27 L C 1.051 177.953 176.870 0.054 0.000 1.129 27 L CA -0.376 54.512 54.840 0.080 0.000 0.839 27 L CB 0.413 42.569 42.059 0.161 0.000 1.133 27 L HN 0.457 nan 8.230 nan 0.000 0.453 28 S N 0.700 116.433 115.700 0.055 0.000 2.525 28 S HA -0.019 4.451 4.470 0.000 0.000 0.285 28 S C 0.715 175.350 174.600 0.059 0.000 1.283 28 S CA -0.608 57.615 58.200 0.038 0.000 1.072 28 S CB 0.685 63.907 63.200 0.035 0.000 0.867 28 S HN 0.688 nan 8.310 nan 0.000 0.492 29 D N 2.913 123.329 120.400 0.027 0.000 2.558 29 D HA -0.319 4.321 4.640 0.000 0.000 0.190 29 D C 1.852 178.213 176.300 0.101 0.000 1.047 29 D CA 2.189 56.215 54.000 0.044 0.000 0.880 29 D CB -0.291 40.512 40.800 0.005 0.000 0.926 29 D HN 0.789 nan 8.370 nan 0.000 0.465 30 N N 0.320 119.056 118.700 0.061 0.000 2.104 30 N HA -0.226 4.514 4.740 0.000 0.000 0.190 30 N C 1.588 177.134 175.510 0.059 0.000 1.024 30 N CA 1.439 54.517 53.050 0.047 0.000 0.853 30 N CB -0.016 38.486 38.487 0.025 0.000 1.008 30 N HN 0.409 nan 8.380 nan 0.000 0.424 31 Q N -0.841 119.005 119.800 0.078 0.000 2.137 31 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 31 Q C 1.897 177.955 176.000 0.097 0.000 0.960 31 Q CA 0.849 56.697 55.803 0.076 0.000 0.847 31 Q CB -0.201 28.583 28.738 0.078 0.000 0.915 31 Q HN 0.406 nan 8.270 nan 0.000 0.448 32 F N 2.056 122.005 119.950 -0.002 0.000 2.202 32 F HA -0.199 4.328 4.527 0.000 0.000 0.301 32 F C 1.915 177.727 175.800 0.019 0.000 1.082 32 F CA 1.278 59.261 58.000 -0.029 0.000 1.313 32 F CB 0.287 39.221 39.000 -0.111 0.000 1.024 32 F HN -0.005 nan 8.300 nan 0.000 0.495 33 E N -0.099 120.123 120.200 0.036 0.000 2.250 33 E HA -0.127 4.223 4.350 0.000 0.000 0.192 33 E C 2.066 178.716 176.600 0.083 0.000 0.986 33 E CA 0.583 57.017 56.400 0.058 0.000 0.849 33 E CB -0.238 29.537 29.700 0.125 0.000 0.797 33 E HN 0.638 nan 8.360 nan 0.000 0.482 34 Q N 0.757 120.562 119.800 0.009 0.000 2.077 34 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 34 Q C 2.353 178.372 176.000 0.032 0.000 0.989 34 Q CA 1.418 57.228 55.803 0.012 0.000 0.853 34 Q CB -0.305 28.437 28.738 0.007 0.000 0.907 34 Q HN 0.150 nan 8.270 nan 0.000 0.418 35 L N -0.343 120.867 121.223 -0.022 0.000 2.005 35 L HA -0.194 4.146 4.340 0.000 0.000 0.207 35 L C 2.314 179.149 176.870 -0.059 0.000 1.072 35 L CA 1.708 56.528 54.840 -0.034 0.000 0.744 35 L CB -0.728 41.311 42.059 -0.034 0.000 0.895 35 L HN 0.181 nan 8.230 nan 0.000 0.433 36 Y N -0.064 120.016 120.300 -0.367 0.000 2.114 36 Y HA -0.344 4.206 4.550 0.000 0.000 0.282 36 Y C 2.690 178.496 175.900 -0.157 0.000 1.165 36 Y CA 2.418 60.300 58.100 -0.365 0.000 1.148 36 Y CB -0.546 37.518 38.460 -0.659 0.000 0.972 36 Y HN 0.390 nan 8.280 nan 0.000 0.504 37 H N -0.972 118.027 119.070 -0.119 0.000 2.457 37 H HA -0.056 4.500 4.556 0.000 0.000 0.294 37 H C 2.235 177.470 175.328 -0.154 0.000 1.064 37 H CA 0.908 56.870 56.048 -0.144 0.000 1.330 37 H CB -0.150 29.592 29.762 -0.033 0.000 1.395 37 H HN 0.522 nan 8.280 nan 0.000 0.541 38 A N 0.643 123.476 122.820 0.021 0.000 1.929 38 A HA -0.062 4.258 4.320 0.000 0.000 0.216 38 A C 2.640 180.233 177.584 0.015 0.000 1.176 38 A CA 0.895 52.978 52.037 0.076 0.000 0.628 38 A CB -0.591 18.473 19.000 0.106 0.000 0.816 38 A HN 0.184 nan 8.150 nan 0.000 0.444 39 V N -0.597 119.262 119.914 -0.092 0.000 2.759 39 V HA -0.158 3.962 4.120 0.000 0.000 0.256 39 V C 2.315 178.311 176.094 -0.164 0.000 1.080 39 V CA 1.566 63.789 62.300 -0.128 0.000 1.101 39 V CB -0.425 31.321 31.823 -0.128 0.000 0.698 39 V HN 0.479 nan 8.190 nan 0.000 0.477 40 L N -0.651 120.417 121.223 -0.259 0.000 2.253 40 L HA 0.122 4.463 4.340 0.000 0.000 0.205 40 L C 2.446 179.178 176.870 -0.231 0.000 1.078 40 L CA 1.547 56.228 54.840 -0.266 0.000 0.805 40 L CB -0.569 41.237 42.059 -0.421 0.000 0.963 40 L HN 0.172 nan 8.230 nan 0.000 0.459 41 R N -1.290 119.040 120.500 -0.283 0.000 2.055 41 R HA -0.063 4.277 4.340 0.000 0.000 0.228 41 R C 0.186 176.217 176.300 -0.448 0.000 1.143 41 R CA 0.827 56.683 56.100 -0.407 0.000 0.945 41 R CB -0.220 29.740 30.300 -0.566 0.000 0.841 41 R HN 0.350 nan 8.270 nan 0.000 0.429 42 H N -0.669 118.376 119.070 -0.042 0.000 2.505 42 H HA 0.132 4.688 4.556 0.000 0.000 0.355 42 H C 0.477 175.772 175.328 -0.055 0.000 1.179 42 H CA -0.574 55.455 56.048 -0.032 0.000 1.343 42 H CB 1.359 31.090 29.762 -0.051 0.000 1.501 42 H HN 0.098 nan 8.280 nan 0.000 0.569 43 Q N 0.377 120.216 119.800 0.063 0.000 2.391 43 Q HA 0.168 4.508 4.340 0.000 0.000 0.211 43 Q C -0.539 175.430 176.000 -0.053 0.000 0.908 43 Q CA 0.188 56.010 55.803 0.032 0.000 0.920 43 Q CB 1.084 29.881 28.738 0.097 0.000 1.056 43 Q HN 0.421 nan 8.270 nan 0.000 0.523 44 V N -0.322 119.470 119.914 -0.203 0.000 2.876 44 V HA 0.768 4.888 4.120 0.000 0.000 0.312 44 V C -0.615 175.087 176.094 -0.654 0.000 1.085 44 V CA -1.324 60.632 62.300 -0.574 0.000 0.945 44 V CB 1.789 32.925 31.823 -1.144 0.000 1.017 44 V HN -0.094 nan 8.190 nan 0.000 0.428 45 V N -0.276 119.116 119.914 -0.870 0.000 2.925 45 V HA 0.830 4.950 4.120 0.000 0.000 0.311 45 V C -1.409 174.025 176.094 -1.100 0.000 1.104 45 V CA -0.657 61.197 62.300 -0.743 0.000 0.954 45 V CB 1.945 33.563 31.823 -0.342 0.000 1.022 45 V HN 0.654 nan 8.190 nan 0.000 0.427 46 F N 3.344 122.969 119.950 -0.542 0.000 2.520 46 F HA 0.837 5.364 4.527 0.000 0.000 0.322 46 F C -0.169 175.424 175.800 -0.344 0.000 1.103 46 F CA -0.811 56.748 58.000 -0.735 0.000 0.926 46 F CB 2.080 40.056 39.000 -1.707 0.000 1.154 46 F HN 0.370 nan 8.300 nan 0.000 0.453 47 L N 3.469 124.686 121.223 -0.011 0.000 2.401 47 L HA 0.661 5.001 4.340 0.000 0.000 0.266 47 L C -0.496 176.488 176.870 0.190 0.000 0.991 47 L CA -0.997 53.894 54.840 0.085 0.000 0.818 47 L CB 2.590 44.687 42.059 0.063 0.000 1.321 47 L HN 0.627 nan 8.230 nan 0.000 0.413 48 R N 0.806 121.427 120.500 0.201 0.000 2.828 48 R HA 0.385 4.725 4.340 0.000 0.000 0.264 48 R C -1.035 175.361 176.300 0.159 0.000 1.022 48 R CA -0.946 55.290 56.100 0.228 0.000 1.021 48 R CB 1.243 31.680 30.300 0.229 0.000 1.163 48 R HN 0.638 nan 8.270 nan 0.000 0.494 49 D N 1.947 122.437 120.400 0.150 0.000 2.828 49 D HA -0.124 4.517 4.640 0.000 0.000 0.241 49 D C -0.749 175.612 176.300 0.102 0.000 1.142 49 D CA 0.957 55.023 54.000 0.110 0.000 0.755 49 D CB -0.349 40.504 40.800 0.089 0.000 1.014 49 D HN 0.410 nan 8.370 nan 0.000 0.420 50 Q N -0.551 119.315 119.800 0.112 0.000 3.064 50 Q HA 0.452 4.792 4.340 0.000 0.000 0.258 50 Q C -0.024 176.032 176.000 0.093 0.000 0.972 50 Q CA -0.405 55.459 55.803 0.101 0.000 0.761 50 Q CB 1.397 30.203 28.738 0.113 0.000 1.281 50 Q HN 0.372 nan 8.270 nan 0.000 0.455 51 A N 3.098 125.964 122.820 0.077 0.000 3.048 51 A HA 0.316 4.636 4.320 0.000 0.000 0.264 51 A C 0.684 178.309 177.584 0.068 0.000 1.796 51 A CA -0.234 51.843 52.037 0.067 0.000 1.445 51 A CB -1.075 17.958 19.000 0.055 0.000 1.074 51 A HN 0.684 nan 8.150 nan 0.000 0.621 52 I N -1.055 119.563 120.570 0.080 0.000 2.970 52 I HA 0.687 4.857 4.170 0.000 0.000 0.310 52 I C 0.549 176.723 176.117 0.094 0.000 1.010 52 I CA -0.504 60.846 61.300 0.084 0.000 1.228 52 I CB 1.355 39.411 38.000 0.093 0.000 1.433 52 I HN 0.324 nan 8.210 nan 0.000 0.573 53 T N -0.124 114.483 114.554 0.087 0.000 2.936 53 T HA 0.517 4.867 4.350 0.000 0.000 0.282 53 T C -1.991 172.765 174.700 0.092 0.000 1.003 53 T CA -1.832 60.325 62.100 0.093 0.000 1.005 53 T CB 1.567 70.473 68.868 0.064 0.000 1.097 53 T HN 0.461 nan 8.240 nan 0.000 0.532 54 P HA -0.057 nan 4.420 nan 0.000 0.214 54 P C 2.236 179.544 177.300 0.013 0.000 1.163 54 P CA 2.322 65.419 63.100 -0.005 0.000 0.883 54 P CB -0.404 31.229 31.700 -0.112 0.000 0.788 55 Q N 0.448 120.259 119.800 0.018 0.000 2.045 55 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 55 Q C 2.184 178.205 176.000 0.035 0.000 0.991 55 Q CA 2.396 58.213 55.803 0.023 0.000 0.851 55 Q CB -2.072 26.679 28.738 0.022 0.000 0.911 55 Q HN 0.451 nan 8.270 nan 0.000 0.418 56 Q N -0.626 119.201 119.800 0.045 0.000 2.226 56 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 56 Q C 2.279 178.320 176.000 0.068 0.000 0.975 56 Q CA 1.399 57.235 55.803 0.055 0.000 0.866 56 Q CB -0.018 28.756 28.738 0.060 0.000 0.915 56 Q HN 0.833 nan 8.270 nan 0.000 0.440 57 Q N 0.937 120.779 119.800 0.070 0.000 2.137 57 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 57 Q C 2.142 178.184 176.000 0.069 0.000 0.960 57 Q CA 0.753 56.603 55.803 0.078 0.000 0.847 57 Q CB 0.107 28.896 28.738 0.084 0.000 0.915 57 Q HN 0.220 nan 8.270 nan 0.000 0.448 58 R N -0.195 120.336 120.500 0.051 0.000 2.092 58 R HA -0.102 4.238 4.340 0.000 0.000 0.231 58 R C 2.005 178.339 176.300 0.057 0.000 1.119 58 R CA 1.186 57.313 56.100 0.046 0.000 0.970 58 R CB -0.254 30.064 30.300 0.030 0.000 0.864 58 R HN 0.262 nan 8.270 nan 0.000 0.440 59 A N 1.403 124.256 122.820 0.054 0.000 1.877 59 A HA -0.160 4.160 4.320 0.000 0.000 0.216 59 A C 2.050 179.680 177.584 0.077 0.000 1.186 59 A CA 1.270 53.335 52.037 0.047 0.000 0.620 59 A CB -0.630 18.390 19.000 0.034 0.000 0.822 59 A HN 0.394 nan 8.150 nan 0.000 0.443 60 L N -0.200 121.094 121.223 0.120 0.000 2.083 60 L HA -0.032 4.308 4.340 0.000 0.000 0.209 60 L C 2.627 179.712 176.870 0.358 0.000 1.083 60 L CA 2.116 57.087 54.840 0.219 0.000 0.752 60 L CB -0.875 41.324 42.059 0.232 0.000 0.899 60 L HN 0.351 nan 8.230 nan 0.000 0.433 61 A N -0.925 122.032 122.820 0.228 0.000 1.883 61 A HA -0.307 4.013 4.320 0.000 0.000 0.217 61 A C 2.213 179.979 177.584 0.303 0.000 1.186 61 A CA 1.990 54.156 52.037 0.214 0.000 0.624 61 A CB -0.741 18.297 19.000 0.064 0.000 0.822 61 A HN 0.641 nan 8.150 nan 0.000 0.444 62 Q N -1.018 118.880 119.800 0.164 0.000 2.197 62 Q HA -0.187 4.153 4.340 0.000 0.000 0.207 62 Q C 2.126 178.165 176.000 0.065 0.000 0.984 62 Q CA 1.219 57.081 55.803 0.098 0.000 0.869 62 Q CB -0.158 28.600 28.738 0.034 0.000 0.906 62 Q HN 0.426 nan 8.270 nan 0.000 0.426 63 R N -0.495 120.025 120.500 0.034 0.000 2.193 63 R HA -0.109 4.231 4.340 0.000 0.000 0.229 63 R C 1.543 177.708 176.300 -0.225 0.000 1.110 63 R CA 1.069 56.971 56.100 -0.330 0.000 0.988 63 R CB -0.169 29.700 30.300 -0.719 0.000 0.871 63 R HN 0.328 nan 8.270 nan 0.000 0.458 64 F N -0.963 119.071 119.950 0.139 0.000 2.446 64 F HA 0.271 4.798 4.527 0.000 0.000 0.292 64 F C 1.528 177.393 175.800 0.109 0.000 1.096 64 F CA 0.754 58.898 58.000 0.240 0.000 1.438 64 F CB 0.192 39.337 39.000 0.241 0.000 1.107 64 F HN 0.089 nan 8.300 nan 0.000 0.546 65 G N -0.651 108.291 108.800 0.237 0.000 2.324 65 G HA2 0.150 4.110 3.960 0.000 0.000 0.293 65 G HA3 0.150 4.110 3.960 0.000 0.000 0.293 65 G C -1.414 173.541 174.900 0.092 0.000 1.297 65 G CA -1.124 44.053 45.100 0.128 0.000 0.853 65 G HN -0.066 nan 8.290 nan 0.000 0.535 66 E N -0.255 119.982 120.200 0.061 0.000 2.437 66 E HA 0.293 4.643 4.350 0.000 0.000 0.263 66 E C 0.216 176.853 176.600 0.061 0.000 1.030 66 E CA 0.157 56.586 56.400 0.048 0.000 0.934 66 E CB 0.765 30.486 29.700 0.035 0.000 0.943 66 E HN 0.342 nan 8.360 nan 0.000 0.444 67 L N 1.702 122.958 121.223 0.054 0.000 2.416 67 L HA 0.341 4.681 4.340 0.000 0.000 0.262 67 L C 0.453 177.378 176.870 0.091 0.000 1.093 67 L CA -0.706 54.175 54.840 0.068 0.000 0.801 67 L CB 0.741 42.828 42.059 0.048 0.000 1.191 67 L HN 0.540 nan 8.230 nan 0.000 0.459 68 H N 1.760 120.833 119.070 0.005 0.000 2.572 68 H HA 0.499 5.055 4.556 0.000 0.000 0.359 68 H C -1.316 174.026 175.328 0.023 0.000 1.134 68 H CA -0.688 55.358 56.048 -0.003 0.000 1.187 68 H CB 2.048 31.800 29.762 -0.016 0.000 1.597 68 H HN 0.428 nan 8.280 nan 0.000 0.524 69 I N 4.621 124.838 120.570 -0.589 0.000 2.336 69 I HA 0.078 4.248 4.170 0.000 0.000 0.292 69 I C 0.653 176.498 176.117 -0.453 0.000 0.991 69 I CA -0.666 60.427 61.300 -0.344 0.000 1.227 69 I CB 1.115 38.980 38.000 -0.225 0.000 1.366 69 I HN 0.494 nan 8.210 nan 0.000 0.466 70 H N 8.540 127.571 119.070 -0.065 0.000 2.848 70 H HA 0.118 4.674 4.556 0.000 0.000 0.341 70 H C -1.606 173.721 175.328 -0.001 0.000 1.060 70 H CA -0.889 55.225 56.048 0.110 0.000 1.444 70 H CB 1.707 31.637 29.762 0.280 0.000 1.446 70 H HN 0.383 nan 8.280 nan 0.000 0.583 71 P HA -0.010 nan 4.420 nan 0.000 0.245 71 P C 0.753 178.027 177.300 -0.043 0.000 1.206 71 P CA 0.348 63.369 63.100 -0.131 0.000 0.781 71 P CB 0.900 32.461 31.700 -0.232 0.000 0.994 72 V N -2.212 117.797 119.914 0.158 0.000 3.054 72 V HA 0.103 4.223 4.120 0.000 0.000 0.227 72 V C 0.725 177.024 176.094 0.342 0.000 1.252 72 V CA 0.135 62.537 62.300 0.169 0.000 1.279 72 V CB -0.813 30.973 31.823 -0.062 0.000 1.118 72 V HN -0.169 nan 8.190 nan 0.000 0.504 73 Y N 3.284 123.798 120.300 0.356 0.000 2.683 73 Y HA 0.237 4.787 4.550 0.000 0.000 0.340 73 Y C -1.732 174.279 175.900 0.184 0.000 1.245 73 Y CA -2.579 55.610 58.100 0.149 0.000 1.485 73 Y CB -0.728 37.657 38.460 -0.125 0.000 1.328 73 Y HN 0.213 nan 8.280 nan 0.000 0.603 74 P HA 0.118 nan 4.420 nan 0.000 0.276 74 P C -0.640 176.801 177.300 0.235 0.000 1.244 74 P CA -0.128 63.120 63.100 0.246 0.000 0.801 74 P CB 1.083 32.859 31.700 0.127 0.000 1.006 75 H N -0.243 118.875 119.070 0.081 0.000 2.630 75 H HA 0.695 5.251 4.556 0.000 0.000 0.343 75 H C -0.216 175.111 175.328 -0.000 0.000 1.232 75 H CA -1.128 54.944 56.048 0.040 0.000 1.294 75 H CB 0.216 29.999 29.762 0.036 0.000 1.746 75 H HN 0.525 nan 8.280 nan 0.000 0.593 76 A N 0.007 122.816 122.820 -0.019 0.000 2.292 76 A HA 0.392 4.712 4.320 0.000 0.000 0.265 76 A C 1.677 179.190 177.584 -0.119 0.000 1.133 76 A CA 0.519 52.476 52.037 -0.133 0.000 0.807 76 A CB -0.891 17.983 19.000 -0.210 0.000 1.102 76 A HN 1.026 nan 8.150 nan 0.000 0.502 77 E N -0.322 119.826 120.200 -0.087 0.000 2.024 77 E HA -0.124 4.226 4.350 0.000 0.000 0.236 77 E C 1.575 178.175 176.600 0.000 0.000 0.995 77 E CA 2.137 58.507 56.400 -0.050 0.000 0.904 77 E CB -1.299 28.389 29.700 -0.019 0.000 0.823 77 E HN 1.812 nan 8.360 nan 0.000 0.552 78 G N -1.195 107.624 108.800 0.032 0.000 4.044 78 G HA2 0.446 4.406 3.960 0.000 0.000 0.297 78 G HA3 0.446 4.406 3.960 0.000 0.000 0.297 78 G C -0.522 174.420 174.900 0.071 0.000 1.101 78 G CA 0.543 45.682 45.100 0.065 0.000 0.884 78 G HN 0.605 nan 8.290 nan 0.000 0.538 79 V N 0.808 120.776 119.914 0.091 0.000 2.385 79 V HA 0.208 4.328 4.120 0.000 0.000 0.277 79 V C -0.367 175.798 176.094 0.119 0.000 1.012 79 V CA -0.734 61.605 62.300 0.064 0.000 0.832 79 V CB 1.240 33.072 31.823 0.015 0.000 1.028 79 V HN 0.179 nan 8.190 nan 0.000 0.436 80 D N 1.651 122.091 120.400 0.066 0.000 2.355 80 D HA -0.009 4.631 4.640 0.000 0.000 0.218 80 D C 1.440 177.729 176.300 -0.018 0.000 1.004 80 D CA 0.384 54.352 54.000 -0.054 0.000 0.880 80 D CB 0.470 41.094 40.800 -0.292 0.000 0.911 80 D HN 0.535 nan 8.370 nan 0.000 0.528 81 E N 0.004 120.212 120.200 0.013 0.000 2.318 81 E HA 0.155 4.505 4.350 0.000 0.000 0.193 81 E C 0.364 176.997 176.600 0.056 0.000 0.998 81 E CA 0.215 56.629 56.400 0.024 0.000 0.859 81 E CB 0.413 30.125 29.700 0.019 0.000 0.812 81 E HN 0.313 nan 8.360 nan 0.000 0.492 82 I N 2.065 122.663 120.570 0.047 0.000 2.304 82 I HA 0.190 4.360 4.170 0.000 0.000 0.291 82 I C -0.171 175.976 176.117 0.050 0.000 1.018 82 I CA -0.462 60.855 61.300 0.028 0.000 1.260 82 I CB 0.896 38.867 38.000 -0.049 0.000 1.390 82 I HN -0.112 nan 8.210 nan 0.000 0.475 83 I N 6.888 127.516 120.570 0.096 0.000 2.474 83 I HA 0.163 4.333 4.170 0.000 0.000 0.287 83 I C -0.114 176.048 176.117 0.074 0.000 1.048 83 I CA -0.497 60.874 61.300 0.119 0.000 1.383 83 I CB 1.089 39.177 38.000 0.147 0.000 1.412 83 I HN 0.195 nan 8.210 nan 0.000 0.531 84 V N 7.666 127.617 119.914 0.062 0.000 2.394 84 V HA 0.314 4.434 4.120 0.000 0.000 0.282 84 V C 0.077 176.151 176.094 -0.032 0.000 1.031 84 V CA -0.522 61.828 62.300 0.083 0.000 0.881 84 V CB 1.423 33.300 31.823 0.089 0.000 0.982 84 V HN 0.466 nan 8.190 nan 0.000 0.451 85 L N 4.307 125.496 121.223 -0.056 0.000 2.371 85 L HA 0.468 4.808 4.340 0.000 0.000 0.262 85 L C -0.514 176.292 176.870 -0.108 0.000 1.054 85 L CA -0.196 54.549 54.840 -0.158 0.000 0.924 85 L CB 1.015 42.958 42.059 -0.192 0.000 1.295 85 L HN 0.558 nan 8.230 nan 0.000 0.441 86 D N 2.508 122.861 120.400 -0.079 0.000 2.454 86 D HA 0.254 4.894 4.640 0.000 0.000 0.225 86 D C -0.146 176.043 176.300 -0.186 0.000 1.081 86 D CA -0.096 53.882 54.000 -0.036 0.000 0.864 86 D CB 1.097 41.944 40.800 0.077 0.000 1.040 86 D HN 0.391 nan 8.370 nan 0.000 0.517 87 T N 1.329 115.775 114.554 -0.179 0.000 2.895 87 T HA 0.834 5.184 4.350 0.000 0.000 0.283 87 T C -0.179 174.391 174.700 -0.218 0.000 1.014 87 T CA -0.610 61.311 62.100 -0.298 0.000 1.037 87 T CB 1.780 70.641 68.868 -0.011 0.000 1.006 87 T HN 0.648 nan 8.240 nan 0.000 0.468 88 H N -0.919 118.200 119.070 0.081 0.000 2.829 88 H HA 0.368 4.924 4.556 0.000 0.000 0.261 88 H C 0.357 175.697 175.328 0.021 0.000 1.464 88 H CA -0.941 55.147 56.048 0.066 0.000 1.132 88 H CB -0.560 29.226 29.762 0.040 0.000 1.800 88 H HN 0.308 nan 8.280 nan 0.000 0.548 89 N N 0.068 118.927 118.700 0.265 0.000 2.120 89 N HA -0.127 4.613 4.740 0.000 0.000 0.188 89 N C 0.310 175.917 175.510 0.162 0.000 1.024 89 N CA 1.596 54.728 53.050 0.137 0.000 0.852 89 N CB -0.171 38.363 38.487 0.078 0.000 1.003 89 N HN 0.519 nan 8.380 nan 0.000 0.424 90 D N 0.249 120.842 120.400 0.323 0.000 2.363 90 D HA -0.040 4.600 4.640 0.000 0.000 0.220 90 D C 0.084 176.500 176.300 0.193 0.000 0.994 90 D CA 0.629 54.765 54.000 0.227 0.000 0.890 90 D CB -0.109 40.782 40.800 0.151 0.000 0.906 90 D HN 0.202 nan 8.370 nan 0.000 0.530 91 N N 0.346 119.083 118.700 0.061 0.000 2.824 91 N HA 0.093 4.833 4.740 0.000 0.000 0.224 91 N C -2.914 172.456 175.510 -0.233 0.000 1.418 91 N CA -1.179 51.771 53.050 -0.167 0.000 0.743 91 N CB 1.308 39.627 38.487 -0.280 0.000 1.395 91 N HN -0.233 nan 8.380 nan 0.000 0.548 92 P HA 0.224 nan 4.420 nan 0.000 0.269 92 P C -2.622 174.596 177.300 -0.136 0.000 1.209 92 P CA -0.809 62.215 63.100 -0.126 0.000 0.776 92 P CB 0.116 31.759 31.700 -0.095 0.000 0.876 93 P HA 0.054 nan 4.420 nan 0.000 0.271 93 P C 0.005 177.217 177.300 -0.147 0.000 1.220 93 P CA 0.311 63.333 63.100 -0.131 0.000 0.768 93 P CB 0.547 32.159 31.700 -0.146 0.000 0.848 94 D N 1.527 121.850 120.400 -0.130 0.000 2.501 94 D HA 0.034 4.674 4.640 0.000 0.000 0.226 94 D C 0.049 176.209 176.300 -0.234 0.000 1.198 94 D CA -0.225 53.676 54.000 -0.164 0.000 0.830 94 D CB -0.358 40.367 40.800 -0.124 0.000 1.014 94 D HN 0.090 nan 8.370 nan 0.000 0.496 95 N N 1.432 119.993 118.700 -0.232 0.000 2.187 95 N HA -0.020 4.720 4.740 0.000 0.000 0.212 95 N C -0.186 175.054 175.510 -0.449 0.000 1.152 95 N CA 0.011 52.907 53.050 -0.257 0.000 0.872 95 N CB 0.496 38.940 38.487 -0.072 0.000 1.025 95 N HN 0.303 nan 8.380 nan 0.000 0.514 96 D N 0.621 120.679 120.400 -0.569 0.000 2.767 96 D HA 0.018 4.658 4.640 0.000 0.000 0.231 96 D C -0.217 175.367 176.300 -1.194 0.000 1.105 96 D CA 0.104 53.463 54.000 -1.068 0.000 1.024 96 D CB -0.659 39.784 40.800 -0.596 0.000 1.123 96 D HN -0.013 nan 8.370 nan 0.000 0.470 97 N N 1.026 119.035 118.700 -1.152 0.000 2.635 97 N HA 0.018 4.758 4.740 0.000 0.000 0.260 97 N C -1.513 173.838 175.510 -0.265 0.000 1.078 97 N CA -0.505 52.222 53.050 -0.538 0.000 1.012 97 N CB 0.624 38.903 38.487 -0.346 0.000 1.677 97 N HN 0.067 nan 8.380 nan 0.000 0.514 98 W N 4.920 126.266 121.300 0.076 0.000 2.489 98 W HA 0.180 4.840 4.660 0.000 0.000 0.327 98 W C 1.079 177.522 176.519 -0.128 0.000 1.436 98 W CA 0.217 57.557 57.345 -0.009 0.000 1.315 98 W CB 0.128 29.588 29.460 0.001 0.000 1.373 98 W HN 0.327 nan 8.180 nan 0.000 0.557 99 H N 0.341 119.359 119.070 -0.087 0.000 2.977 99 H HA 0.631 5.187 4.556 0.000 0.000 0.350 99 H C -1.153 174.112 175.328 -0.105 0.000 1.238 99 H CA -1.161 54.796 56.048 -0.152 0.000 1.124 99 H CB 1.451 31.040 29.762 -0.288 0.000 1.866 99 H HN 0.019 nan 8.280 nan 0.000 0.550 100 T N 1.685 116.350 114.554 0.184 0.000 2.829 100 T HA 0.167 4.517 4.350 0.000 0.000 0.280 100 T C -0.585 174.420 174.700 0.509 0.000 0.999 100 T CA -0.729 61.515 62.100 0.241 0.000 0.983 100 T CB 1.146 70.129 68.868 0.192 0.000 0.968 100 T HN 0.428 nan 8.240 nan 0.000 0.446 101 D N 2.205 122.945 120.400 0.567 0.000 2.383 101 D HA 0.172 4.812 4.640 0.000 0.000 0.252 101 D C 0.725 177.173 176.300 0.245 0.000 1.166 101 D CA 0.147 54.508 54.000 0.602 0.000 0.879 101 D CB 0.858 42.038 40.800 0.634 0.000 1.164 101 D HN 0.448 nan 8.370 nan 0.000 0.462 102 V N 2.575 122.552 119.914 0.105 0.000 5.616 102 V HA -0.276 3.844 4.120 0.000 0.000 0.301 102 V C 1.648 177.324 176.094 -0.697 0.000 0.564 102 V CA 1.620 63.520 62.300 -0.667 0.000 0.653 102 V CB -2.478 28.922 31.823 -0.705 0.000 0.372 102 V HN 0.823 nan 8.190 nan 0.000 1.029 103 T N -2.826 111.466 114.554 -0.437 0.000 3.194 103 T HA 0.145 4.495 4.350 0.000 0.000 0.251 103 T C 0.768 175.417 174.700 -0.086 0.000 1.132 103 T CA 0.839 62.822 62.100 -0.196 0.000 1.028 103 T CB -0.475 68.427 68.868 0.057 0.000 0.976 103 T HN 0.973 nan 8.240 nan 0.000 0.535 104 F N 1.283 121.050 119.950 -0.304 0.000 2.732 104 F HA 0.508 5.035 4.527 0.000 0.000 0.303 104 F C 0.266 176.004 175.800 -0.102 0.000 1.110 104 F CA -2.073 55.815 58.000 -0.186 0.000 1.355 104 F CB -0.630 38.167 39.000 -0.338 0.000 1.081 104 F HN 0.252 nan 8.300 nan 0.000 0.565 105 I N -2.746 117.659 120.570 -0.275 0.000 2.797 105 I HA 0.452 4.622 4.170 0.000 0.000 0.307 105 I C 1.193 177.335 176.117 0.041 0.000 1.033 105 I CA -0.862 60.359 61.300 -0.132 0.000 1.071 105 I CB 1.765 39.616 38.000 -0.249 0.000 1.255 105 I HN -0.082 nan 8.210 nan 0.000 0.445 106 E N 0.806 121.026 120.200 0.034 0.000 2.169 106 E HA -0.252 4.099 4.350 0.000 0.000 0.202 106 E C 0.663 177.365 176.600 0.171 0.000 1.016 106 E CA 2.092 58.544 56.400 0.086 0.000 0.817 106 E CB 0.150 29.867 29.700 0.029 0.000 0.736 106 E HN 0.741 nan 8.360 nan 0.000 0.462 107 T N 1.130 115.715 114.554 0.052 0.000 3.585 107 T HA 0.207 4.557 4.350 0.000 0.000 0.252 107 T C -2.807 171.853 174.700 -0.068 0.000 1.382 107 T CA -2.215 59.891 62.100 0.011 0.000 1.584 107 T CB 0.708 69.582 68.868 0.011 0.000 0.892 107 T HN -0.091 nan 8.240 nan 0.000 0.671 108 P HA 0.240 nan 4.420 nan 0.000 0.267 108 P C -2.752 174.482 177.300 -0.110 0.000 1.200 108 P CA -1.242 61.758 63.100 -0.166 0.000 0.772 108 P CB -0.232 31.386 31.700 -0.137 0.000 0.855 109 P HA -0.032 nan 4.420 nan 0.000 0.265 109 P C 0.577 177.851 177.300 -0.044 0.000 1.187 109 P CA 0.452 63.498 63.100 -0.090 0.000 0.766 109 P CB 0.176 31.815 31.700 -0.101 0.000 0.820 110 A N 2.822 125.611 122.820 -0.052 0.000 2.030 110 A HA 0.424 4.744 4.320 0.000 0.000 0.215 110 A C 1.036 178.570 177.584 -0.083 0.000 1.164 110 A CA 1.516 53.523 52.037 -0.050 0.000 0.697 110 A CB -0.531 18.464 19.000 -0.008 0.000 0.827 110 A HN 0.639 nan 8.150 nan 0.000 0.457 111 G N -2.864 105.838 108.800 -0.164 0.000 2.576 111 G HA2 0.665 4.625 3.960 0.000 0.000 0.290 111 G HA3 0.665 4.625 3.960 0.000 0.000 0.290 111 G C -1.289 173.304 174.900 -0.510 0.000 1.442 111 G CA 0.114 44.992 45.100 -0.370 0.000 0.792 111 G HN 1.096 nan 8.290 nan 0.000 0.491 112 A N -0.446 121.831 122.820 -0.906 0.000 2.572 112 A HA 0.837 5.157 4.320 0.000 0.000 0.295 112 A C -1.408 175.651 177.584 -0.874 0.000 1.072 112 A CA -0.571 50.946 52.037 -0.868 0.000 0.691 112 A CB 1.365 19.736 19.000 -1.048 0.000 1.291 112 A HN 0.844 nan 8.150 nan 0.000 0.404 113 I N 1.687 121.986 120.570 -0.452 0.000 2.439 113 I HA 0.323 4.493 4.170 0.000 0.000 0.285 113 I C -1.291 174.824 176.117 -0.003 0.000 1.021 113 I CA -0.658 60.507 61.300 -0.227 0.000 1.091 113 I CB 1.705 39.602 38.000 -0.171 0.000 1.242 113 I HN 0.500 nan 8.210 nan 0.000 0.439 114 L N 6.723 128.061 121.223 0.191 0.000 2.282 114 L HA 0.746 5.086 4.340 0.000 0.000 0.288 114 L C -0.125 176.883 176.870 0.229 0.000 1.033 114 L CA -0.313 54.702 54.840 0.292 0.000 0.807 114 L CB 1.389 43.786 42.059 0.564 0.000 1.209 114 L HN 0.655 nan 8.230 nan 0.000 0.423 115 A N 4.599 127.497 122.820 0.129 0.000 2.287 115 A HA 0.814 5.134 4.320 0.000 0.000 0.317 115 A C -0.285 177.261 177.584 -0.063 0.000 1.220 115 A CA -0.282 51.808 52.037 0.088 0.000 0.835 115 A CB 0.856 19.920 19.000 0.107 0.000 1.180 115 A HN 0.949 nan 8.150 nan 0.000 0.500 116 A N 3.199 125.987 122.820 -0.055 0.000 2.437 116 A HA 0.488 4.808 4.320 0.000 0.000 0.303 116 A C 0.827 178.327 177.584 -0.139 0.000 1.324 116 A CA -0.437 51.478 52.037 -0.204 0.000 0.983 116 A CB 0.077 19.030 19.000 -0.079 0.000 1.142 116 A HN 0.722 nan 8.150 nan 0.000 0.541 117 K N 1.524 121.780 120.400 -0.240 0.000 2.078 117 K HA 0.088 4.408 4.320 0.000 0.000 0.203 117 K C 0.457 176.962 176.600 -0.158 0.000 1.043 117 K CA 0.992 57.144 56.287 -0.226 0.000 0.960 117 K CB 0.090 32.337 32.500 -0.420 0.000 0.761 117 K HN 0.783 nan 8.250 nan 0.000 0.448 118 E N 0.537 120.628 120.200 -0.183 0.000 2.260 118 E HA 0.377 4.727 4.350 0.000 0.000 0.266 118 E C -1.344 175.158 176.600 -0.162 0.000 0.887 118 E CA -0.254 56.066 56.400 -0.133 0.000 0.777 118 E CB 1.119 30.755 29.700 -0.107 0.000 1.205 118 E HN -0.028 nan 8.360 nan 0.000 0.414 119 L N 4.857 126.005 121.223 -0.126 0.000 2.333 119 L HA 0.667 5.007 4.340 0.000 0.000 0.269 119 L C -1.986 174.816 176.870 -0.114 0.000 1.010 119 L CA -2.018 52.733 54.840 -0.148 0.000 0.818 119 L CB 1.579 43.588 42.059 -0.082 0.000 1.306 119 L HN 0.514 nan 8.230 nan 0.000 0.430 120 P HA 0.249 nan 4.420 nan 0.000 0.279 120 P C 0.182 177.465 177.300 -0.028 0.000 1.276 120 P CA -0.513 62.542 63.100 -0.074 0.000 0.801 120 P CB 1.125 32.773 31.700 -0.088 0.000 1.127 121 S N -0.356 115.344 115.700 -0.000 0.000 2.368 121 S HA -0.096 4.374 4.470 0.000 0.000 0.226 121 S C 1.146 175.753 174.600 0.010 0.000 1.044 121 S CA 1.948 60.152 58.200 0.006 0.000 1.062 121 S CB -0.925 62.282 63.200 0.013 0.000 0.931 121 S HN 0.902 nan 8.310 nan 0.000 0.440 122 T N -3.094 111.477 114.554 0.028 0.000 2.739 122 T HA 0.642 4.992 4.350 0.000 0.000 0.303 122 T C -0.035 174.713 174.700 0.081 0.000 1.389 122 T CA -0.419 61.703 62.100 0.037 0.000 1.001 122 T CB 1.320 70.202 68.868 0.024 0.000 1.436 122 T HN 1.179 nan 8.240 nan 0.000 0.500 123 G N -0.810 108.047 108.800 0.095 0.000 2.610 123 G HA2 0.360 4.320 3.960 0.000 0.000 0.304 123 G HA3 0.360 4.320 3.960 0.000 0.000 0.304 123 G C 0.786 175.813 174.900 0.212 0.000 1.309 123 G CA 0.777 45.972 45.100 0.158 0.000 0.906 123 G HN 2.621 nan 8.290 nan 0.000 0.521 124 G N -1.141 107.858 108.800 0.332 0.000 2.162 124 G HA2 -0.125 3.835 3.960 0.000 0.000 0.260 124 G HA3 -0.125 3.835 3.960 0.000 0.000 0.260 124 G C 0.244 175.410 174.900 0.443 0.000 0.976 124 G CA 1.298 46.608 45.100 0.350 0.000 0.655 124 G HN 1.488 nan 8.290 nan 0.000 0.533 125 D N 0.851 121.444 120.400 0.322 0.000 2.478 125 D HA 0.441 5.082 4.640 0.000 0.000 0.234 125 D C 0.707 177.179 176.300 0.286 0.000 1.154 125 D CA 1.144 55.291 54.000 0.244 0.000 0.874 125 D CB 0.647 41.498 40.800 0.085 0.000 1.198 125 D HN 0.154 nan 8.370 nan 0.000 0.455 126 T N 2.072 116.786 114.554 0.267 0.000 2.861 126 T HA 0.575 4.925 4.350 0.000 0.000 0.287 126 T C -0.158 174.543 174.700 0.003 0.000 1.003 126 T CA -0.790 61.379 62.100 0.114 0.000 0.977 126 T CB 0.746 69.752 68.868 0.230 0.000 0.996 126 T HN 0.121 nan 8.240 nan 0.000 0.448 127 L N 1.003 122.141 121.223 -0.143 0.000 2.319 127 L HA 0.717 5.057 4.340 0.000 0.000 0.267 127 L C -0.787 176.095 176.870 0.020 0.000 1.011 127 L CA -1.127 53.780 54.840 0.111 0.000 0.818 127 L CB 1.957 44.130 42.059 0.190 0.000 1.316 127 L HN 0.460 nan 8.230 nan 0.000 0.432 128 W N 0.290 121.760 121.300 0.283 0.000 2.819 128 W HA 0.458 5.118 4.660 0.000 0.000 0.337 128 W C -0.496 176.195 176.519 0.287 0.000 1.077 128 W CA -0.408 57.098 57.345 0.267 0.000 1.226 128 W CB 2.560 32.069 29.460 0.082 0.000 1.419 128 W HN 0.405 nan 8.180 nan 0.000 0.502 129 T N 1.152 115.960 114.554 0.424 0.000 2.841 129 T HA 0.276 4.626 4.350 0.000 0.000 0.283 129 T C -0.545 174.265 174.700 0.184 0.000 1.000 129 T CA -0.182 62.035 62.100 0.196 0.000 0.977 129 T CB 1.444 70.226 68.868 -0.144 0.000 0.979 129 T HN 0.329 nan 8.240 nan 0.000 0.446 130 S N 2.824 118.619 115.700 0.158 0.000 2.474 130 S HA 0.431 4.901 4.470 0.000 0.000 0.276 130 S C 1.554 176.139 174.600 -0.024 0.000 1.227 130 S CA -0.071 58.186 58.200 0.096 0.000 1.050 130 S CB 0.342 63.600 63.200 0.097 0.000 0.939 130 S HN 0.939 nan 8.310 nan 0.000 0.490 131 G N 4.523 113.348 108.800 0.042 0.000 2.484 131 G HA2 -0.022 3.938 3.960 0.000 0.000 0.218 131 G HA3 -0.022 3.938 3.960 0.000 0.000 0.218 131 G C 1.141 176.038 174.900 -0.005 0.000 1.130 131 G CA 0.359 45.480 45.100 0.035 0.000 0.784 131 G HN 0.757 nan 8.290 nan 0.000 0.543 132 I N 1.092 121.649 120.570 -0.021 0.000 2.233 132 I HA -0.058 4.112 4.170 0.000 0.000 0.243 132 I C 3.215 179.262 176.117 -0.117 0.000 1.093 132 I CA 0.928 62.206 61.300 -0.038 0.000 1.380 132 I CB -0.131 37.850 38.000 -0.031 0.000 1.067 132 I HN 0.201 nan 8.210 nan 0.000 0.413 133 A N 0.713 123.385 122.820 -0.248 0.000 1.933 133 A HA -0.130 4.190 4.320 0.000 0.000 0.218 133 A C 2.495 179.588 177.584 -0.818 0.000 1.175 133 A CA 1.774 53.526 52.037 -0.474 0.000 0.628 133 A CB -0.753 17.996 19.000 -0.419 0.000 0.814 133 A HN 0.431 nan 8.150 nan 0.000 0.444 134 A N -1.459 120.749 122.820 -1.019 0.000 1.898 134 A HA -0.076 4.244 4.320 0.000 0.000 0.216 134 A C 2.123 179.587 177.584 -0.200 0.000 1.181 134 A CA 1.565 52.958 52.037 -1.073 0.000 0.620 134 A CB -0.797 17.788 19.000 -0.692 0.000 0.819 134 A HN 0.722 nan 8.150 nan 0.000 0.442 135 Y N 0.889 121.083 120.300 -0.177 0.000 2.145 135 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 135 Y C 2.172 178.050 175.900 -0.037 0.000 1.145 135 Y CA 2.309 60.384 58.100 -0.041 0.000 1.148 135 Y CB -0.298 38.148 38.460 -0.022 0.000 0.981 135 Y HN 0.454 nan 8.280 nan 0.000 0.507 136 E N -0.242 120.007 120.200 0.081 0.000 2.265 136 E HA -0.155 4.195 4.350 0.000 0.000 0.196 136 E C 2.080 178.651 176.600 -0.047 0.000 0.996 136 E CA 0.713 57.126 56.400 0.022 0.000 0.832 136 E CB -0.212 29.484 29.700 -0.007 0.000 0.756 136 E HN 0.584 nan 8.360 nan 0.000 0.491 137 A N 0.648 123.447 122.820 -0.036 0.000 2.123 137 A HA 0.054 4.374 4.320 0.000 0.000 0.214 137 A C 0.964 178.598 177.584 0.084 0.000 1.152 137 A CA 0.068 52.175 52.037 0.117 0.000 0.728 137 A CB -0.123 19.096 19.000 0.365 0.000 0.814 137 A HN 0.061 nan 8.150 nan 0.000 0.464 138 L N 1.625 122.817 121.223 -0.052 0.000 2.426 138 L HA 0.179 4.519 4.340 0.000 0.000 0.271 138 L C 1.132 177.933 176.870 -0.114 0.000 1.169 138 L CA -0.406 54.351 54.840 -0.138 0.000 0.836 138 L CB 0.813 42.757 42.059 -0.192 0.000 1.112 138 L HN 0.398 nan 8.230 nan 0.000 0.465 139 S N 1.608 117.261 115.700 -0.078 0.000 2.569 139 S HA 0.065 4.535 4.470 0.000 0.000 0.274 139 S C 1.268 175.865 174.600 -0.005 0.000 1.353 139 S CA -0.840 57.347 58.200 -0.022 0.000 1.023 139 S CB 1.078 64.284 63.200 0.010 0.000 0.876 139 S HN 0.355 nan 8.310 nan 0.000 0.540 140 V N 2.416 122.329 119.914 -0.002 0.000 2.252 140 V HA -0.115 4.005 4.120 0.000 0.000 0.249 140 V C -0.439 175.662 176.094 0.012 0.000 1.056 140 V CA 2.051 64.351 62.300 -0.000 0.000 1.022 140 V CB -2.144 29.687 31.823 0.013 0.000 0.641 140 V HN 0.769 nan 8.190 nan 0.000 0.445 141 P HA -0.162 nan 4.420 nan 0.000 0.216 141 P C 1.682 178.950 177.300 -0.053 0.000 1.150 141 P CA 1.605 64.698 63.100 -0.012 0.000 0.837 141 P CB -0.167 31.530 31.700 -0.004 0.000 0.786 142 F N 0.259 120.137 119.950 -0.119 0.000 2.186 142 F HA -0.090 4.437 4.527 0.000 0.000 0.299 142 F C 2.572 178.294 175.800 -0.130 0.000 1.090 142 F CA 1.402 59.318 58.000 -0.140 0.000 1.307 142 F CB -0.534 38.357 39.000 -0.182 0.000 1.019 142 F HN -0.221 nan 8.300 nan 0.000 0.489 143 R N -0.182 120.315 120.500 -0.005 0.000 2.081 143 R HA -0.188 4.152 4.340 0.000 0.000 0.235 143 R C 2.127 178.432 176.300 0.009 0.000 1.131 143 R CA 1.684 57.737 56.100 -0.078 0.000 0.960 143 R CB -0.538 29.666 30.300 -0.160 0.000 0.856 143 R HN 0.390 nan 8.270 nan 0.000 0.436 144 Q N 0.355 120.152 119.800 -0.006 0.000 2.167 144 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 144 Q C 2.194 178.155 176.000 -0.064 0.000 0.970 144 Q CA 0.874 56.671 55.803 -0.010 0.000 0.855 144 Q CB -0.083 28.648 28.738 -0.012 0.000 0.911 144 Q HN 0.324 nan 8.270 nan 0.000 0.438 145 L N 0.629 121.772 121.223 -0.132 0.000 2.056 145 L HA -0.137 4.203 4.340 0.000 0.000 0.207 145 L C 1.889 178.678 176.870 -0.135 0.000 1.078 145 L CA 1.603 56.330 54.840 -0.189 0.000 0.749 145 L CB -0.283 41.544 42.059 -0.387 0.000 0.901 145 L HN 0.311 nan 8.230 nan 0.000 0.433 146 L N -0.464 120.703 121.223 -0.093 0.000 2.209 146 L HA 0.011 4.351 4.340 0.000 0.000 0.207 146 L C 1.226 178.045 176.870 -0.084 0.000 1.094 146 L CA -0.068 54.749 54.840 -0.038 0.000 0.790 146 L CB -0.353 41.738 42.059 0.053 0.000 0.932 146 L HN 0.082 nan 8.230 nan 0.000 0.447 147 S N 0.644 116.270 115.700 -0.124 0.000 2.509 147 S HA 0.293 4.763 4.470 0.000 0.000 0.287 147 S C 1.083 175.442 174.600 -0.402 0.000 1.248 147 S CA 0.729 58.681 58.200 -0.413 0.000 1.089 147 S CB 0.456 63.509 63.200 -0.244 0.000 0.900 147 S HN 0.608 nan 8.310 nan 0.000 0.496 148 G N 2.688 111.189 108.800 -0.498 0.000 2.232 148 G HA2 -0.196 3.764 3.960 0.000 0.000 0.226 148 G HA3 -0.196 3.764 3.960 0.000 0.000 0.226 148 G C 0.066 174.928 174.900 -0.063 0.000 0.996 148 G CA -0.430 44.560 45.100 -0.183 0.000 0.626 148 G HN 0.572 nan 8.290 nan 0.000 0.509 149 L N 0.567 121.752 121.223 -0.063 0.000 2.464 149 L HA 0.651 4.991 4.340 0.000 0.000 0.264 149 L C 1.063 177.957 176.870 0.040 0.000 1.199 149 L CA -0.375 54.463 54.840 -0.005 0.000 0.818 149 L CB 0.555 42.611 42.059 -0.003 0.000 1.102 149 L HN 0.199 nan 8.230 nan 0.000 0.473 150 R N 0.813 121.352 120.500 0.065 0.000 2.750 150 R HA 0.825 5.165 4.340 0.000 0.000 0.281 150 R C -1.206 175.168 176.300 0.123 0.000 0.972 150 R CA -0.721 55.443 56.100 0.106 0.000 0.912 150 R CB 2.054 32.408 30.300 0.090 0.000 1.187 150 R HN 0.701 nan 8.270 nan 0.000 0.464 151 A N 1.108 124.041 122.820 0.187 0.000 2.435 151 A HA 0.402 4.722 4.320 0.000 0.000 0.304 151 A C -1.176 176.586 177.584 0.297 0.000 1.064 151 A CA -0.710 51.458 52.037 0.218 0.000 0.727 151 A CB 1.666 20.815 19.000 0.248 0.000 1.284 151 A HN 0.788 nan 8.150 nan 0.000 0.415 152 E N 1.521 121.866 120.200 0.240 0.000 2.249 152 E HA 0.362 4.712 4.350 0.000 0.000 0.280 152 E C -0.993 175.803 176.600 0.326 0.000 1.016 152 E CA -0.351 56.193 56.400 0.240 0.000 0.830 152 E CB 0.519 30.302 29.700 0.138 0.000 1.081 152 E HN 0.762 nan 8.360 nan 0.000 0.395 153 H N 3.293 122.447 119.070 0.139 0.000 2.469 153 H HA 0.232 4.788 4.556 0.000 0.000 0.342 153 H C -1.050 174.385 175.328 0.179 0.000 1.115 153 H CA -0.880 55.293 56.048 0.208 0.000 1.204 153 H CB 1.711 31.625 29.762 0.254 0.000 1.492 153 H HN 0.486 nan 8.280 nan 0.000 0.499 154 D N 3.101 123.680 120.400 0.298 0.000 2.402 154 D HA 0.094 4.734 4.640 0.000 0.000 0.252 154 D C 1.053 177.492 176.300 0.233 0.000 1.294 154 D CA -0.281 53.838 54.000 0.199 0.000 0.948 154 D CB 0.054 40.939 40.800 0.142 0.000 1.202 154 D HN 0.542 nan 8.370 nan 0.000 0.561 155 F N 2.578 122.537 119.950 0.015 0.000 2.135 155 F HA -0.311 4.216 4.527 0.000 0.000 0.300 155 F C 2.454 178.273 175.800 0.032 0.000 1.074 155 F CA 2.658 60.441 58.000 -0.361 0.000 1.262 155 F CB -1.343 36.981 39.000 -1.128 0.000 1.013 155 F HN 0.592 nan 8.300 nan 0.000 0.489 156 R N 0.193 120.705 120.500 0.020 0.000 2.148 156 R HA -0.080 4.261 4.340 0.000 0.000 0.227 156 R C 2.233 178.612 176.300 0.131 0.000 1.103 156 R CA 1.595 57.762 56.100 0.111 0.000 0.983 156 R CB -1.428 28.938 30.300 0.109 0.000 0.874 156 R HN 0.783 nan 8.270 nan 0.000 0.451 157 K N -0.441 120.034 120.400 0.125 0.000 2.209 157 K HA -0.022 4.298 4.320 0.000 0.000 0.204 157 K C 1.214 177.779 176.600 -0.059 0.000 1.048 157 K CA 1.668 57.984 56.287 0.049 0.000 0.940 157 K CB -0.103 32.428 32.500 0.052 0.000 0.729 157 K HN 0.411 nan 8.250 nan 0.000 0.451 158 S N -0.791 114.863 115.700 -0.077 0.000 2.559 158 S HA 0.247 4.717 4.470 0.000 0.000 0.226 158 S C -0.825 173.458 174.600 -0.528 0.000 1.000 158 S CA -0.537 57.439 58.200 -0.373 0.000 0.948 158 S CB 0.377 63.134 63.200 -0.739 0.000 0.870 158 S HN 0.199 nan 8.310 nan 0.000 0.497 159 F N 2.732 122.658 119.950 -0.039 0.000 2.794 159 F HA 0.345 4.872 4.527 0.000 0.000 0.353 159 F C -2.607 173.198 175.800 0.009 0.000 1.371 159 F CA -1.831 56.152 58.000 -0.027 0.000 1.173 159 F CB 1.336 40.269 39.000 -0.112 0.000 1.693 159 F HN -0.018 nan 8.300 nan 0.000 0.606 160 P HA 0.229 nan 4.420 nan 0.000 0.274 160 P C 0.658 177.698 177.300 -0.434 0.000 1.237 160 P CA 0.334 63.312 63.100 -0.202 0.000 0.793 160 P CB 1.021 32.433 31.700 -0.480 0.000 0.977 161 E N 2.459 122.327 120.200 -0.553 0.000 2.038 161 E HA -0.266 4.084 4.350 0.000 0.000 0.195 161 E C 1.780 178.031 176.600 -0.583 0.000 1.000 161 E CA 2.234 57.976 56.400 -1.096 0.000 0.803 161 E CB -2.156 27.001 29.700 -0.904 0.000 0.750 161 E HN 0.748 nan 8.360 nan 0.000 0.448 162 Y N 0.337 120.494 120.300 -0.238 0.000 2.365 162 Y HA 0.046 4.596 4.550 0.000 0.000 0.287 162 Y C 2.177 178.037 175.900 -0.067 0.000 1.162 162 Y CA 2.116 60.137 58.100 -0.131 0.000 1.260 162 Y CB -1.221 37.188 38.460 -0.084 0.000 0.976 162 Y HN 0.273 nan 8.280 nan 0.000 0.548 163 K N -0.430 119.867 120.400 -0.171 0.000 2.458 163 K HA 0.306 4.627 4.320 0.000 0.000 0.194 163 K C -0.812 175.748 176.600 -0.067 0.000 1.024 163 K CA 0.497 56.785 56.287 0.002 0.000 1.108 163 K CB -0.970 31.484 32.500 -0.077 0.000 0.846 163 K HN 0.554 nan 8.250 nan 0.000 0.518 171 H N -0.186 118.992 119.070 0.180 0.000 2.492 171 H HA -0.096 4.460 4.556 0.000 0.000 0.296 171 H C 1.854 177.331 175.328 0.249 0.000 1.095 171 H CA 2.983 59.140 56.048 0.182 0.000 1.281 171 H CB -1.141 28.663 29.762 0.071 0.000 1.374 171 H HN 0.438 nan 8.280 nan 0.000 0.545 172 Q N -0.132 119.774 119.800 0.177 0.000 2.137 172 Q HA 0.121 4.461 4.340 0.000 0.000 0.198 172 Q C 2.602 178.677 176.000 0.126 0.000 0.960 172 Q CA 1.997 57.882 55.803 0.137 0.000 0.847 172 Q CB -0.810 27.982 28.738 0.090 0.000 0.915 172 Q HN 1.010 nan 8.270 nan 0.000 0.448 173 R N -0.904 119.681 120.500 0.142 0.000 2.276 173 R HA 0.122 4.462 4.340 0.000 0.000 0.203 173 R C 1.747 178.100 176.300 0.088 0.000 1.017 173 R CA 1.202 57.362 56.100 0.100 0.000 1.010 173 R CB -1.200 29.171 30.300 0.119 0.000 0.900 173 R HN 0.902 nan 8.270 nan 0.000 0.469 174 W N 0.795 122.070 121.300 -0.041 0.000 2.480 174 W HA -0.047 4.613 4.660 0.000 0.000 0.299 174 W C 2.650 179.076 176.519 -0.156 0.000 1.187 174 W CA 2.034 59.282 57.345 -0.160 0.000 1.347 174 W CB 0.054 29.404 29.460 -0.182 0.000 1.121 174 W HN 0.350 nan 8.180 nan 0.000 0.533 175 R N 1.054 121.634 120.500 0.134 0.000 2.103 175 R HA -0.170 4.170 4.340 0.000 0.000 0.242 175 R C 1.938 178.064 176.300 -0.291 0.000 1.142 175 R CA 3.485 59.507 56.100 -0.130 0.000 0.960 175 R CB -2.088 28.299 30.300 0.145 0.000 0.858 175 R HN 0.554 nan 8.270 nan 0.000 0.439 176 E N 0.222 120.321 120.200 -0.168 0.000 2.033 176 E HA 0.001 4.351 4.350 0.000 0.000 0.199 176 E C 2.576 179.025 176.600 -0.253 0.000 1.011 176 E CA 2.170 58.474 56.400 -0.161 0.000 0.815 176 E CB -1.111 28.534 29.700 -0.093 0.000 0.755 176 E HN 1.073 nan 8.360 nan 0.000 0.451 177 A N -0.091 122.524 122.820 -0.342 0.000 2.125 177 A HA 0.156 4.476 4.320 0.000 0.000 0.219 177 A C 2.601 179.876 177.584 -0.515 0.000 1.156 177 A CA 1.631 53.425 52.037 -0.406 0.000 0.671 177 A CB -0.255 18.455 19.000 -0.483 0.000 0.794 177 A HN 0.423 nan 8.150 nan 0.000 0.459 178 V N -0.644 118.876 119.914 -0.657 0.000 2.300 178 V HA -0.087 4.033 4.120 0.000 0.000 0.241 178 V C 2.933 178.811 176.094 -0.361 0.000 1.034 178 V CA 1.538 63.448 62.300 -0.649 0.000 1.021 178 V CB -1.135 30.103 31.823 -0.975 0.000 0.662 178 V HN 0.522 nan 8.190 nan 0.000 0.458 179 A N 0.155 122.800 122.820 -0.291 0.000 2.131 179 A HA -0.141 4.179 4.320 0.000 0.000 0.220 179 A C 2.176 179.676 177.584 -0.140 0.000 1.158 179 A CA 2.142 54.077 52.037 -0.171 0.000 0.665 179 A CB -0.580 18.346 19.000 -0.125 0.000 0.795 179 A HN 0.565 nan 8.150 nan 0.000 0.460 180 K N -0.606 119.695 120.400 -0.166 0.000 2.367 180 K HA 0.180 4.500 4.320 0.000 0.000 0.194 180 K C 0.338 176.881 176.600 -0.094 0.000 1.027 180 K CA 0.444 56.660 56.287 -0.118 0.000 1.075 180 K CB -0.178 32.249 32.500 -0.122 0.000 0.845 180 K HN 0.542 nan 8.250 nan 0.000 0.529 181 N N 1.533 120.158 118.700 -0.125 0.000 2.711 181 N HA 0.171 4.911 4.740 0.000 0.000 0.263 181 N C -3.170 172.291 175.510 -0.081 0.000 1.667 181 N CA -0.956 52.058 53.050 -0.059 0.000 0.785 181 N CB 2.201 40.669 38.487 -0.032 0.000 1.231 181 N HN 0.257 nan 8.380 nan 0.000 0.503 182 P HA 0.304 nan 4.420 nan 0.000 0.276 182 P C -2.687 174.610 177.300 -0.004 0.000 1.244 182 P CA -0.998 62.074 63.100 -0.047 0.000 0.801 182 P CB 0.071 31.749 31.700 -0.038 0.000 1.006 183 P HA 0.105 nan 4.420 nan 0.000 0.266 183 P C -0.316 177.000 177.300 0.027 0.000 1.195 183 P CA 0.532 63.661 63.100 0.048 0.000 0.768 183 P CB 0.294 32.026 31.700 0.053 0.000 0.838 184 L N -0.144 121.094 121.223 0.025 0.000 2.502 184 L HA 0.645 4.985 4.340 0.000 0.000 0.253 184 L C -1.475 175.344 176.870 -0.085 0.000 1.070 184 L CA -1.436 53.370 54.840 -0.056 0.000 0.871 184 L CB 1.408 43.394 42.059 -0.121 0.000 1.487 184 L HN 0.068 nan 8.230 nan 0.000 0.408 185 L N 0.995 122.120 121.223 -0.164 0.000 2.325 185 L HA 0.655 4.995 4.340 0.000 0.000 0.278 185 L C -0.708 175.980 176.870 -0.304 0.000 1.023 185 L CA -0.613 54.160 54.840 -0.112 0.000 0.811 185 L CB 1.500 43.550 42.059 -0.016 0.000 1.249 185 L HN 0.543 nan 8.230 nan 0.000 0.431 186 H N 1.359 120.459 119.070 0.050 0.000 2.865 186 H HA 0.442 4.999 4.556 0.000 0.000 0.372 186 H C -2.479 172.947 175.328 0.164 0.000 1.173 186 H CA -1.877 54.213 56.048 0.070 0.000 1.147 186 H CB 2.438 32.185 29.762 -0.025 0.000 1.805 186 H HN 0.314 nan 8.280 nan 0.000 0.553 187 P HA 0.010 nan 4.420 nan 0.000 0.275 187 P C 0.926 178.405 177.300 0.299 0.000 1.227 187 P CA -0.115 63.131 63.100 0.243 0.000 0.781 187 P CB 1.494 33.312 31.700 0.197 0.000 0.906 188 V N 2.583 122.617 119.914 0.201 0.000 2.427 188 V HA -0.104 4.017 4.120 0.000 0.000 0.248 188 V C 1.221 177.442 176.094 0.212 0.000 1.051 188 V CA 1.491 63.917 62.300 0.210 0.000 1.048 188 V CB -0.099 31.799 31.823 0.125 0.000 0.666 188 V HN 0.337 nan 8.190 nan 0.000 0.456 189 V N 1.157 121.134 119.914 0.106 0.000 2.384 189 V HA 0.420 4.540 4.120 0.000 0.000 0.287 189 V C 0.003 176.146 176.094 0.082 0.000 1.020 189 V CA -0.639 61.719 62.300 0.097 0.000 0.850 189 V CB 1.587 33.421 31.823 0.018 0.000 0.987 189 V HN 0.380 nan 8.190 nan 0.000 0.436 190 R N 2.928 123.434 120.500 0.010 0.000 2.460 190 R HA 0.569 4.909 4.340 0.000 0.000 0.303 190 R C -0.538 175.611 176.300 -0.252 0.000 0.968 190 R CA -0.364 55.617 56.100 -0.199 0.000 0.889 190 R CB 1.504 31.464 30.300 -0.566 0.000 1.123 190 R HN 0.688 nan 8.270 nan 0.000 0.455 191 T N 3.861 118.187 114.554 -0.380 0.000 2.771 191 T HA 0.075 4.425 4.350 0.000 0.000 0.291 191 T C -0.388 173.981 174.700 -0.552 0.000 0.954 191 T CA -0.317 61.527 62.100 -0.427 0.000 1.045 191 T CB 0.343 68.929 68.868 -0.471 0.000 0.917 191 T HN 0.404 nan 8.240 nan 0.000 0.484 192 H N 5.881 124.720 119.070 -0.384 0.000 2.929 192 H HA 0.109 4.665 4.556 0.000 0.000 0.317 192 H C -1.744 173.439 175.328 -0.242 0.000 1.031 192 H CA -1.979 53.888 56.048 -0.301 0.000 1.466 192 H CB 1.383 31.029 29.762 -0.194 0.000 1.482 192 H HN 0.318 nan 8.280 nan 0.000 0.561 193 P HA -0.118 nan 4.420 nan 0.000 0.222 193 P C 1.157 178.595 177.300 0.231 0.000 1.147 193 P CA 0.600 63.799 63.100 0.165 0.000 0.790 193 P CB 0.667 32.441 31.700 0.124 0.000 0.780 194 V N -0.057 120.054 119.914 0.328 0.000 2.735 194 V HA -0.062 4.058 4.120 0.000 0.000 0.234 194 V C 2.597 178.642 176.094 -0.081 0.000 1.121 194 V CA 1.733 64.088 62.300 0.092 0.000 1.160 194 V CB -1.257 30.602 31.823 0.060 0.000 0.908 194 V HN 0.167 nan 8.190 nan 0.000 0.495 195 S N 0.843 116.323 115.700 -0.367 0.000 2.423 195 S HA 0.066 4.536 4.470 0.000 0.000 0.231 195 S C 1.792 176.298 174.600 -0.157 0.000 1.014 195 S CA 1.241 59.245 58.200 -0.325 0.000 0.965 195 S CB -0.095 62.796 63.200 -0.515 0.000 0.785 195 S HN 1.467 nan 8.310 nan 0.000 0.495 196 G N 1.001 109.749 108.800 -0.086 0.000 2.148 196 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 196 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 196 G C -0.035 174.814 174.900 -0.086 0.000 0.981 196 G CA 0.412 45.483 45.100 -0.049 0.000 0.670 196 G HN 0.621 nan 8.290 nan 0.000 0.528 197 K N 0.510 120.851 120.400 -0.098 0.000 2.237 197 K HA 0.363 4.683 4.320 0.000 0.000 0.270 197 K C 0.499 177.002 176.600 -0.161 0.000 1.015 197 K CA -0.407 55.809 56.287 -0.118 0.000 0.949 197 K CB 0.460 32.895 32.500 -0.108 0.000 0.976 197 K HN 0.152 nan 8.250 nan 0.000 0.472 198 Q N 1.047 120.678 119.800 -0.282 0.000 2.288 198 Q HA 0.421 4.761 4.340 0.000 0.000 0.254 198 Q C -0.714 175.002 176.000 -0.473 0.000 0.932 198 Q CA -0.195 55.314 55.803 -0.490 0.000 0.902 198 Q CB 1.760 29.904 28.738 -0.990 0.000 1.203 198 Q HN 0.663 nan 8.270 nan 0.000 0.415 199 A N 2.797 125.448 122.820 -0.281 0.000 2.520 199 A HA 0.546 4.866 4.320 0.000 0.000 0.298 199 A C -0.727 176.916 177.584 0.098 0.000 1.051 199 A CA -0.763 51.241 52.037 -0.055 0.000 0.690 199 A CB 1.027 20.020 19.000 -0.011 0.000 1.281 199 A HN 0.673 nan 8.150 nan 0.000 0.402 200 L N 1.008 122.356 121.223 0.208 0.000 2.514 200 L HA 0.143 4.483 4.340 0.000 0.000 0.280 200 L C -0.139 176.923 176.870 0.319 0.000 1.223 200 L CA 0.550 55.541 54.840 0.252 0.000 0.864 200 L CB 0.198 42.383 42.059 0.210 0.000 1.118 200 L HN 0.746 nan 8.230 nan 0.000 0.494 201 F N 4.131 124.158 119.950 0.129 0.000 2.619 201 F HA 0.345 4.872 4.527 0.000 0.000 0.382 201 F C -0.334 175.614 175.800 0.247 0.000 1.466 201 F CA -0.759 57.326 58.000 0.142 0.000 1.137 201 F CB 0.619 39.661 39.000 0.071 0.000 1.205 201 F HN 0.089 nan 8.300 nan 0.000 0.525 202 V N 0.495 120.512 119.914 0.173 0.000 2.919 202 V HA 0.783 4.903 4.120 0.000 0.000 0.316 202 V C -1.026 175.161 176.094 0.154 0.000 1.077 202 V CA -0.770 61.633 62.300 0.171 0.000 0.977 202 V CB 1.965 33.935 31.823 0.245 0.000 1.039 202 V HN 0.510 nan 8.190 nan 0.000 0.441 203 N N -0.808 117.964 118.700 0.121 0.000 2.324 203 N HA 0.308 5.048 4.740 0.000 0.000 0.285 203 N C 0.131 175.522 175.510 -0.199 0.000 1.076 203 N CA -0.451 52.621 53.050 0.036 0.000 0.864 203 N CB 2.095 40.620 38.487 0.063 0.000 1.632 203 N HN 0.809 nan 8.380 nan 0.000 0.478 204 E N 1.590 121.433 120.200 -0.595 0.000 2.265 204 E HA -0.119 4.231 4.350 0.000 0.000 0.196 204 E C 1.506 177.782 176.600 -0.541 0.000 0.996 204 E CA 1.490 57.200 56.400 -1.149 0.000 0.832 204 E CB -0.363 28.720 29.700 -1.028 0.000 0.756 204 E HN 0.831 nan 8.360 nan 0.000 0.491 205 G N -0.421 108.142 108.800 -0.396 0.000 2.402 205 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 205 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 205 G C 0.976 175.471 174.900 -0.675 0.000 1.162 205 G CA 0.620 45.365 45.100 -0.591 0.000 0.777 205 G HN 0.267 nan 8.290 nan 0.000 0.539 206 F N -0.017 119.897 119.950 -0.061 0.000 2.778 206 F HA 0.303 4.831 4.527 0.000 0.000 0.314 206 F C 1.025 176.729 175.800 -0.160 0.000 1.073 206 F CA -0.456 57.531 58.000 -0.022 0.000 1.218 206 F CB -0.050 39.042 39.000 0.154 0.000 1.037 206 F HN -0.240 nan 8.300 nan 0.000 0.594 207 T N 1.179 115.649 114.554 -0.141 0.000 2.799 207 T HA 0.187 4.537 4.350 0.000 0.000 0.296 207 T C 1.379 176.130 174.700 0.086 0.000 0.947 207 T CA 0.695 62.683 62.100 -0.187 0.000 1.141 207 T CB 1.046 69.892 68.868 -0.037 0.000 0.891 207 T HN 0.366 nan 8.240 nan 0.000 0.533 208 T N 1.356 115.966 114.554 0.092 0.000 3.042 208 T HA 0.195 4.545 4.350 0.000 0.000 0.245 208 T C 0.661 175.433 174.700 0.120 0.000 1.029 208 T CA -0.342 61.831 62.100 0.121 0.000 1.120 208 T CB 0.271 69.201 68.868 0.103 0.000 0.917 208 T HN 0.724 nan 8.240 nan 0.000 0.467 209 R N 0.047 120.610 120.500 0.104 0.000 2.664 209 R HA 0.499 4.839 4.340 0.000 0.000 0.260 209 R C -2.002 174.347 176.300 0.081 0.000 1.062 209 R CA -0.939 55.208 56.100 0.079 0.000 0.902 209 R CB 0.629 30.969 30.300 0.067 0.000 1.258 209 R HN 0.191 nan 8.270 nan 0.000 0.465 210 I N 3.481 124.084 120.570 0.056 0.000 2.301 210 I HA 0.100 4.270 4.170 0.000 0.000 0.292 210 I C 1.272 177.417 176.117 0.047 0.000 1.046 210 I CA -0.527 60.808 61.300 0.057 0.000 1.282 210 I CB 1.845 39.866 38.000 0.034 0.000 1.409 210 I HN 0.555 nan 8.210 nan 0.000 0.484 211 V N 5.712 125.660 119.914 0.057 0.000 3.217 211 V HA -0.106 4.014 4.120 0.000 0.000 0.264 211 V C 1.185 177.298 176.094 0.031 0.000 1.135 211 V CA 1.618 63.945 62.300 0.045 0.000 1.142 211 V CB -0.307 31.547 31.823 0.053 0.000 0.754 211 V HN 0.712 nan 8.190 nan 0.000 0.484 212 D N 0.196 120.612 120.400 0.026 0.000 2.358 212 D HA 0.175 4.815 4.640 0.000 0.000 0.224 212 D C 0.306 176.607 176.300 0.000 0.000 1.123 212 D CA 0.611 54.619 54.000 0.014 0.000 0.833 212 D CB 0.776 41.584 40.800 0.014 0.000 0.946 212 D HN 0.527 nan 8.370 nan 0.000 0.505 213 V N -2.795 117.120 119.914 0.001 0.000 3.105 213 V HA 0.593 4.713 4.120 0.000 0.000 0.311 213 V C 0.351 176.443 176.094 -0.003 0.000 1.287 213 V CA -1.079 61.215 62.300 -0.010 0.000 1.066 213 V CB 1.288 33.097 31.823 -0.022 0.000 1.105 213 V HN 0.013 nan 8.190 nan 0.000 0.462 214 S N -1.012 114.684 115.700 -0.007 0.000 2.608 214 S HA 0.235 4.705 4.470 0.000 0.000 0.261 214 S C 0.987 175.589 174.600 0.004 0.000 1.314 214 S CA 0.770 58.970 58.200 -0.001 0.000 0.992 214 S CB 0.856 64.053 63.200 -0.004 0.000 0.935 214 S HN 1.081 nan 8.310 nan 0.000 0.564 215 E N 0.889 121.095 120.200 0.009 0.000 2.051 215 E HA -0.172 4.178 4.350 0.000 0.000 0.192 215 E C 1.589 178.197 176.600 0.013 0.000 0.991 215 E CA 1.129 57.538 56.400 0.015 0.000 0.799 215 E CB -0.093 29.618 29.700 0.019 0.000 0.748 215 E HN 0.610 nan 8.360 nan 0.000 0.449 216 K N 0.321 120.726 120.400 0.009 0.000 2.155 216 K HA -0.102 4.218 4.320 0.000 0.000 0.203 216 K C 2.029 178.631 176.600 0.003 0.000 1.052 216 K CA 0.976 57.268 56.287 0.009 0.000 0.948 216 K CB -0.029 32.475 32.500 0.007 0.000 0.728 216 K HN 0.280 nan 8.250 nan 0.000 0.448 217 E N 0.756 120.954 120.200 -0.004 0.000 2.047 217 E HA -0.135 4.215 4.350 0.000 0.000 0.191 217 E C 2.105 178.698 176.600 -0.011 0.000 0.987 217 E CA 1.219 57.611 56.400 -0.014 0.000 0.799 217 E CB -0.042 29.643 29.700 -0.025 0.000 0.752 217 E HN 0.133 nan 8.360 nan 0.000 0.449 218 S N 0.660 116.357 115.700 -0.006 0.000 2.368 218 S HA -0.244 4.226 4.470 0.000 0.000 0.225 218 S C 2.022 176.612 174.600 -0.016 0.000 1.030 218 S CA 1.459 59.655 58.200 -0.006 0.000 0.999 218 S CB -0.149 63.056 63.200 0.009 0.000 0.844 218 S HN 0.260 nan 8.310 nan 0.000 0.459 219 E N 0.457 120.656 120.200 -0.001 0.000 2.077 219 E HA -0.113 4.237 4.350 0.000 0.000 0.193 219 E C 2.143 178.741 176.600 -0.003 0.000 0.989 219 E CA 1.103 57.505 56.400 0.002 0.000 0.800 219 E CB -0.396 29.317 29.700 0.021 0.000 0.746 219 E HN 0.629 nan 8.360 nan 0.000 0.452 220 A N 1.254 124.080 122.820 0.010 0.000 1.898 220 A HA -0.108 4.212 4.320 0.000 0.000 0.216 220 A C 2.302 179.919 177.584 0.056 0.000 1.181 220 A CA 0.960 53.016 52.037 0.032 0.000 0.620 220 A CB -0.593 18.422 19.000 0.025 0.000 0.819 220 A HN 0.279 nan 8.150 nan 0.000 0.442 221 L N -0.675 120.569 121.223 0.035 0.000 2.093 221 L HA -0.151 4.190 4.340 0.000 0.000 0.208 221 L C 2.539 179.410 176.870 0.002 0.000 1.085 221 L CA 0.933 55.824 54.840 0.086 0.000 0.755 221 L CB -0.552 41.534 42.059 0.045 0.000 0.904 221 L HN 0.367 nan 8.230 nan 0.000 0.435 222 L N -1.066 120.049 121.223 -0.181 0.000 2.056 222 L HA -0.152 4.188 4.340 0.000 0.000 0.207 222 L C 2.730 179.224 176.870 -0.627 0.000 1.078 222 L CA 0.926 55.403 54.840 -0.605 0.000 0.749 222 L CB -0.475 41.162 42.059 -0.703 0.000 0.901 222 L HN 0.173 nan 8.230 nan 0.000 0.433 223 S N -0.077 115.495 115.700 -0.214 0.000 2.383 223 S HA -0.213 4.257 4.470 0.000 0.000 0.229 223 S C 1.755 176.359 174.600 0.007 0.000 1.030 223 S CA 1.520 59.698 58.200 -0.036 0.000 1.002 223 S CB -0.408 62.824 63.200 0.053 0.000 0.829 223 S HN 0.377 nan 8.310 nan 0.000 0.467 224 F N 2.339 122.242 119.950 -0.079 0.000 2.084 224 F HA -0.021 4.506 4.527 0.000 0.000 0.296 224 F C 1.794 177.581 175.800 -0.022 0.000 1.111 224 F CA 1.225 59.199 58.000 -0.043 0.000 1.224 224 F CB -0.574 38.403 39.000 -0.038 0.000 0.991 224 F HN 0.074 nan 8.300 nan 0.000 0.471 225 L N -0.880 120.172 121.223 -0.286 0.000 2.083 225 L HA -0.225 4.115 4.340 0.000 0.000 0.209 225 L C 2.351 179.178 176.870 -0.072 0.000 1.083 225 L CA 0.899 55.583 54.840 -0.261 0.000 0.752 225 L CB -0.819 41.187 42.059 -0.088 0.000 0.899 225 L HN 0.107 nan 8.230 nan 0.000 0.433 226 F N -0.128 119.776 119.950 -0.077 0.000 2.604 226 F HA -0.018 4.509 4.527 0.000 0.000 0.298 226 F C 2.286 178.019 175.800 -0.111 0.000 1.131 226 F CA 0.485 58.449 58.000 -0.060 0.000 1.457 226 F CB -1.094 37.910 39.000 0.006 0.000 1.095 226 F HN 0.021 nan 8.300 nan 0.000 0.574 227 A N -1.394 121.426 122.820 -0.000 0.000 2.014 227 A HA -0.053 4.267 4.320 0.000 0.000 0.210 227 A C 1.957 179.447 177.584 -0.158 0.000 1.188 227 A CA 0.729 52.723 52.037 -0.071 0.000 0.731 227 A CB -0.819 18.150 19.000 -0.051 0.000 0.858 227 A HN 0.358 nan 8.150 nan 0.000 0.464 228 H N 1.381 120.218 119.070 -0.389 0.000 2.321 228 H HA -0.131 4.425 4.556 0.000 0.000 0.300 228 H C 1.662 176.945 175.328 -0.076 0.000 1.087 228 H CA 2.093 57.928 56.048 -0.355 0.000 1.319 228 H CB -0.314 29.046 29.762 -0.670 0.000 1.379 228 H HN 0.481 nan 8.280 nan 0.000 0.501 229 I N -1.635 118.840 120.570 -0.159 0.000 3.010 229 I HA -0.043 4.127 4.170 0.000 0.000 0.271 229 I C 1.631 177.512 176.117 -0.394 0.000 1.293 229 I CA 1.392 62.578 61.300 -0.191 0.000 1.452 229 I CB -0.948 36.931 38.000 -0.202 0.000 1.082 229 I HN 0.094 nan 8.210 nan 0.000 0.484 230 T N 0.215 114.517 114.554 -0.420 0.000 3.081 230 T HA 0.068 4.418 4.350 0.000 0.000 0.250 230 T C 0.802 175.298 174.700 -0.339 0.000 1.100 230 T CA -0.091 61.725 62.100 -0.473 0.000 1.038 230 T CB -0.248 68.425 68.868 -0.325 0.000 0.962 230 T HN 0.373 nan 8.240 nan 0.000 0.516 231 K N 2.495 122.651 120.400 -0.407 0.000 2.453 231 K HA 0.009 4.329 4.320 0.000 0.000 0.280 231 K C -1.820 174.496 176.600 -0.473 0.000 1.045 231 K CA -1.296 54.663 56.287 -0.548 0.000 1.059 231 K CB 0.895 32.752 32.500 -1.072 0.000 0.901 231 K HN -0.062 nan 8.250 nan 0.000 0.475 232 P HA -0.191 nan 4.420 nan 0.000 0.216 232 P C 0.195 177.411 177.300 -0.141 0.000 1.150 232 P CA 1.345 64.348 63.100 -0.161 0.000 0.843 232 P CB 0.211 31.843 31.700 -0.112 0.000 0.787 233 E N -1.419 118.642 120.200 -0.231 0.000 2.219 233 E HA -0.165 4.185 4.350 0.000 0.000 0.198 233 E C 1.277 177.985 176.600 0.181 0.000 0.998 233 E CA 0.988 57.346 56.400 -0.071 0.000 0.818 233 E CB -0.829 28.830 29.700 -0.068 0.000 0.741 233 E HN 0.291 nan 8.360 nan 0.000 0.477 234 F N 0.830 120.819 119.950 0.065 0.000 2.804 234 F HA 0.148 4.675 4.527 0.000 0.000 0.303 234 F C 0.572 176.431 175.800 0.099 0.000 1.154 234 F CA 0.235 58.280 58.000 0.074 0.000 1.401 234 F CB -0.664 38.281 39.000 -0.092 0.000 1.106 234 F HN -0.021 nan 8.300 nan 0.000 0.568 235 Q N -0.926 119.012 119.800 0.230 0.000 2.552 235 Q HA 0.787 5.127 4.340 0.000 0.000 0.289 235 Q C -1.261 174.871 176.000 0.219 0.000 1.097 235 Q CA -1.127 54.813 55.803 0.229 0.000 0.812 235 Q CB 2.914 31.774 28.738 0.204 0.000 1.460 235 Q HN -0.141 nan 8.270 nan 0.000 0.452 236 V N 0.171 120.260 119.914 0.290 0.000 2.925 236 V HA 0.610 4.730 4.120 0.000 0.000 0.311 236 V C -0.942 175.342 176.094 0.315 0.000 1.104 236 V CA -0.869 61.591 62.300 0.266 0.000 0.954 236 V CB 2.149 34.151 31.823 0.299 0.000 1.022 236 V HN 0.718 nan 8.190 nan 0.000 0.427 237 R N 2.521 123.135 120.500 0.191 0.000 2.561 237 R HA 0.415 4.755 4.340 0.000 0.000 0.297 237 R C -1.780 174.547 176.300 0.045 0.000 0.969 237 R CA -0.552 55.637 56.100 0.148 0.000 0.879 237 R CB 1.711 32.046 30.300 0.059 0.000 1.178 237 R HN 0.858 nan 8.270 nan 0.000 0.445 238 W N 6.483 127.624 121.300 -0.265 0.000 2.475 238 W HA 0.373 5.033 4.660 0.000 0.000 0.317 238 W C -0.968 175.228 176.519 -0.539 0.000 1.046 238 W CA -1.086 55.884 57.345 -0.626 0.000 1.215 238 W CB 1.467 30.326 29.460 -1.001 0.000 1.335 238 W HN 0.499 nan 8.180 nan 0.000 0.471 239 R N 5.657 125.567 120.500 -0.984 0.000 2.205 239 R HA 0.154 4.494 4.340 0.000 0.000 0.342 239 R C -0.595 175.197 176.300 -0.846 0.000 1.058 239 R CA -0.369 55.326 56.100 -0.676 0.000 0.904 239 R CB 0.326 30.338 30.300 -0.480 0.000 1.089 239 R HN 0.440 nan 8.270 nan 0.000 0.471 240 W N 2.816 123.944 121.300 -0.288 0.000 2.137 240 W HA 0.093 4.753 4.660 0.000 0.000 0.344 240 W C 0.535 176.994 176.519 -0.100 0.000 1.286 240 W CA 0.130 57.425 57.345 -0.084 0.000 1.240 240 W CB 0.558 30.062 29.460 0.073 0.000 1.141 240 W HN 0.394 nan 8.180 nan 0.000 0.579 241 Q N 2.075 122.080 119.800 0.343 0.000 2.379 241 Q HA 0.335 4.675 4.340 0.000 0.000 0.278 241 Q C -2.450 173.685 176.000 0.226 0.000 1.068 241 Q CA -2.328 53.585 55.803 0.184 0.000 0.816 241 Q CB 2.496 31.297 28.738 0.104 0.000 1.387 241 Q HN -0.006 nan 8.270 nan 0.000 0.413 242 P HA -0.009 nan 4.420 nan 0.000 0.265 242 P C -0.925 176.448 177.300 0.121 0.000 1.193 242 P CA 0.524 63.678 63.100 0.091 0.000 0.765 242 P CB 0.376 32.102 31.700 0.043 0.000 0.823 243 N N -0.655 118.110 118.700 0.108 0.000 2.782 243 N HA -0.160 4.580 4.740 0.000 0.000 0.251 243 N C -0.480 175.148 175.510 0.198 0.000 1.101 243 N CA 1.021 54.145 53.050 0.122 0.000 0.764 243 N CB -1.661 36.884 38.487 0.095 0.000 1.122 243 N HN 0.495 nan 8.380 nan 0.000 0.561 244 D N 0.473 121.057 120.400 0.306 0.000 2.372 244 D HA 0.315 4.956 4.640 0.000 0.000 0.243 244 D C 0.700 177.244 176.300 0.407 0.000 1.121 244 D CA 0.156 54.429 54.000 0.456 0.000 0.898 244 D CB 0.732 42.030 40.800 0.830 0.000 1.202 244 D HN 0.043 nan 8.370 nan 0.000 0.428 245 I N 1.344 122.107 120.570 0.322 0.000 2.474 245 I HA 0.515 4.685 4.170 0.000 0.000 0.294 245 I C -0.173 176.045 176.117 0.168 0.000 1.005 245 I CA -0.906 60.536 61.300 0.236 0.000 1.113 245 I CB 1.176 39.256 38.000 0.132 0.000 1.289 245 I HN 0.288 nan 8.210 nan 0.000 0.436 246 A N 7.711 130.654 122.820 0.205 0.000 2.355 246 A HA 0.885 5.205 4.320 0.000 0.000 0.317 246 A C -0.843 176.743 177.584 0.003 0.000 1.094 246 A CA -0.473 51.555 52.037 -0.014 0.000 0.764 246 A CB 1.278 20.439 19.000 0.269 0.000 1.230 246 A HN 0.588 nan 8.150 nan 0.000 0.448 247 I N 2.085 122.518 120.570 -0.229 0.000 2.499 247 I HA 0.529 4.699 4.170 0.000 0.000 0.288 247 I C -0.964 175.047 176.117 -0.177 0.000 1.048 247 I CA -0.298 60.873 61.300 -0.216 0.000 1.062 247 I CB 1.704 39.549 38.000 -0.259 0.000 1.238 247 I HN 0.963 nan 8.210 nan 0.000 0.426 248 W N 5.039 126.149 121.300 -0.316 0.000 3.031 248 W HA 0.563 5.223 4.660 0.000 0.000 0.337 248 W C -1.234 175.217 176.519 -0.112 0.000 1.187 248 W CA -0.927 56.264 57.345 -0.256 0.000 1.166 248 W CB 0.638 29.971 29.460 -0.213 0.000 1.437 248 W HN 0.278 nan 8.180 nan 0.000 0.551 249 D N 1.907 122.425 120.400 0.197 0.000 2.422 249 D HA 0.040 4.680 4.640 0.000 0.000 0.227 249 D C 0.385 176.874 176.300 0.314 0.000 1.190 249 D CA 0.082 54.156 54.000 0.123 0.000 0.905 249 D CB 0.440 41.299 40.800 0.098 0.000 1.034 249 D HN 0.616 nan 8.370 nan 0.000 0.507 250 N N 2.699 121.547 118.700 0.246 0.000 2.571 250 N HA -0.104 4.636 4.740 0.000 0.000 0.189 250 N C 1.457 177.143 175.510 0.294 0.000 1.154 250 N CA 0.488 53.783 53.050 0.410 0.000 0.907 250 N CB 0.144 38.791 38.487 0.267 0.000 0.977 250 N HN 0.404 nan 8.380 nan 0.000 0.449 251 R N -0.252 120.317 120.500 0.115 0.000 2.317 251 R HA 0.091 4.431 4.340 0.000 0.000 0.208 251 R C 0.329 176.642 176.300 0.022 0.000 0.914 251 R CA 0.827 56.930 56.100 0.006 0.000 1.060 251 R CB 0.085 30.199 30.300 -0.309 0.000 1.015 251 R HN 0.210 nan 8.270 nan 0.000 0.498 252 V N -2.098 117.900 119.914 0.140 0.000 3.293 252 V HA 0.304 4.424 4.120 0.000 0.000 0.381 252 V C -0.399 175.823 176.094 0.214 0.000 1.465 252 V CA -0.046 62.345 62.300 0.151 0.000 1.331 252 V CB 0.067 31.944 31.823 0.090 0.000 1.160 252 V HN 0.307 nan 8.190 nan 0.000 0.565 253 T N -2.662 112.070 114.554 0.297 0.000 2.841 253 T HA 0.793 5.143 4.350 0.000 0.000 0.296 253 T C -0.984 173.906 174.700 0.317 0.000 1.166 253 T CA -0.516 61.773 62.100 0.315 0.000 1.007 253 T CB 2.956 72.068 68.868 0.406 0.000 1.253 253 T HN 0.387 nan 8.240 nan 0.000 0.511 254 Q N 0.114 120.076 119.800 0.270 0.000 2.495 254 Q HA 0.563 4.903 4.340 0.000 0.000 0.287 254 Q C -1.112 174.998 176.000 0.184 0.000 1.078 254 Q CA -1.128 54.775 55.803 0.167 0.000 0.793 254 Q CB 2.324 31.172 28.738 0.182 0.000 1.459 254 Q HN 0.940 nan 8.270 nan 0.000 0.422 255 H N -1.015 117.951 119.070 -0.174 0.000 3.008 255 H HA 0.529 5.085 4.556 0.000 0.000 0.354 255 H C -1.946 173.016 175.328 -0.609 0.000 1.252 255 H CA -0.725 55.010 56.048 -0.522 0.000 1.117 255 H CB 1.539 30.449 29.762 -1.421 0.000 1.857 255 H HN 0.719 nan 8.280 nan 0.000 0.547 256 Y N 0.727 120.523 120.300 -0.840 0.000 2.433 256 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 256 Y C -1.738 173.839 175.900 -0.539 0.000 1.026 256 Y CA -0.514 57.033 58.100 -0.921 0.000 1.037 256 Y CB 2.005 39.300 38.460 -1.941 0.000 1.245 256 Y HN 1.009 nan 8.280 nan 0.000 0.443 257 A N 5.275 127.897 122.820 -0.330 0.000 2.310 257 A HA 0.475 4.795 4.320 0.000 0.000 0.304 257 A C -0.950 176.570 177.584 -0.107 0.000 1.231 257 A CA -0.883 51.103 52.037 -0.086 0.000 0.799 257 A CB 0.140 19.132 19.000 -0.014 0.000 1.162 257 A HN 0.768 nan 8.150 nan 0.000 0.486 258 N N 1.373 120.131 118.700 0.097 0.000 2.356 258 N HA 0.243 4.983 4.740 0.000 0.000 0.252 258 N C 0.172 175.693 175.510 0.019 0.000 1.241 258 N CA 0.826 53.944 53.050 0.113 0.000 0.861 258 N CB 0.907 39.496 38.487 0.171 0.000 1.075 258 N HN 0.725 nan 8.380 nan 0.000 0.461 259 A N 2.168 124.927 122.820 -0.101 0.000 2.801 259 A HA 0.271 4.592 4.320 0.000 0.000 0.344 259 A C -0.373 177.057 177.584 -0.257 0.000 1.322 259 A CA -0.598 51.270 52.037 -0.282 0.000 0.913 259 A CB -0.242 18.600 19.000 -0.264 0.000 1.140 259 A HN 0.639 nan 8.150 nan 0.000 0.487 260 D N -0.546 119.703 120.400 -0.251 0.000 2.996 260 D HA 0.051 4.691 4.640 0.000 0.000 0.343 260 D C -0.285 176.007 176.300 -0.014 0.000 1.574 260 D CA -0.033 53.906 54.000 -0.102 0.000 0.773 260 D CB -1.079 39.723 40.800 0.003 0.000 1.241 260 D HN 0.501 nan 8.370 nan 0.000 0.469 261 Y N -2.267 118.031 120.300 -0.004 0.000 2.476 261 Y HA 0.431 4.981 4.550 0.000 0.000 0.261 261 Y C 0.096 175.995 175.900 -0.002 0.000 1.077 261 Y CA -0.911 57.189 58.100 -0.001 0.000 1.240 261 Y CB 0.090 38.550 38.460 0.001 0.000 1.317 261 Y HN -0.136 nan 8.280 nan 0.000 0.540 262 L N 5.164 126.338 121.223 -0.082 0.000 2.485 262 L HA 0.152 4.492 4.340 0.000 0.000 0.275 262 L C -1.205 175.680 176.870 0.025 0.000 1.207 262 L CA -1.765 53.072 54.840 -0.005 0.000 0.855 262 L CB 0.171 42.167 42.059 -0.105 0.000 1.114 262 L HN 0.225 nan 8.230 nan 0.000 0.485 263 P HA 0.047 nan 4.420 nan 0.000 0.257 263 P C 0.012 177.378 177.300 0.111 0.000 1.325 263 P CA -0.100 63.042 63.100 0.069 0.000 0.850 263 P CB 0.533 32.258 31.700 0.043 0.000 1.324 264 Q N 0.593 120.476 119.800 0.139 0.000 2.524 264 Q HA 0.340 4.680 4.340 0.000 0.000 0.246 264 Q C 0.811 176.914 176.000 0.172 0.000 1.063 264 Q CA 0.156 56.034 55.803 0.126 0.000 0.945 264 Q CB 0.359 29.161 28.738 0.107 0.000 1.292 264 Q HN 0.169 nan 8.270 nan 0.000 0.518 265 R N 1.151 121.706 120.500 0.092 0.000 2.573 265 R HA 0.622 4.962 4.340 0.000 0.000 0.272 265 R C -0.557 175.705 176.300 -0.064 0.000 1.009 265 R CA -0.448 55.708 56.100 0.093 0.000 1.059 265 R CB 0.956 31.302 30.300 0.077 0.000 1.112 265 R HN 0.769 nan 8.270 nan 0.000 0.517 266 R N 1.302 121.736 120.500 -0.110 0.000 2.515 266 R HA 0.500 4.840 4.340 0.000 0.000 0.278 266 R C -1.639 174.543 176.300 -0.197 0.000 1.107 266 R CA -0.463 55.461 56.100 -0.293 0.000 0.945 266 R CB 1.423 31.297 30.300 -0.711 0.000 1.219 266 R HN 0.648 nan 8.270 nan 0.000 0.434 267 I N 5.556 126.002 120.570 -0.207 0.000 2.389 267 I HA 0.427 4.597 4.170 0.000 0.000 0.288 267 I C -0.529 175.423 176.117 -0.275 0.000 0.999 267 I CA -0.837 60.348 61.300 -0.191 0.000 1.129 267 I CB 1.846 39.752 38.000 -0.157 0.000 1.288 267 I HN 0.404 nan 8.210 nan 0.000 0.444 268 M N 5.138 124.597 119.600 -0.236 0.000 2.395 268 M HA 0.453 4.933 4.480 0.000 0.000 0.307 268 M C -0.922 175.343 176.300 -0.059 0.000 1.091 268 M CA -0.663 54.498 55.300 -0.232 0.000 0.919 268 M CB 1.792 34.251 32.600 -0.235 0.000 1.662 268 M HN 0.387 nan 8.290 nan 0.000 0.440 269 H N 1.782 120.823 119.070 -0.048 0.000 2.458 269 H HA 0.585 5.141 4.556 0.000 0.000 0.330 269 H C -0.614 174.730 175.328 0.028 0.000 1.111 269 H CA -0.269 55.776 56.048 -0.005 0.000 1.245 269 H CB 1.662 31.430 29.762 0.011 0.000 1.456 269 H HN 0.493 nan 8.280 nan 0.000 0.488 270 R N 1.370 121.972 120.500 0.170 0.000 2.561 270 R HA 0.688 5.028 4.340 0.000 0.000 0.297 270 R C -1.272 175.081 176.300 0.089 0.000 0.969 270 R CA -0.885 55.294 56.100 0.132 0.000 0.879 270 R CB 1.405 31.802 30.300 0.162 0.000 1.178 270 R HN 0.718 nan 8.270 nan 0.000 0.445 271 A N 2.499 125.340 122.820 0.036 0.000 2.304 271 A HA 0.542 4.862 4.320 0.000 0.000 0.323 271 A C -0.832 176.730 177.584 -0.035 0.000 1.195 271 A CA -0.491 51.554 52.037 0.013 0.000 0.826 271 A CB 1.515 20.511 19.000 -0.007 0.000 1.184 271 A HN 0.661 nan 8.150 nan 0.000 0.496 272 T N 3.050 117.619 114.554 0.024 0.000 2.786 272 T HA 0.527 4.877 4.350 0.000 0.000 0.283 272 T C -0.326 174.386 174.700 0.018 0.000 0.992 272 T CA 0.060 62.172 62.100 0.020 0.000 0.954 272 T CB 0.482 69.449 68.868 0.165 0.000 0.934 272 T HN 0.442 nan 8.240 nan 0.000 0.440 273 I N 3.559 124.096 120.570 -0.054 0.000 2.321 273 I HA 0.321 4.491 4.170 0.000 0.000 0.291 273 I C 0.187 176.302 176.117 -0.003 0.000 0.998 273 I CA -0.865 60.427 61.300 -0.013 0.000 1.227 273 I CB 1.144 39.116 38.000 -0.047 0.000 1.368 273 I HN 0.390 nan 8.210 nan 0.000 0.466 274 L N 5.460 126.705 121.223 0.036 0.000 2.485 274 L HA 0.244 4.584 4.340 0.000 0.000 0.275 274 L C 1.002 177.879 176.870 0.012 0.000 1.207 274 L CA 0.216 55.067 54.840 0.019 0.000 0.855 274 L CB 0.339 42.428 42.059 0.049 0.000 1.114 274 L HN 0.757 nan 8.230 nan 0.000 0.485 275 G N 1.160 109.952 108.800 -0.014 0.000 2.887 275 G HA2 0.466 4.426 3.960 0.000 0.000 0.277 275 G HA3 0.466 4.426 3.960 0.000 0.000 0.277 275 G C -1.054 173.845 174.900 -0.001 0.000 1.346 275 G CA -0.474 44.618 45.100 -0.012 0.000 1.058 275 G HN 0.645 nan 8.290 nan 0.000 0.535 276 D N -1.222 119.180 120.400 0.003 0.000 2.560 276 D HA 0.272 4.912 4.640 0.000 0.000 0.277 276 D C -0.201 176.115 176.300 0.028 0.000 1.194 276 D CA -0.747 53.269 54.000 0.026 0.000 1.092 276 D CB 0.619 41.450 40.800 0.053 0.000 1.169 276 D HN 0.339 nan 8.370 nan 0.000 0.607 277 K N 0.629 121.071 120.400 0.069 0.000 2.276 277 K HA 0.276 4.596 4.320 0.000 0.000 0.285 277 K C -2.233 174.450 176.600 0.138 0.000 1.062 277 K CA -1.642 54.705 56.287 0.100 0.000 0.918 277 K CB 0.562 33.123 32.500 0.102 0.000 1.055 277 K HN 0.254 nan 8.250 nan 0.000 0.477 278 P HA 0.040 nan 4.420 nan 0.000 0.268 278 P C -1.008 176.352 177.300 0.101 0.000 1.205 278 P CA 0.079 63.108 63.100 -0.118 0.000 0.771 278 P CB 0.205 31.702 31.700 -0.339 0.000 0.858 279 F N 0.922 120.830 119.950 -0.070 0.000 2.692 279 F HA 0.722 5.249 4.527 0.000 0.000 0.320 279 F C -1.703 174.129 175.800 0.053 0.000 1.123 279 F CA -1.591 56.415 58.000 0.009 0.000 0.961 279 F CB 1.212 40.206 39.000 -0.011 0.000 1.383 279 F HN 0.236 nan 8.300 nan 0.000 0.483 280 Y N 0.693 121.110 120.300 0.195 0.000 2.462 280 Y HA 0.865 5.415 4.550 0.000 0.000 0.346 280 Y C -0.572 175.469 175.900 0.235 0.000 0.976 280 Y CA -0.516 57.633 58.100 0.082 0.000 1.044 280 Y CB 1.434 39.931 38.460 0.061 0.000 1.230 280 Y HN 1.216 nan 8.280 nan 0.000 0.455 281 R N 2.070 122.052 120.500 -0.863 0.000 2.781 281 R HA 0.967 5.307 4.340 0.000 0.000 0.269 281 R C -1.548 174.213 176.300 -0.898 0.000 1.025 281 R CA -0.474 55.272 56.100 -0.591 0.000 0.914 281 R CB 0.816 31.066 30.300 -0.083 0.000 1.236 281 R HN 1.309 nan 8.270 nan 0.000 0.465 282 A N 0.000 122.566 122.820 -0.424 0.000 2.254 282 A HA 0.000 4.320 4.320 0.000 0.000 0.244 282 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 282 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486