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 3lcf_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATNLRGVMAA LLTPFDQQQA LDKASLRRLV QFNIQQGIDG LYVGGSTGEA DATA SEQUENCE FVQSLSEREQ VLEIVAEEAK GKIKLIAHVG CVSTAESQQL AASAKRYGFD DATA SEQUENCE AVSAVTPFYY PFSFEEHCDH YRAIIDSADG LPMVVYNIPA LSGVKLTLDQ DATA SEQUENCE INTLVTLPGV GALKQTSGDL YQMEQIRREH PDLVLYNGYD EIFASGLLAG DATA SEQUENCE ADGGIGSTYN IMGWRYQGIV KALKEGDIQT AQKLQTECNK VIDLLIKTGI DATA SEQUENCE FRGLKTVLHY MDVVSVPLCR KPFGPVDEKY LPELKALAQQ LMQER 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 T N -1.327 113.242 114.554 0.026 0.000 3.251 3 T HA 0.452 4.802 4.350 -0.000 0.000 0.259 3 T C 0.125 174.843 174.700 0.029 0.000 0.998 3 T CA 0.472 62.587 62.100 0.025 0.000 0.905 3 T CB -1.390 67.489 68.868 0.019 0.000 1.067 3 T HN 1.310 nan 8.240 nan 0.000 0.569 4 N N -0.270 118.452 118.700 0.036 0.000 2.972 4 N HA 0.432 5.172 4.740 -0.000 0.000 0.262 4 N C -0.099 175.450 175.510 0.064 0.000 1.478 4 N CA -1.263 51.811 53.050 0.041 0.000 0.841 4 N CB 0.597 39.100 38.487 0.027 0.000 1.512 4 N HN 0.000 nan 8.380 nan 0.000 0.548 5 L N -0.887 120.382 121.223 0.076 0.000 2.628 5 L HA 0.346 4.686 4.340 -0.000 0.000 0.229 5 L C 0.315 177.284 176.870 0.166 0.000 1.137 5 L CA -0.269 54.656 54.840 0.143 0.000 0.909 5 L CB -0.303 41.867 42.059 0.186 0.000 1.137 5 L HN 0.281 nan 8.230 nan 0.000 0.470 6 R N 0.826 121.367 120.500 0.068 0.000 2.543 6 R HA 0.508 4.848 4.340 -0.000 0.000 0.277 6 R C 0.415 176.798 176.300 0.138 0.000 1.074 6 R CA 0.524 56.648 56.100 0.039 0.000 1.076 6 R CB 0.597 30.895 30.300 -0.004 0.000 0.993 6 R HN 0.192 nan 8.270 nan 0.000 0.459 7 G N 0.181 109.101 108.800 0.200 0.000 2.362 7 G HA2 0.059 4.019 3.960 -0.000 0.000 0.288 7 G HA3 0.059 4.019 3.960 -0.000 0.000 0.288 7 G C -1.699 173.376 174.900 0.291 0.000 1.305 7 G CA -1.013 44.216 45.100 0.215 0.000 0.910 7 G HN 0.377 nan 8.290 nan 0.000 0.518 8 V N 2.015 122.058 119.914 0.216 0.000 2.328 8 V HA 0.633 4.753 4.120 -0.000 0.000 0.278 8 V C 0.108 176.316 176.094 0.191 0.000 1.021 8 V CA -0.348 62.076 62.300 0.205 0.000 0.838 8 V CB 1.048 32.896 31.823 0.042 0.000 0.999 8 V HN 0.625 nan 8.190 nan 0.000 0.447 9 M N 4.213 123.938 119.600 0.209 0.000 2.243 9 M HA 0.647 5.127 4.480 -0.000 0.000 0.324 9 M C -0.058 176.251 176.300 0.014 0.000 1.031 9 M CA -0.529 54.818 55.300 0.079 0.000 0.949 9 M CB 1.733 34.292 32.600 -0.069 0.000 1.615 9 M HN 0.560 nan 8.290 nan 0.000 0.430 10 A N 2.625 125.475 122.820 0.050 0.000 2.401 10 A HA 0.688 5.008 4.320 -0.000 0.000 0.259 10 A C 0.391 177.884 177.584 -0.150 0.000 1.103 10 A CA -0.454 51.534 52.037 -0.083 0.000 0.789 10 A CB 0.253 19.280 19.000 0.045 0.000 1.035 10 A HN 0.956 nan 8.150 nan 0.000 0.491 11 A N 2.675 125.338 122.820 -0.263 0.000 2.376 11 A HA 0.489 4.809 4.320 -0.000 0.000 0.298 11 A C 0.014 177.531 177.584 -0.111 0.000 1.271 11 A CA -0.365 51.587 52.037 -0.141 0.000 0.926 11 A CB -0.411 18.468 19.000 -0.201 0.000 1.141 11 A HN 1.054 nan 8.150 nan 0.000 0.539 12 L N 3.322 124.502 121.223 -0.072 0.000 2.453 12 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 12 L C -0.046 176.729 176.870 -0.157 0.000 1.182 12 L CA 0.515 55.303 54.840 -0.087 0.000 0.858 12 L CB 0.257 42.280 42.059 -0.060 0.000 1.120 12 L HN 0.625 nan 8.230 nan 0.000 0.474 13 L N 3.681 124.804 121.223 -0.166 0.000 2.421 13 L HA 0.428 4.768 4.340 -0.000 0.000 0.263 13 L C 0.288 176.994 176.870 -0.274 0.000 1.122 13 L CA -0.418 54.272 54.840 -0.250 0.000 0.804 13 L CB 1.071 43.010 42.059 -0.200 0.000 1.150 13 L HN 0.542 nan 8.230 nan 0.000 0.457 14 T N 2.104 116.420 114.554 -0.396 0.000 2.874 14 T HA 0.334 4.683 4.350 -0.000 0.000 0.321 14 T C -2.484 171.705 174.700 -0.852 0.000 1.075 14 T CA -1.221 60.553 62.100 -0.543 0.000 0.966 14 T CB 1.130 69.654 68.868 -0.573 0.000 1.001 14 T HN 0.226 nan 8.240 nan 0.000 0.476 15 P HA 0.360 nan 4.420 nan 0.000 0.271 15 P C -0.851 176.152 177.300 -0.495 0.000 1.216 15 P CA -0.244 62.595 63.100 -0.435 0.000 0.771 15 P CB 0.358 31.930 31.700 -0.212 0.000 0.864 16 F N 1.177 121.105 119.950 -0.036 0.000 2.598 16 F HA 0.386 4.913 4.527 -0.000 0.000 0.327 16 F C 0.861 176.644 175.800 -0.028 0.000 1.057 16 F CA -0.694 57.290 58.000 -0.026 0.000 0.957 16 F CB 0.779 39.769 39.000 -0.017 0.000 1.278 16 F HN 0.264 nan 8.300 nan 0.000 0.484 17 D N -0.659 119.861 120.400 0.200 0.000 2.539 17 D HA 0.154 4.794 4.640 -0.000 0.000 0.276 17 D C 0.679 177.019 176.300 0.068 0.000 1.206 17 D CA -0.395 53.659 54.000 0.090 0.000 1.081 17 D CB 0.332 41.168 40.800 0.061 0.000 1.142 17 D HN 0.297 nan 8.370 nan 0.000 0.595 18 Q N -1.164 118.654 119.800 0.030 0.000 2.297 18 Q HA -0.111 4.229 4.340 -0.000 0.000 0.208 18 Q C 1.170 177.174 176.000 0.007 0.000 0.981 18 Q CA 1.164 56.975 55.803 0.014 0.000 0.876 18 Q CB -0.100 28.641 28.738 0.004 0.000 0.921 18 Q HN 0.508 nan 8.270 nan 0.000 0.446 19 Q N -0.055 119.750 119.800 0.008 0.000 2.320 19 Q HA 0.058 4.398 4.340 -0.000 0.000 0.201 19 Q C 0.108 176.084 176.000 -0.040 0.000 0.910 19 Q CA 0.041 55.838 55.803 -0.010 0.000 0.946 19 Q CB 0.470 29.206 28.738 -0.004 0.000 1.062 19 Q HN 0.368 nan 8.270 nan 0.000 0.503 20 Q N -1.697 118.077 119.800 -0.043 0.000 2.460 20 Q HA -0.185 4.155 4.340 -0.000 0.000 0.248 20 Q C -0.257 175.606 176.000 -0.227 0.000 0.847 20 Q CA 0.861 56.552 55.803 -0.187 0.000 1.214 20 Q CB -2.056 26.533 28.738 -0.248 0.000 1.523 20 Q HN 0.381 nan 8.270 nan 0.000 0.602 21 A N 0.658 123.478 122.820 -0.001 0.000 2.295 21 A HA 0.627 4.946 4.320 -0.000 0.000 0.318 21 A C 0.087 177.834 177.584 0.271 0.000 1.134 21 A CA -0.558 51.524 52.037 0.076 0.000 0.827 21 A CB 0.708 19.736 19.000 0.046 0.000 1.136 21 A HN 0.266 nan 8.150 nan 0.000 0.493 22 L N 0.984 122.379 121.223 0.287 0.000 2.578 22 L HA 0.106 4.446 4.340 -0.000 0.000 0.279 22 L C -0.087 176.849 176.870 0.110 0.000 1.227 22 L CA 0.589 55.571 54.840 0.236 0.000 0.900 22 L CB 0.171 42.305 42.059 0.125 0.000 1.144 22 L HN 0.646 nan 8.230 nan 0.000 0.496 23 D N 4.189 124.618 120.400 0.047 0.000 2.499 23 D HA 0.137 4.776 4.640 -0.000 0.000 0.225 23 D C 0.838 177.125 176.300 -0.021 0.000 1.124 23 D CA -0.191 53.816 54.000 0.013 0.000 0.938 23 D CB 0.546 41.346 40.800 -0.000 0.000 1.014 23 D HN 0.634 nan 8.370 nan 0.000 0.517 24 K N 1.657 122.051 120.400 -0.011 0.000 2.044 24 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 24 K C 1.874 178.458 176.600 -0.026 0.000 1.049 24 K CA 1.577 57.851 56.287 -0.022 0.000 0.927 24 K CB -0.024 32.467 32.500 -0.014 0.000 0.713 24 K HN 0.401 nan 8.250 nan 0.000 0.443 25 A N 1.147 123.956 122.820 -0.018 0.000 1.908 25 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 25 A C 2.263 179.832 177.584 -0.025 0.000 1.181 25 A CA 2.016 54.042 52.037 -0.018 0.000 0.627 25 A CB -0.550 18.444 19.000 -0.011 0.000 0.818 25 A HN 0.204 nan 8.150 nan 0.000 0.445 26 S N -0.736 114.945 115.700 -0.033 0.000 2.387 26 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 26 S C 1.839 176.406 174.600 -0.056 0.000 1.026 26 S CA 1.197 59.369 58.200 -0.046 0.000 0.972 26 S CB -0.375 62.792 63.200 -0.054 0.000 0.814 26 S HN 0.497 nan 8.310 nan 0.000 0.477 27 L N 2.457 123.641 121.223 -0.066 0.000 2.012 27 L HA -0.070 4.269 4.340 -0.000 0.000 0.210 27 L C 2.198 179.044 176.870 -0.040 0.000 1.073 27 L CA 1.765 56.562 54.840 -0.071 0.000 0.748 27 L CB -0.551 41.459 42.059 -0.081 0.000 0.891 27 L HN 0.132 nan 8.230 nan 0.000 0.431 28 R N -0.805 119.676 120.500 -0.031 0.000 2.091 28 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 28 R C 2.405 178.706 176.300 0.002 0.000 1.136 28 R CA 1.682 57.772 56.100 -0.018 0.000 0.959 28 R CB -0.468 29.821 30.300 -0.018 0.000 0.856 28 R HN 0.400 nan 8.270 nan 0.000 0.437 29 R N 0.445 120.944 120.500 -0.001 0.000 2.081 29 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 29 R C 2.311 178.646 176.300 0.059 0.000 1.131 29 R CA 1.139 57.249 56.100 0.016 0.000 0.960 29 R CB -0.411 29.878 30.300 -0.019 0.000 0.856 29 R HN 0.110 nan 8.270 nan 0.000 0.436 30 L N 0.613 121.858 121.223 0.036 0.000 2.056 30 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 30 L C 2.043 178.991 176.870 0.130 0.000 1.078 30 L CA 1.499 56.394 54.840 0.092 0.000 0.749 30 L CB -0.315 41.757 42.059 0.022 0.000 0.901 30 L HN -0.097 nan 8.230 nan 0.000 0.433 31 V N -0.441 119.510 119.914 0.061 0.000 2.295 31 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 31 V C 2.659 178.791 176.094 0.063 0.000 1.049 31 V CA 1.706 64.032 62.300 0.044 0.000 1.024 31 V CB -0.672 31.154 31.823 0.005 0.000 0.648 31 V HN 0.504 nan 8.190 nan 0.000 0.447 32 Q N -1.111 118.733 119.800 0.074 0.000 2.119 32 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 32 Q C 2.071 178.150 176.000 0.131 0.000 0.972 32 Q CA 1.544 57.393 55.803 0.077 0.000 0.847 32 Q CB -0.590 28.189 28.738 0.068 0.000 0.903 32 Q HN 0.651 nan 8.270 nan 0.000 0.433 33 F N 2.366 122.326 119.950 0.017 0.000 2.134 33 F HA -0.152 4.374 4.527 -0.000 0.000 0.299 33 F C 1.817 177.655 175.800 0.063 0.000 1.097 33 F CA 1.154 59.178 58.000 0.039 0.000 1.264 33 F CB -0.267 38.759 39.000 0.044 0.000 1.001 33 F HN 0.096 nan 8.300 nan 0.000 0.479 34 N N 0.724 119.446 118.700 0.037 0.000 2.166 34 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 34 N C 2.134 177.614 175.510 -0.050 0.000 1.019 34 N CA 1.764 54.789 53.050 -0.042 0.000 0.856 34 N CB -0.299 38.212 38.487 0.039 0.000 0.993 34 N HN 0.356 nan 8.380 nan 0.000 0.426 35 I N 1.367 121.926 120.570 -0.018 0.000 2.226 35 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 35 I C 2.658 178.753 176.117 -0.037 0.000 1.100 35 I CA 1.030 62.320 61.300 -0.017 0.000 1.374 35 I CB -0.266 37.731 38.000 -0.005 0.000 1.057 35 I HN 0.203 nan 8.210 nan 0.000 0.413 36 Q N 0.883 120.647 119.800 -0.059 0.000 2.226 36 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 36 Q C 1.992 177.919 176.000 -0.121 0.000 0.975 36 Q CA 1.371 57.127 55.803 -0.078 0.000 0.866 36 Q CB 0.037 28.739 28.738 -0.061 0.000 0.915 36 Q HN 0.564 nan 8.270 nan 0.000 0.440 37 Q N -1.034 118.669 119.800 -0.161 0.000 2.472 37 Q HA 0.043 4.383 4.340 -0.000 0.000 0.208 37 Q C 0.678 176.688 176.000 0.015 0.000 0.958 37 Q CA 0.500 56.259 55.803 -0.074 0.000 0.932 37 Q CB 0.421 29.136 28.738 -0.039 0.000 1.007 37 Q HN 0.625 nan 8.270 nan 0.000 0.508 38 G N 1.507 110.301 108.800 -0.009 0.000 2.137 38 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.237 38 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.237 38 G C -0.030 174.887 174.900 0.029 0.000 1.002 38 G CA -0.143 44.966 45.100 0.014 0.000 0.702 38 G HN 0.299 nan 8.290 nan 0.000 0.515 39 I N 0.561 121.145 120.570 0.024 0.000 2.836 39 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 39 I C 1.204 177.346 176.117 0.041 0.000 1.174 39 I CA -0.075 61.247 61.300 0.038 0.000 1.405 39 I CB 0.641 38.667 38.000 0.043 0.000 1.385 39 I HN 0.131 nan 8.210 nan 0.000 0.594 40 D N 4.159 124.595 120.400 0.060 0.000 2.289 40 D HA 0.201 4.841 4.640 -0.000 0.000 0.207 40 D C 0.533 176.868 176.300 0.058 0.000 0.966 40 D CA 0.971 55.009 54.000 0.064 0.000 0.868 40 D CB 0.327 41.181 40.800 0.091 0.000 0.943 40 D HN 0.666 nan 8.370 nan 0.000 0.514 41 G N -0.632 108.202 108.800 0.056 0.000 2.430 41 G HA2 0.499 4.459 3.960 -0.000 0.000 0.300 41 G HA3 0.499 4.459 3.960 -0.000 0.000 0.300 41 G C -1.996 172.927 174.900 0.039 0.000 1.330 41 G CA -0.811 44.315 45.100 0.042 0.000 0.813 41 G HN 0.023 nan 8.290 nan 0.000 0.487 42 L N -0.083 121.162 121.223 0.037 0.000 2.381 42 L HA 0.517 4.857 4.340 -0.000 0.000 0.268 42 L C -1.453 175.470 176.870 0.089 0.000 0.997 42 L CA -0.980 53.886 54.840 0.044 0.000 0.818 42 L CB 2.640 44.717 42.059 0.028 0.000 1.310 42 L HN 0.630 nan 8.230 nan 0.000 0.416 43 Y N 3.098 123.342 120.300 -0.094 0.000 2.369 43 Y HA 0.578 5.128 4.550 -0.000 0.000 0.337 43 Y C -0.709 175.146 175.900 -0.075 0.000 0.961 43 Y CA -0.627 57.404 58.100 -0.114 0.000 1.186 43 Y CB 1.165 39.475 38.460 -0.251 0.000 1.139 43 Y HN 0.208 nan 8.280 nan 0.000 0.494 44 V N 5.146 124.930 119.914 -0.217 0.000 2.513 44 V HA 0.615 4.735 4.120 -0.000 0.000 0.299 44 V C 0.689 176.626 176.094 -0.261 0.000 1.035 44 V CA -0.226 61.977 62.300 -0.162 0.000 0.889 44 V CB 1.185 33.016 31.823 0.014 0.000 0.988 44 V HN 1.013 nan 8.190 nan 0.000 0.440 45 G N 2.957 111.645 108.800 -0.187 0.000 2.136 45 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.242 45 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.242 45 G C 0.435 175.275 174.900 -0.101 0.000 0.989 45 G CA 0.133 45.142 45.100 -0.152 0.000 0.682 45 G HN 1.335 nan 8.290 nan 0.000 0.522 46 G N -0.571 108.117 108.800 -0.187 0.000 2.606 46 G HA2 0.594 4.554 3.960 -0.000 0.000 0.262 46 G HA3 0.594 4.554 3.960 -0.000 0.000 0.262 46 G C 1.315 176.117 174.900 -0.162 0.000 1.394 46 G CA 0.958 45.905 45.100 -0.254 0.000 1.044 46 G HN 0.649 nan 8.290 nan 0.000 0.553 47 S N -0.526 115.204 115.700 0.050 0.000 2.372 47 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 47 S C 2.449 176.992 174.600 -0.095 0.000 1.044 47 S CA 2.142 60.454 58.200 0.187 0.000 1.050 47 S CB -0.638 62.775 63.200 0.354 0.000 0.901 47 S HN 0.603 nan 8.310 nan 0.000 0.447 48 T N 1.222 115.629 114.554 -0.245 0.000 2.881 48 T HA -0.017 4.333 4.350 -0.000 0.000 0.270 48 T C 1.726 176.007 174.700 -0.698 0.000 1.068 48 T CA 1.209 62.858 62.100 -0.752 0.000 1.131 48 T CB -0.470 68.194 68.868 -0.341 0.000 0.871 48 T HN 0.568 nan 8.240 nan 0.000 0.479 49 G N 0.447 109.019 108.800 -0.379 0.000 3.088 49 G HA2 0.150 4.110 3.960 -0.000 0.000 0.212 49 G HA3 0.150 4.110 3.960 -0.000 0.000 0.212 49 G C 0.185 174.955 174.900 -0.216 0.000 1.173 49 G CA -0.243 44.680 45.100 -0.295 0.000 0.779 49 G HN 0.564 nan 8.290 nan 0.000 0.540 50 E N -1.417 118.651 120.200 -0.220 0.000 2.586 50 E HA -0.308 4.041 4.350 -0.000 0.000 0.259 50 E C 1.734 178.364 176.600 0.050 0.000 1.107 50 E CA 0.061 56.484 56.400 0.038 0.000 0.754 50 E CB -1.377 28.442 29.700 0.199 0.000 1.335 50 E HN 0.523 nan 8.360 nan 0.000 0.411 51 A N -0.202 122.533 122.820 -0.142 0.000 1.978 51 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 51 A C 1.454 178.897 177.584 -0.235 0.000 1.170 51 A CA 1.410 53.296 52.037 -0.251 0.000 0.636 51 A CB -0.369 18.364 19.000 -0.444 0.000 0.810 51 A HN 0.310 nan 8.150 nan 0.000 0.448 52 F N -0.557 119.502 119.950 0.183 0.000 2.802 52 F HA 0.088 4.615 4.527 -0.000 0.000 0.300 52 F C 1.464 177.352 175.800 0.147 0.000 1.168 52 F CA 0.775 58.889 58.000 0.191 0.000 1.433 52 F CB 0.034 39.165 39.000 0.219 0.000 1.115 52 F HN 0.148 nan 8.300 nan 0.000 0.582 53 V N -3.112 116.943 119.914 0.236 0.000 2.988 53 V HA 0.367 4.487 4.120 -0.000 0.000 0.356 53 V C -0.088 176.068 176.094 0.104 0.000 1.380 53 V CA -0.312 62.088 62.300 0.166 0.000 1.184 53 V CB -0.603 31.328 31.823 0.180 0.000 1.204 53 V HN 0.111 nan 8.190 nan 0.000 0.530 54 Q N 1.204 121.063 119.800 0.098 0.000 2.413 54 Q HA 0.647 4.987 4.340 -0.000 0.000 0.276 54 Q C -0.074 175.958 176.000 0.053 0.000 1.099 54 Q CA -0.315 55.530 55.803 0.069 0.000 0.814 54 Q CB 2.735 31.517 28.738 0.074 0.000 1.379 54 Q HN 0.656 nan 8.270 nan 0.000 0.436 55 S N 0.400 116.123 115.700 0.039 0.000 2.645 55 S HA 0.183 4.652 4.470 -0.000 0.000 0.266 55 S C 0.882 175.495 174.600 0.022 0.000 1.258 55 S CA -0.561 57.657 58.200 0.031 0.000 0.990 55 S CB 0.658 63.871 63.200 0.022 0.000 0.967 55 S HN 0.622 nan 8.310 nan 0.000 0.556 56 L N 1.955 123.188 121.223 0.017 0.000 2.012 56 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 56 L C 2.930 179.804 176.870 0.005 0.000 1.073 56 L CA 2.554 57.397 54.840 0.004 0.000 0.748 56 L CB -1.292 40.767 42.059 -0.001 0.000 0.891 56 L HN 1.020 nan 8.230 nan 0.000 0.431 57 S N -1.688 114.020 115.700 0.013 0.000 2.399 57 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 57 S C 1.782 176.398 174.600 0.026 0.000 1.022 57 S CA 1.207 59.420 58.200 0.021 0.000 0.983 57 S CB -0.599 62.613 63.200 0.020 0.000 0.803 57 S HN 0.581 nan 8.310 nan 0.000 0.480 58 E N 1.231 121.447 120.200 0.027 0.000 2.106 58 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 58 E C 2.481 179.096 176.600 0.025 0.000 0.984 58 E CA 0.771 57.194 56.400 0.037 0.000 0.806 58 E CB -0.126 29.608 29.700 0.056 0.000 0.750 58 E HN 0.532 nan 8.360 nan 0.000 0.458 59 R N 0.828 121.333 120.500 0.008 0.000 2.081 59 R HA -0.135 4.204 4.340 -0.000 0.000 0.235 59 R C 2.355 178.643 176.300 -0.020 0.000 1.131 59 R CA 1.195 57.282 56.100 -0.023 0.000 0.960 59 R CB -0.133 30.138 30.300 -0.049 0.000 0.856 59 R HN 0.198 nan 8.270 nan 0.000 0.436 60 E N 0.893 121.100 120.200 0.011 0.000 2.110 60 E HA -0.268 4.081 4.350 -0.000 0.000 0.193 60 E C 2.048 178.688 176.600 0.067 0.000 0.988 60 E CA 1.153 57.598 56.400 0.075 0.000 0.804 60 E CB 0.105 29.866 29.700 0.102 0.000 0.745 60 E HN 0.314 nan 8.360 nan 0.000 0.458 61 Q N 0.151 119.967 119.800 0.027 0.000 2.084 61 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 61 Q C 2.167 178.138 176.000 -0.049 0.000 0.978 61 Q CA 1.595 57.392 55.803 -0.011 0.000 0.844 61 Q CB 0.160 28.902 28.738 0.006 0.000 0.898 61 Q HN 0.208 nan 8.270 nan 0.000 0.426 62 V N 0.957 120.851 119.914 -0.032 0.000 2.358 62 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 62 V C 2.323 178.400 176.094 -0.028 0.000 1.047 62 V CA 1.448 63.722 62.300 -0.042 0.000 1.035 62 V CB -0.491 31.303 31.823 -0.049 0.000 0.658 62 V HN 0.399 nan 8.190 nan 0.000 0.452 63 L N -0.111 121.100 121.223 -0.019 0.000 2.012 63 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 63 L C 2.614 179.492 176.870 0.013 0.000 1.073 63 L CA 2.262 57.147 54.840 0.075 0.000 0.748 63 L CB -0.632 41.411 42.059 -0.028 0.000 0.891 63 L HN 0.445 nan 8.230 nan 0.000 0.431 64 E N 0.829 120.779 120.200 -0.417 0.000 2.058 64 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 64 E C 2.289 178.681 176.600 -0.348 0.000 0.997 64 E CA 1.453 57.344 56.400 -0.848 0.000 0.801 64 E CB -0.063 29.100 29.700 -0.895 0.000 0.746 64 E HN 0.444 nan 8.360 nan 0.000 0.450 65 I N 0.490 120.943 120.570 -0.196 0.000 2.179 65 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 65 I C 2.399 178.462 176.117 -0.090 0.000 1.088 65 I CA 0.744 61.974 61.300 -0.118 0.000 1.357 65 I CB -0.195 37.757 38.000 -0.080 0.000 1.051 65 I HN 0.093 nan 8.210 nan 0.000 0.409 66 V N 1.162 121.045 119.914 -0.052 0.000 2.407 66 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 66 V C 2.724 178.745 176.094 -0.122 0.000 1.055 66 V CA 1.964 64.238 62.300 -0.043 0.000 1.049 66 V CB -1.075 30.772 31.823 0.041 0.000 0.662 66 V HN 0.497 nan 8.190 nan 0.000 0.455 67 A N -0.249 122.475 122.820 -0.159 0.000 1.877 67 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 67 A C 2.177 179.665 177.584 -0.161 0.000 1.186 67 A CA 1.857 53.738 52.037 -0.260 0.000 0.620 67 A CB -0.500 18.386 19.000 -0.190 0.000 0.822 67 A HN 0.609 nan 8.150 nan 0.000 0.443 68 E N -0.393 119.731 120.200 -0.127 0.000 2.085 68 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 68 E C 1.960 178.516 176.600 -0.074 0.000 0.994 68 E CA 1.337 57.684 56.400 -0.089 0.000 0.801 68 E CB -0.100 29.551 29.700 -0.082 0.000 0.743 68 E HN 0.572 nan 8.360 nan 0.000 0.453 69 E N -0.401 119.753 120.200 -0.077 0.000 2.112 69 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 69 E C 1.419 177.982 176.600 -0.062 0.000 0.979 69 E CA 0.975 57.340 56.400 -0.058 0.000 0.814 69 E CB 0.258 29.930 29.700 -0.046 0.000 0.762 69 E HN 0.217 nan 8.360 nan 0.000 0.460 70 A N 0.643 123.408 122.820 -0.092 0.000 2.508 70 A HA 0.095 4.415 4.320 -0.000 0.000 0.250 70 A C 0.925 178.438 177.584 -0.118 0.000 1.208 70 A CA -0.353 51.628 52.037 -0.092 0.000 0.960 70 A CB 0.193 19.141 19.000 -0.086 0.000 1.099 70 A HN -0.036 nan 8.150 nan 0.000 0.542 71 K N 0.520 120.830 120.400 -0.150 0.000 2.484 71 K HA 0.278 4.598 4.320 -0.000 0.000 0.280 71 K C 1.213 177.761 176.600 -0.088 0.000 1.013 71 K CA 1.163 57.359 56.287 -0.152 0.000 1.029 71 K CB -0.099 32.312 32.500 -0.149 0.000 0.902 71 K HN 0.854 nan 8.250 nan 0.000 0.481 72 G N 3.692 112.447 108.800 -0.074 0.000 2.225 72 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.254 72 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.254 72 G C 0.731 175.611 174.900 -0.034 0.000 0.988 72 G CA 0.656 45.730 45.100 -0.043 0.000 0.625 72 G HN 0.710 nan 8.290 nan 0.000 0.527 73 K N -0.282 120.094 120.400 -0.041 0.000 2.262 73 K HA 0.484 4.803 4.320 -0.000 0.000 0.200 73 K C 1.248 177.835 176.600 -0.021 0.000 1.058 73 K CA 1.218 57.488 56.287 -0.028 0.000 0.974 73 K CB 0.443 32.925 32.500 -0.030 0.000 0.910 73 K HN 0.731 nan 8.250 nan 0.000 0.484 74 I N -2.116 118.436 120.570 -0.031 0.000 3.095 74 I HA 0.415 4.584 4.170 -0.000 0.000 0.310 74 I C -1.198 174.904 176.117 -0.025 0.000 1.196 74 I CA -1.490 59.801 61.300 -0.016 0.000 0.985 74 I CB 1.643 39.637 38.000 -0.009 0.000 1.250 74 I HN -0.334 nan 8.210 nan 0.000 0.446 75 K N 2.893 123.296 120.400 0.004 0.000 2.355 75 K HA 0.510 4.830 4.320 -0.000 0.000 0.270 75 K C -0.910 175.689 176.600 -0.002 0.000 1.003 75 K CA -0.068 56.228 56.287 0.014 0.000 0.957 75 K CB 0.792 33.328 32.500 0.061 0.000 0.939 75 K HN 0.556 nan 8.250 nan 0.000 0.482 76 L N 4.250 125.464 121.223 -0.015 0.000 2.406 76 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 76 L C -0.295 176.712 176.870 0.228 0.000 0.980 76 L CA -0.551 54.283 54.840 -0.008 0.000 0.831 76 L CB 1.270 43.078 42.059 -0.418 0.000 1.253 76 L HN 0.400 nan 8.230 nan 0.000 0.406 77 I N 2.858 123.585 120.570 0.261 0.000 2.378 77 I HA 0.524 4.694 4.170 -0.000 0.000 0.291 77 I C 0.183 176.336 176.117 0.060 0.000 0.992 77 I CA -0.498 60.927 61.300 0.209 0.000 1.154 77 I CB 2.056 40.163 38.000 0.179 0.000 1.315 77 I HN 0.616 nan 8.210 nan 0.000 0.448 78 A N 5.921 128.687 122.820 -0.089 0.000 2.249 78 A HA 0.283 4.603 4.320 -0.000 0.000 0.314 78 A C -0.408 176.943 177.584 -0.388 0.000 1.290 78 A CA -0.400 51.367 52.037 -0.449 0.000 0.893 78 A CB 0.084 18.539 19.000 -0.908 0.000 1.165 78 A HN 0.796 nan 8.150 nan 0.000 0.530 79 H N 3.797 122.541 119.070 -0.544 0.000 2.782 79 H HA 0.287 4.843 4.556 -0.000 0.000 0.285 79 H C 0.451 175.643 175.328 -0.228 0.000 1.093 79 H CA 0.517 56.327 56.048 -0.397 0.000 1.410 79 H CB 1.291 30.756 29.762 -0.495 0.000 1.439 79 H HN 0.535 nan 8.280 nan 0.000 0.469 80 V N 2.627 122.167 119.914 -0.623 0.000 3.578 80 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 80 V C 1.121 176.972 176.094 -0.406 0.000 1.376 80 V CA 0.119 62.163 62.300 -0.426 0.000 1.083 80 V CB -0.097 31.557 31.823 -0.281 0.000 0.911 80 V HN 0.678 nan 8.190 nan 0.000 0.433 81 G N -0.098 108.269 108.800 -0.722 0.000 2.380 81 G HA2 0.395 4.355 3.960 -0.000 0.000 0.242 81 G HA3 0.395 4.355 3.960 -0.000 0.000 0.242 81 G C -0.325 174.715 174.900 0.234 0.000 1.298 81 G CA 0.519 45.539 45.100 -0.133 0.000 0.878 81 G HN 0.556 nan 8.290 nan 0.000 0.542 82 C N 0.857 120.296 119.300 0.231 0.000 3.285 82 C HA 0.361 4.821 4.460 -0.000 0.000 0.320 82 C C 1.652 176.673 174.990 0.052 0.000 1.411 82 C CA -0.540 58.617 59.018 0.232 0.000 1.429 82 C CB 1.453 29.262 27.740 0.115 0.000 1.812 82 C HN 0.543 nan 8.230 nan 0.000 0.454 83 V N 1.126 120.956 119.914 -0.140 0.000 2.379 83 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 83 V C 1.345 177.368 176.094 -0.118 0.000 1.044 83 V CA 1.975 64.114 62.300 -0.269 0.000 1.036 83 V CB -0.339 31.312 31.823 -0.288 0.000 0.664 83 V HN 0.878 nan 8.190 nan 0.000 0.453 84 S N -0.261 115.424 115.700 -0.026 0.000 2.528 84 S HA 0.042 4.512 4.470 -0.000 0.000 0.277 84 S C 1.339 175.969 174.600 0.049 0.000 1.297 84 S CA 0.144 58.342 58.200 -0.003 0.000 1.052 84 S CB 1.276 64.478 63.200 0.002 0.000 0.917 84 S HN 0.474 nan 8.310 nan 0.000 0.492 85 T N 5.226 119.803 114.554 0.038 0.000 2.777 85 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 85 T C 2.158 176.803 174.700 -0.091 0.000 1.040 85 T CA 1.368 63.459 62.100 -0.015 0.000 1.141 85 T CB -0.596 68.250 68.868 -0.037 0.000 0.868 85 T HN 0.797 nan 8.240 nan 0.000 0.444 86 A N 1.811 124.593 122.820 -0.063 0.000 1.908 86 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 86 A C 2.203 179.750 177.584 -0.062 0.000 1.181 86 A CA 1.692 53.690 52.037 -0.065 0.000 0.627 86 A CB -0.558 18.413 19.000 -0.048 0.000 0.818 86 A HN 0.578 nan 8.150 nan 0.000 0.445 87 E N -0.136 120.039 120.200 -0.042 0.000 2.072 87 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 87 E C 2.298 178.862 176.600 -0.060 0.000 0.985 87 E CA 1.253 57.631 56.400 -0.037 0.000 0.801 87 E CB -0.166 29.529 29.700 -0.008 0.000 0.750 87 E HN 0.594 nan 8.360 nan 0.000 0.452 88 S N 1.179 116.836 115.700 -0.072 0.000 2.382 88 S HA -0.193 4.276 4.470 -0.000 0.000 0.228 88 S C 1.941 176.450 174.600 -0.151 0.000 1.027 88 S CA 1.021 59.148 58.200 -0.120 0.000 0.991 88 S CB -0.168 62.933 63.200 -0.165 0.000 0.823 88 S HN 0.271 nan 8.310 nan 0.000 0.469 89 Q N 0.839 120.551 119.800 -0.146 0.000 2.124 89 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 89 Q C 2.412 178.343 176.000 -0.114 0.000 0.977 89 Q CA 1.118 56.840 55.803 -0.135 0.000 0.850 89 Q CB -0.194 28.471 28.738 -0.122 0.000 0.901 89 Q HN 0.623 nan 8.270 nan 0.000 0.429 90 Q N 0.349 120.090 119.800 -0.099 0.000 2.061 90 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 90 Q C 2.164 178.098 176.000 -0.110 0.000 0.984 90 Q CA 1.115 56.863 55.803 -0.091 0.000 0.846 90 Q CB -0.123 28.574 28.738 -0.069 0.000 0.902 90 Q HN 0.392 nan 8.270 nan 0.000 0.421 91 L N 0.068 121.221 121.223 -0.117 0.000 2.141 91 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 91 L C 2.479 179.245 176.870 -0.174 0.000 1.094 91 L CA 0.737 55.492 54.840 -0.141 0.000 0.763 91 L CB -0.553 41.415 42.059 -0.152 0.000 0.908 91 L HN 0.225 nan 8.230 nan 0.000 0.437 92 A N 0.167 122.891 122.820 -0.161 0.000 1.902 92 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 92 A C 2.547 180.048 177.584 -0.138 0.000 1.181 92 A CA 1.692 53.639 52.037 -0.151 0.000 0.623 92 A CB -0.664 18.259 19.000 -0.129 0.000 0.818 92 A HN 0.387 nan 8.150 nan 0.000 0.443 93 A N -0.573 122.167 122.820 -0.134 0.000 1.933 93 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 93 A C 2.432 179.899 177.584 -0.194 0.000 1.175 93 A CA 2.084 54.041 52.037 -0.135 0.000 0.628 93 A CB -0.783 18.146 19.000 -0.118 0.000 0.814 93 A HN 0.456 nan 8.150 nan 0.000 0.444 94 S N -0.128 115.429 115.700 -0.237 0.000 2.368 94 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 94 S C 2.328 176.678 174.600 -0.417 0.000 1.029 94 S CA 1.058 59.008 58.200 -0.415 0.000 0.988 94 S CB -0.468 62.557 63.200 -0.290 0.000 0.838 94 S HN 0.798 nan 8.310 nan 0.000 0.462 95 A N 1.966 124.649 122.820 -0.228 0.000 1.908 95 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 95 A C 2.002 179.615 177.584 0.049 0.000 1.181 95 A CA 2.153 54.098 52.037 -0.154 0.000 0.627 95 A CB -0.570 18.245 19.000 -0.308 0.000 0.818 95 A HN 0.402 nan 8.150 nan 0.000 0.445 96 K N 0.068 120.444 120.400 -0.040 0.000 2.026 96 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 96 K C 2.113 178.707 176.600 -0.011 0.000 1.048 96 K CA 1.935 58.220 56.287 -0.002 0.000 0.929 96 K CB -0.338 32.138 32.500 -0.040 0.000 0.713 96 K HN 0.274 nan 8.250 nan 0.000 0.439 97 R N -0.640 119.784 120.500 -0.128 0.000 2.105 97 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 97 R C 1.662 177.944 176.300 -0.030 0.000 1.135 97 R CA 1.666 57.672 56.100 -0.156 0.000 0.967 97 R CB -0.724 29.374 30.300 -0.337 0.000 0.861 97 R HN 0.353 nan 8.270 nan 0.000 0.442 98 Y N -0.631 119.740 120.300 0.118 0.000 2.583 98 Y HA 0.277 4.827 4.550 -0.000 0.000 0.293 98 Y C 1.415 177.394 175.900 0.132 0.000 1.157 98 Y CA 0.408 58.604 58.100 0.160 0.000 1.315 98 Y CB -0.200 38.438 38.460 0.295 0.000 1.021 98 Y HN 0.341 nan 8.280 nan 0.000 0.536 99 G N -0.509 108.446 108.800 0.258 0.000 2.171 99 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.238 99 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.238 99 G C -0.136 174.818 174.900 0.091 0.000 1.039 99 G CA -0.488 44.691 45.100 0.133 0.000 0.759 99 G HN 0.142 nan 8.290 nan 0.000 0.501 100 F N 0.412 120.394 119.950 0.054 0.000 2.406 100 F HA 0.348 4.875 4.527 -0.000 0.000 0.327 100 F C 1.634 177.449 175.800 0.026 0.000 1.153 100 F CA -0.039 57.982 58.000 0.036 0.000 1.218 100 F CB 0.634 39.650 39.000 0.027 0.000 1.215 100 F HN 0.052 nan 8.300 nan 0.000 0.570 101 D N 0.848 121.346 120.400 0.163 0.000 2.289 101 D HA 0.224 4.863 4.640 -0.000 0.000 0.207 101 D C 0.262 176.642 176.300 0.134 0.000 0.966 101 D CA 0.780 54.849 54.000 0.114 0.000 0.868 101 D CB 0.374 41.221 40.800 0.077 0.000 0.943 101 D HN 0.407 nan 8.370 nan 0.000 0.514 102 A N -0.016 122.909 122.820 0.176 0.000 2.566 102 A HA 0.515 4.835 4.320 -0.000 0.000 0.290 102 A C -1.035 176.612 177.584 0.106 0.000 1.071 102 A CA -0.684 51.434 52.037 0.134 0.000 0.658 102 A CB 1.106 20.192 19.000 0.144 0.000 1.285 102 A HN -0.040 nan 8.150 nan 0.000 0.427 103 V N -1.846 118.106 119.914 0.063 0.000 3.046 103 V HA 1.007 5.126 4.120 -0.000 0.000 0.316 103 V C -0.079 176.051 176.094 0.060 0.000 1.104 103 V CA -0.199 62.099 62.300 -0.004 0.000 1.006 103 V CB 1.530 33.328 31.823 -0.042 0.000 1.058 103 V HN 1.813 nan 8.190 nan 0.000 0.440 104 S N 0.466 116.184 115.700 0.030 0.000 2.556 104 S HA 0.906 5.376 4.470 -0.000 0.000 0.271 104 S C -0.923 173.777 174.600 0.167 0.000 1.135 104 S CA 0.081 58.401 58.200 0.201 0.000 0.858 104 S CB 1.706 65.114 63.200 0.347 0.000 1.114 104 S HN 2.319 nan 8.310 nan 0.000 0.468 105 A N 2.311 125.383 122.820 0.420 0.000 2.465 105 A HA 0.669 4.989 4.320 -0.000 0.000 0.292 105 A C -0.610 177.390 177.584 0.693 0.000 1.041 105 A CA -0.506 51.754 52.037 0.372 0.000 0.718 105 A CB 1.258 20.323 19.000 0.108 0.000 1.266 105 A HN 1.184 nan 8.150 nan 0.000 0.403 106 V N 2.773 123.198 119.914 0.850 0.000 2.811 106 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 106 V C 1.001 177.358 176.094 0.438 0.000 1.063 106 V CA 0.671 63.316 62.300 0.576 0.000 1.088 106 V CB 1.286 33.382 31.823 0.454 0.000 0.982 106 V HN 1.356 nan 8.190 nan 0.000 0.485 107 T N 6.465 121.236 114.554 0.363 0.000 2.871 107 T HA 0.179 4.529 4.350 -0.000 0.000 0.296 107 T C -2.325 172.577 174.700 0.337 0.000 0.998 107 T CA -0.903 61.399 62.100 0.337 0.000 1.162 107 T CB 0.412 69.395 68.868 0.192 0.000 0.947 107 T HN 0.745 nan 8.240 nan 0.000 0.536 108 P HA 0.104 nan 4.420 nan 0.000 0.264 108 P C -0.407 177.089 177.300 0.328 0.000 1.183 108 P CA -0.130 62.964 63.100 -0.010 0.000 0.763 108 P CB 0.155 31.520 31.700 -0.558 0.000 0.807 109 F N 1.598 121.678 119.950 0.216 0.000 2.697 109 F HA 0.535 5.062 4.527 -0.000 0.000 0.386 109 F C 1.602 177.503 175.800 0.169 0.000 1.154 109 F CA -1.302 56.795 58.000 0.162 0.000 1.108 109 F CB -0.396 38.614 39.000 0.018 0.000 1.429 109 F HN 0.429 nan 8.300 nan 0.000 0.509 110 Y N -1.176 119.231 120.300 0.179 0.000 2.739 110 Y HA -0.377 4.173 4.550 -0.000 0.000 0.479 110 Y C -0.475 175.276 175.900 -0.248 0.000 1.139 110 Y CA 1.459 59.501 58.100 -0.096 0.000 2.846 110 Y CB -1.783 36.502 38.460 -0.291 0.000 1.043 110 Y HN 0.532 nan 8.280 nan 0.000 0.581 111 Y N 3.746 123.964 120.300 -0.137 0.000 2.309 111 Y HA 0.422 4.972 4.550 -0.000 0.000 0.327 111 Y C -1.966 173.479 175.900 -0.760 0.000 1.172 111 Y CA -2.170 55.625 58.100 -0.509 0.000 1.280 111 Y CB -0.035 38.006 38.460 -0.699 0.000 1.234 111 Y HN -0.024 nan 8.280 nan 0.000 0.512 112 P HA 0.191 nan 4.420 nan 0.000 0.287 112 P C -1.231 175.814 177.300 -0.425 0.000 1.281 112 P CA -0.022 62.910 63.100 -0.280 0.000 0.781 112 P CB 0.335 31.952 31.700 -0.138 0.000 0.903 113 F N 0.418 120.384 119.950 0.026 0.000 2.522 113 F HA 0.419 4.946 4.527 -0.000 0.000 0.324 113 F C 1.131 176.933 175.800 0.004 0.000 1.077 113 F CA -0.663 57.271 58.000 -0.111 0.000 0.944 113 F CB 1.251 39.982 39.000 -0.448 0.000 1.175 113 F HN 0.188 nan 8.300 nan 0.000 0.468 114 S N 1.495 117.322 115.700 0.212 0.000 2.600 114 S HA 0.115 4.585 4.470 -0.000 0.000 0.265 114 S C 0.838 175.639 174.600 0.336 0.000 1.325 114 S CA -0.414 57.923 58.200 0.230 0.000 1.002 114 S CB 0.345 63.637 63.200 0.153 0.000 0.921 114 S HN 0.595 nan 8.310 nan 0.000 0.554 115 F N 1.094 121.184 119.950 0.233 0.000 2.171 115 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 115 F C 2.386 178.314 175.800 0.213 0.000 1.090 115 F CA 1.909 60.070 58.000 0.267 0.000 1.293 115 F CB -0.553 38.543 39.000 0.161 0.000 1.013 115 F HN 0.943 nan 8.300 nan 0.000 0.486 116 E N 0.099 120.334 120.200 0.059 0.000 2.110 116 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 116 E C 2.006 178.554 176.600 -0.087 0.000 0.988 116 E CA 1.628 57.992 56.400 -0.060 0.000 0.804 116 E CB -0.176 29.543 29.700 0.031 0.000 0.745 116 E HN 0.601 nan 8.360 nan 0.000 0.458 117 E N -0.519 119.652 120.200 -0.048 0.000 2.106 117 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 117 E C 2.183 178.672 176.600 -0.187 0.000 0.984 117 E CA 0.840 57.164 56.400 -0.126 0.000 0.806 117 E CB -0.112 29.513 29.700 -0.125 0.000 0.750 117 E HN 0.420 nan 8.360 nan 0.000 0.458 118 H N -0.016 119.000 119.070 -0.090 0.000 2.321 118 H HA -0.099 4.456 4.556 -0.000 0.000 0.300 118 H C 2.385 177.725 175.328 0.020 0.000 1.087 118 H CA 1.205 57.228 56.048 -0.042 0.000 1.319 118 H CB -0.379 29.425 29.762 0.069 0.000 1.379 118 H HN 0.279 nan 8.280 nan 0.000 0.501 119 C N 0.916 120.169 119.300 -0.078 0.000 2.413 119 C HA -0.123 4.337 4.460 -0.000 0.000 0.276 119 C C 2.474 177.481 174.990 0.029 0.000 1.236 119 C CA 0.850 59.824 59.018 -0.074 0.000 1.735 119 C CB -0.573 26.996 27.740 -0.284 0.000 2.031 119 C HN 0.555 nan 8.230 nan 0.000 0.474 120 D N -0.775 119.611 120.400 -0.025 0.000 2.178 120 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 120 D C 1.740 178.027 176.300 -0.022 0.000 0.980 120 D CA 1.432 55.417 54.000 -0.025 0.000 0.842 120 D CB -0.603 40.167 40.800 -0.050 0.000 0.948 120 D HN 0.664 nan 8.370 nan 0.000 0.472 121 H N -0.453 118.529 119.070 -0.146 0.000 2.290 121 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 121 H C 1.729 176.936 175.328 -0.203 0.000 1.087 121 H CA 1.744 57.651 56.048 -0.235 0.000 1.291 121 H CB -0.340 29.207 29.762 -0.358 0.000 1.369 121 H HN 0.131 nan 8.280 nan 0.000 0.492 122 Y N 0.505 120.794 120.300 -0.018 0.000 2.224 122 Y HA -0.119 4.431 4.550 -0.000 0.000 0.289 122 Y C 2.771 178.620 175.900 -0.086 0.000 1.146 122 Y CA 1.500 59.567 58.100 -0.056 0.000 1.182 122 Y CB -0.163 38.313 38.460 0.026 0.000 0.983 122 Y HN 0.156 nan 8.280 nan 0.000 0.524 123 R N -0.372 120.172 120.500 0.074 0.000 2.081 123 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 123 R C 2.506 178.783 176.300 -0.037 0.000 1.131 123 R CA 1.220 57.331 56.100 0.017 0.000 0.960 123 R CB -0.694 29.608 30.300 0.004 0.000 0.856 123 R HN 0.328 nan 8.270 nan 0.000 0.436 124 A N 1.261 124.027 122.820 -0.089 0.000 1.902 124 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 124 A C 2.158 179.658 177.584 -0.140 0.000 1.181 124 A CA 1.234 53.200 52.037 -0.119 0.000 0.623 124 A CB -0.450 18.458 19.000 -0.152 0.000 0.818 124 A HN 0.186 nan 8.150 nan 0.000 0.443 125 I N -0.523 119.929 120.570 -0.197 0.000 2.315 125 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 125 I C 2.233 178.297 176.117 -0.089 0.000 1.117 125 I CA 1.068 62.259 61.300 -0.182 0.000 1.404 125 I CB -0.313 37.533 38.000 -0.255 0.000 1.071 125 I HN 0.281 nan 8.210 nan 0.000 0.419 126 I N 0.878 121.424 120.570 -0.041 0.000 2.286 126 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 126 I C 2.265 178.367 176.117 -0.024 0.000 1.115 126 I CA 1.573 62.868 61.300 -0.007 0.000 1.392 126 I CB -0.393 37.621 38.000 0.023 0.000 1.065 126 I HN 0.282 nan 8.210 nan 0.000 0.418 127 D N 0.593 120.971 120.400 -0.037 0.000 2.104 127 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 127 D C 2.192 178.465 176.300 -0.045 0.000 0.994 127 D CA 1.637 55.615 54.000 -0.037 0.000 0.830 127 D CB 0.062 40.836 40.800 -0.043 0.000 0.959 127 D HN 0.097 nan 8.370 nan 0.000 0.452 128 S N -0.572 115.090 115.700 -0.063 0.000 2.447 128 S HA 0.007 4.477 4.470 -0.000 0.000 0.233 128 S C 1.929 176.490 174.600 -0.065 0.000 1.006 128 S CA 0.728 58.886 58.200 -0.070 0.000 0.957 128 S CB -0.195 62.951 63.200 -0.091 0.000 0.773 128 S HN 0.462 nan 8.310 nan 0.000 0.507 129 A N 1.138 123.925 122.820 -0.055 0.000 2.172 129 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 129 A C 0.885 178.454 177.584 -0.026 0.000 1.154 129 A CA 0.835 52.847 52.037 -0.042 0.000 0.701 129 A CB -0.473 18.512 19.000 -0.025 0.000 0.789 129 A HN 0.386 nan 8.150 nan 0.000 0.465 130 D N -2.829 117.555 120.400 -0.026 0.000 2.697 130 D HA -0.125 4.515 4.640 -0.000 0.000 0.235 130 D C 0.989 177.286 176.300 -0.005 0.000 1.167 130 D CA 1.933 55.922 54.000 -0.018 0.000 0.656 130 D CB -1.403 39.382 40.800 -0.025 0.000 1.025 130 D HN 1.257 nan 8.370 nan 0.000 0.419 131 G N -1.376 107.425 108.800 0.001 0.000 2.284 131 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 131 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 131 G C 0.457 175.369 174.900 0.021 0.000 1.009 131 G CA -0.038 45.068 45.100 0.011 0.000 0.625 131 G HN 0.514 nan 8.290 nan 0.000 0.501 132 L N 3.631 124.869 121.223 0.025 0.000 2.455 132 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 132 L C -1.201 175.696 176.870 0.044 0.000 1.174 132 L CA -1.486 53.379 54.840 0.042 0.000 0.869 132 L CB 0.321 42.410 42.059 0.049 0.000 1.130 132 L HN 0.129 nan 8.230 nan 0.000 0.474 133 P HA 0.066 nan 4.420 nan 0.000 0.272 133 P C -0.742 176.603 177.300 0.075 0.000 1.223 133 P CA -0.541 62.594 63.100 0.058 0.000 0.784 133 P CB 1.070 32.807 31.700 0.062 0.000 0.923 134 M N 2.924 122.570 119.600 0.075 0.000 2.300 134 M HA 0.313 4.793 4.480 -0.000 0.000 0.348 134 M C -1.436 174.937 176.300 0.121 0.000 1.151 134 M CA -0.527 54.836 55.300 0.105 0.000 1.046 134 M CB 1.064 33.733 32.600 0.114 0.000 1.647 134 M HN 0.007 nan 8.290 nan 0.000 0.451 135 V N 6.265 126.286 119.914 0.178 0.000 2.311 135 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 135 V C -0.331 175.907 176.094 0.240 0.000 1.022 135 V CA -0.904 61.522 62.300 0.210 0.000 0.830 135 V CB 0.854 32.847 31.823 0.284 0.000 1.012 135 V HN 0.754 nan 8.190 nan 0.000 0.452 136 V N 5.168 125.163 119.914 0.134 0.000 2.740 136 V HA 0.074 4.194 4.120 -0.000 0.000 0.303 136 V C -0.270 176.004 176.094 0.301 0.000 1.054 136 V CA 0.002 62.365 62.300 0.105 0.000 1.106 136 V CB 0.582 32.305 31.823 -0.167 0.000 0.957 136 V HN 0.721 nan 8.190 nan 0.000 0.486 137 Y N 5.508 125.967 120.300 0.265 0.000 2.376 137 Y HA 0.351 4.901 4.550 -0.000 0.000 0.326 137 Y C 0.044 176.059 175.900 0.192 0.000 0.970 137 Y CA -1.778 56.463 58.100 0.235 0.000 1.248 137 Y CB 1.031 39.702 38.460 0.351 0.000 1.117 137 Y HN 0.757 nan 8.280 nan 0.000 0.476 138 N N 7.188 126.071 118.700 0.305 0.000 2.457 138 N HA 0.353 5.093 4.740 -0.000 0.000 0.250 138 N C -1.175 174.330 175.510 -0.009 0.000 0.982 138 N CA -0.106 53.002 53.050 0.097 0.000 0.941 138 N CB 0.551 39.093 38.487 0.091 0.000 1.120 138 N HN 0.793 nan 8.380 nan 0.000 0.505 139 I N 6.618 127.095 120.570 -0.154 0.000 2.854 139 I HA 0.308 4.477 4.170 -0.000 0.000 0.280 139 I C -1.903 174.148 176.117 -0.111 0.000 1.482 139 I CA -2.013 59.176 61.300 -0.185 0.000 0.884 139 I CB 1.318 39.066 38.000 -0.420 0.000 1.600 139 I HN 0.443 nan 8.210 nan 0.000 0.585 140 P HA -0.243 nan 4.420 nan 0.000 0.217 140 P C 1.424 178.720 177.300 -0.006 0.000 1.151 140 P CA 1.923 65.018 63.100 -0.008 0.000 0.849 140 P CB 0.209 31.922 31.700 0.021 0.000 0.787 141 A N -0.121 122.716 122.820 0.028 0.000 1.908 141 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 141 A C 2.423 179.993 177.584 -0.023 0.000 1.181 141 A CA 1.663 53.721 52.037 0.036 0.000 0.627 141 A CB -1.345 17.730 19.000 0.126 0.000 0.818 141 A HN 0.190 nan 8.150 nan 0.000 0.445 142 L N -0.683 120.496 121.223 -0.072 0.000 2.316 142 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 142 L C 2.844 179.559 176.870 -0.259 0.000 1.070 142 L CA 1.139 55.886 54.840 -0.155 0.000 0.820 142 L CB -0.417 41.541 42.059 -0.168 0.000 0.992 142 L HN 0.538 nan 8.230 nan 0.000 0.466 143 S N -0.185 115.378 115.700 -0.228 0.000 2.414 143 S HA 0.020 4.490 4.470 -0.000 0.000 0.227 143 S C 1.722 176.304 174.600 -0.029 0.000 1.022 143 S CA 0.802 58.896 58.200 -0.177 0.000 0.958 143 S CB 0.064 63.231 63.200 -0.055 0.000 0.797 143 S HN 0.529 nan 8.310 nan 0.000 0.493 144 G N 0.194 108.976 108.800 -0.031 0.000 2.179 144 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 144 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 144 G C 0.036 174.954 174.900 0.029 0.000 0.977 144 G CA 0.122 45.219 45.100 -0.004 0.000 0.641 144 G HN 0.811 nan 8.290 nan 0.000 0.533 145 V N 1.212 121.154 119.914 0.047 0.000 2.385 145 V HA 0.420 4.540 4.120 -0.000 0.000 0.269 145 V C 0.442 176.550 176.094 0.024 0.000 1.043 145 V CA -0.201 62.134 62.300 0.059 0.000 0.906 145 V CB 1.400 33.264 31.823 0.069 0.000 0.995 145 V HN 0.288 nan 8.190 nan 0.000 0.467 146 K N 6.351 126.765 120.400 0.024 0.000 2.354 146 K HA 0.529 4.849 4.320 -0.000 0.000 0.257 146 K C -0.833 175.765 176.600 -0.004 0.000 1.062 146 K CA -0.319 55.974 56.287 0.010 0.000 0.971 146 K CB 1.069 33.575 32.500 0.009 0.000 1.305 146 K HN 0.540 nan 8.250 nan 0.000 0.449 147 L N 2.088 123.302 121.223 -0.016 0.000 2.375 147 L HA 0.262 4.602 4.340 -0.000 0.000 0.271 147 L C 1.144 177.972 176.870 -0.069 0.000 1.107 147 L CA -0.517 54.294 54.840 -0.049 0.000 0.806 147 L CB 0.939 42.981 42.059 -0.027 0.000 1.146 147 L HN 0.608 nan 8.230 nan 0.000 0.447 148 T N -1.200 113.279 114.554 -0.124 0.000 2.847 148 T HA 0.196 4.545 4.350 -0.000 0.000 0.279 148 T C 0.850 175.484 174.700 -0.110 0.000 0.984 148 T CA -0.755 61.278 62.100 -0.111 0.000 0.988 148 T CB 1.174 69.963 68.868 -0.133 0.000 1.040 148 T HN 0.464 nan 8.240 nan 0.000 0.528 149 L N 0.495 121.662 121.223 -0.094 0.000 2.046 149 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 149 L C 1.985 178.813 176.870 -0.069 0.000 1.077 149 L CA 1.936 56.728 54.840 -0.080 0.000 0.747 149 L CB -1.127 40.870 42.059 -0.102 0.000 0.896 149 L HN 0.698 nan 8.230 nan 0.000 0.432 150 D N -0.740 119.603 120.400 -0.094 0.000 2.144 150 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 150 D C 2.159 178.382 176.300 -0.128 0.000 0.984 150 D CA 1.356 55.304 54.000 -0.087 0.000 0.834 150 D CB -0.040 40.703 40.800 -0.097 0.000 0.955 150 D HN 0.571 nan 8.370 nan 0.000 0.465 151 Q N 0.017 119.649 119.800 -0.280 0.000 2.079 151 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 151 Q C 2.493 178.458 176.000 -0.059 0.000 0.974 151 Q CA 0.613 56.100 55.803 -0.526 0.000 0.840 151 Q CB 0.099 28.256 28.738 -0.967 0.000 0.898 151 Q HN 0.335 nan 8.270 nan 0.000 0.430 152 I N 1.234 121.781 120.570 -0.037 0.000 2.226 152 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 152 I C 1.775 177.918 176.117 0.044 0.000 1.100 152 I CA 0.735 62.050 61.300 0.024 0.000 1.374 152 I CB -0.325 37.678 38.000 0.005 0.000 1.057 152 I HN 0.232 nan 8.210 nan 0.000 0.413 153 N N 0.419 119.167 118.700 0.080 0.000 2.149 153 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 153 N C 1.848 177.434 175.510 0.127 0.000 1.019 153 N CA 1.776 54.932 53.050 0.178 0.000 0.857 153 N CB -0.591 38.007 38.487 0.184 0.000 0.997 153 N HN 0.314 nan 8.380 nan 0.000 0.426 154 T N 1.895 116.533 114.554 0.141 0.000 2.777 154 T HA 0.041 4.390 4.350 -0.000 0.000 0.266 154 T C 2.144 176.930 174.700 0.143 0.000 1.040 154 T CA 0.528 62.740 62.100 0.187 0.000 1.141 154 T CB -0.146 68.925 68.868 0.339 0.000 0.868 154 T HN 0.130 nan 8.240 nan 0.000 0.444 155 L N 1.441 122.756 121.223 0.154 0.000 2.046 155 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 155 L C 2.739 179.546 176.870 -0.105 0.000 1.077 155 L CA 1.124 55.960 54.840 -0.007 0.000 0.747 155 L CB -0.812 41.216 42.059 -0.052 0.000 0.896 155 L HN 0.256 nan 8.230 nan 0.000 0.432 156 V N -3.623 116.220 119.914 -0.119 0.000 3.141 156 V HA -0.104 4.015 4.120 -0.000 0.000 0.265 156 V C 1.948 177.948 176.094 -0.157 0.000 1.126 156 V CA 1.663 63.847 62.300 -0.193 0.000 1.141 156 V CB -1.218 30.395 31.823 -0.351 0.000 0.743 156 V HN 0.594 nan 8.190 nan 0.000 0.492 157 T N -2.301 112.208 114.554 -0.075 0.000 3.105 157 T HA 0.411 4.761 4.350 -0.000 0.000 0.253 157 T C 0.474 175.175 174.700 0.001 0.000 1.047 157 T CA -0.310 61.781 62.100 -0.015 0.000 0.944 157 T CB -0.407 68.494 68.868 0.056 0.000 1.016 157 T HN 0.398 nan 8.240 nan 0.000 0.544 158 L N 2.110 123.325 121.223 -0.013 0.000 2.485 158 L HA 0.286 4.626 4.340 -0.000 0.000 0.275 158 L C -2.153 174.718 176.870 0.001 0.000 1.207 158 L CA -2.095 52.745 54.840 -0.001 0.000 0.855 158 L CB 0.033 42.086 42.059 -0.010 0.000 1.114 158 L HN -0.027 nan 8.230 nan 0.000 0.485 159 P HA 0.030 nan 4.420 nan 0.000 0.263 159 P C 0.644 177.952 177.300 0.012 0.000 1.195 159 P CA 0.835 63.941 63.100 0.011 0.000 0.762 159 P CB 0.663 32.370 31.700 0.011 0.000 0.799 160 G N 1.490 110.297 108.800 0.012 0.000 2.194 160 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.236 160 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.236 160 G C 0.061 174.973 174.900 0.020 0.000 0.987 160 G CA -0.279 44.831 45.100 0.017 0.000 0.635 160 G HN 0.524 nan 8.290 nan 0.000 0.520 161 V N 1.213 121.131 119.914 0.006 0.000 2.461 161 V HA 0.604 4.724 4.120 -0.000 0.000 0.275 161 V C 1.376 177.467 176.094 -0.005 0.000 1.047 161 V CA 0.983 63.280 62.300 -0.004 0.000 0.955 161 V CB 1.428 33.223 31.823 -0.048 0.000 0.988 161 V HN 0.721 nan 8.190 nan 0.000 0.471 162 G N 2.926 111.735 108.800 0.014 0.000 3.441 162 G HA2 0.669 4.629 3.960 -0.000 0.000 0.263 162 G HA3 0.669 4.629 3.960 -0.000 0.000 0.263 162 G C 0.088 174.990 174.900 0.003 0.000 1.014 162 G CA 0.688 45.795 45.100 0.011 0.000 0.833 162 G HN 1.089 nan 8.290 nan 0.000 0.514 163 A N -0.630 122.195 122.820 0.009 0.000 2.544 163 A HA 0.693 5.013 4.320 -0.000 0.000 0.291 163 A C -2.487 175.114 177.584 0.029 0.000 1.055 163 A CA -0.589 51.447 52.037 -0.002 0.000 0.651 163 A CB 1.144 20.189 19.000 0.075 0.000 1.296 163 A HN 0.867 nan 8.150 nan 0.000 0.431 164 L N 0.257 121.493 121.223 0.022 0.000 2.438 164 L HA 0.680 5.020 4.340 -0.000 0.000 0.270 164 L C -0.557 176.411 176.870 0.164 0.000 0.972 164 L CA -0.234 54.648 54.840 0.070 0.000 0.831 164 L CB 1.815 43.872 42.059 -0.004 0.000 1.273 164 L HN 0.719 nan 8.230 nan 0.000 0.405 165 K N 3.589 124.106 120.400 0.194 0.000 2.253 165 K HA 0.370 4.690 4.320 -0.000 0.000 0.277 165 K C -0.835 175.855 176.600 0.150 0.000 1.053 165 K CA -0.486 55.880 56.287 0.132 0.000 0.892 165 K CB 1.016 33.373 32.500 -0.240 0.000 1.102 165 K HN 0.718 nan 8.250 nan 0.000 0.469 166 Q N 3.158 123.022 119.800 0.106 0.000 2.509 166 Q HA 0.159 4.498 4.340 -0.000 0.000 0.230 166 Q C -1.252 174.765 176.000 0.028 0.000 1.089 166 Q CA -0.161 55.692 55.803 0.083 0.000 0.901 166 Q CB 1.016 29.794 28.738 0.068 0.000 1.208 166 Q HN 0.448 nan 8.270 nan 0.000 0.529 167 T N 2.493 117.043 114.554 -0.006 0.000 3.579 167 T HA 0.398 4.748 4.350 -0.000 0.000 0.328 167 T C -0.870 173.725 174.700 -0.176 0.000 1.481 167 T CA -0.142 61.793 62.100 -0.275 0.000 1.144 167 T CB -0.107 68.578 68.868 -0.306 0.000 1.205 167 T HN 0.425 nan 8.240 nan 0.000 0.812 168 S N 0.817 116.551 115.700 0.057 0.000 2.536 168 S HA 0.598 5.068 4.470 -0.000 0.000 0.271 168 S C 1.009 175.832 174.600 0.370 0.000 1.134 168 S CA -0.555 57.805 58.200 0.267 0.000 0.897 168 S CB 1.474 64.757 63.200 0.138 0.000 1.094 168 S HN 0.495 nan 8.310 nan 0.000 0.473 169 G N 1.491 110.489 108.800 0.330 0.000 3.042 169 G HA2 0.118 4.078 3.960 -0.000 0.000 0.212 169 G HA3 0.118 4.078 3.960 -0.000 0.000 0.212 169 G C 0.075 175.049 174.900 0.123 0.000 1.166 169 G CA -0.113 45.100 45.100 0.187 0.000 0.767 169 G HN 0.680 nan 8.290 nan 0.000 0.546 170 D N 1.075 121.550 120.400 0.125 0.000 2.402 170 D HA 0.137 4.777 4.640 -0.000 0.000 0.235 170 D C 1.394 177.763 176.300 0.114 0.000 1.226 170 D CA -0.329 53.736 54.000 0.109 0.000 0.918 170 D CB 0.421 41.277 40.800 0.093 0.000 1.043 170 D HN 0.075 nan 8.370 nan 0.000 0.506 171 L N 3.587 124.881 121.223 0.118 0.000 2.599 171 L HA -0.061 4.279 4.340 -0.000 0.000 0.230 171 L C 1.448 178.414 176.870 0.161 0.000 1.141 171 L CA 0.065 54.973 54.840 0.113 0.000 0.877 171 L CB -0.307 41.804 42.059 0.087 0.000 1.009 171 L HN 0.445 nan 8.230 nan 0.000 0.447 172 Y N 1.165 121.478 120.300 0.022 0.000 2.269 172 Y HA -0.193 4.357 4.550 -0.000 0.000 0.294 172 Y C 2.543 178.453 175.900 0.017 0.000 1.120 172 Y CA 1.448 59.556 58.100 0.014 0.000 1.159 172 Y CB -0.309 38.157 38.460 0.011 0.000 1.024 172 Y HN 0.178 nan 8.280 nan 0.000 0.532 173 Q N -0.478 119.301 119.800 -0.035 0.000 2.119 173 Q HA -0.214 4.125 4.340 -0.000 0.000 0.201 173 Q C 2.248 178.220 176.000 -0.048 0.000 0.972 173 Q CA 1.812 57.529 55.803 -0.143 0.000 0.847 173 Q CB -0.177 28.515 28.738 -0.076 0.000 0.903 173 Q HN 0.510 nan 8.270 nan 0.000 0.433 174 M N 0.827 120.439 119.600 0.020 0.000 2.108 174 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 174 M C 1.898 178.213 176.300 0.024 0.000 1.066 174 M CA 1.761 57.080 55.300 0.031 0.000 1.107 174 M CB -0.259 32.372 32.600 0.050 0.000 1.356 174 M HN 0.198 nan 8.290 nan 0.000 0.406 175 E N -0.204 120.021 120.200 0.042 0.000 2.106 175 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 175 E C 1.904 178.512 176.600 0.012 0.000 0.984 175 E CA 1.555 57.982 56.400 0.045 0.000 0.806 175 E CB -0.236 29.524 29.700 0.100 0.000 0.750 175 E HN 0.737 nan 8.360 nan 0.000 0.458 176 Q N 0.008 119.783 119.800 -0.041 0.000 2.124 176 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 176 Q C 2.442 178.412 176.000 -0.051 0.000 0.977 176 Q CA 1.320 57.068 55.803 -0.090 0.000 0.850 176 Q CB -0.036 28.562 28.738 -0.233 0.000 0.901 176 Q HN 0.354 nan 8.270 nan 0.000 0.429 177 I N 0.284 120.849 120.570 -0.008 0.000 2.202 177 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 177 I C 2.523 178.701 176.117 0.101 0.000 1.091 177 I CA 0.925 62.276 61.300 0.087 0.000 1.368 177 I CB -0.148 37.901 38.000 0.080 0.000 1.058 177 I HN 0.093 nan 8.210 nan 0.000 0.410 178 R N 1.585 122.112 120.500 0.044 0.000 2.081 178 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 178 R C 2.283 178.584 176.300 0.002 0.000 1.131 178 R CA 1.715 57.834 56.100 0.031 0.000 0.960 178 R CB -0.597 29.710 30.300 0.012 0.000 0.856 178 R HN 0.203 nan 8.270 nan 0.000 0.436 179 R N -0.181 120.307 120.500 -0.020 0.000 2.096 179 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 179 R C 1.879 178.119 176.300 -0.101 0.000 1.127 179 R CA 1.899 57.974 56.100 -0.043 0.000 0.968 179 R CB -0.244 30.037 30.300 -0.031 0.000 0.861 179 R HN 0.280 nan 8.270 nan 0.000 0.440 180 E N -0.347 119.744 120.200 -0.182 0.000 2.158 180 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 180 E C -0.312 175.941 176.600 -0.577 0.000 0.982 180 E CA 0.979 57.138 56.400 -0.403 0.000 0.823 180 E CB 0.340 29.712 29.700 -0.546 0.000 0.766 180 E HN 0.443 nan 8.360 nan 0.000 0.468 181 H N -0.584 118.474 119.070 -0.020 0.000 2.423 181 H HA 0.221 4.777 4.556 -0.000 0.000 0.237 181 H C -2.057 173.258 175.328 -0.022 0.000 1.391 181 H CA -1.925 54.111 56.048 -0.020 0.000 1.453 181 H CB 1.253 31.001 29.762 -0.022 0.000 1.484 181 H HN 0.110 nan 8.280 nan 0.000 0.505 182 P HA -0.146 nan 4.420 nan 0.000 0.217 182 P C 0.814 178.128 177.300 0.023 0.000 1.148 182 P CA 1.301 64.413 63.100 0.021 0.000 0.828 182 P CB 0.499 32.202 31.700 0.004 0.000 0.783 183 D N -1.857 118.563 120.400 0.033 0.000 2.369 183 D HA 0.070 4.710 4.640 -0.000 0.000 0.211 183 D C 0.640 176.940 176.300 0.001 0.000 1.077 183 D CA -0.173 53.836 54.000 0.014 0.000 0.842 183 D CB -0.217 40.592 40.800 0.015 0.000 0.947 183 D HN 0.110 nan 8.370 nan 0.000 0.509 184 L N 1.684 122.915 121.223 0.013 0.000 2.490 184 L HA 0.024 4.364 4.340 -0.000 0.000 0.274 184 L C -0.228 176.590 176.870 -0.086 0.000 1.201 184 L CA 0.002 54.821 54.840 -0.035 0.000 0.869 184 L CB 0.870 42.908 42.059 -0.035 0.000 1.123 184 L HN -0.282 nan 8.230 nan 0.000 0.484 185 V N 6.770 126.603 119.914 -0.136 0.000 2.470 185 V HA 0.184 4.303 4.120 -0.000 0.000 0.276 185 V C -0.044 175.841 176.094 -0.349 0.000 1.040 185 V CA -0.240 61.904 62.300 -0.261 0.000 1.008 185 V CB 0.904 32.554 31.823 -0.288 0.000 0.990 185 V HN 0.607 nan 8.190 nan 0.000 0.477 186 L N 7.640 128.645 121.223 -0.364 0.000 2.415 186 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 186 L C -1.025 175.705 176.870 -0.232 0.000 0.984 186 L CA -0.266 54.425 54.840 -0.250 0.000 0.853 186 L CB 1.123 43.120 42.059 -0.104 0.000 1.215 186 L HN 0.511 nan 8.230 nan 0.000 0.419 187 Y N 2.865 123.163 120.300 -0.003 0.000 2.336 187 Y HA 0.320 4.870 4.550 -0.000 0.000 0.335 187 Y C 0.797 176.702 175.900 0.009 0.000 1.046 187 Y CA -0.309 57.791 58.100 0.001 0.000 1.198 187 Y CB 0.569 38.986 38.460 -0.073 0.000 1.182 187 Y HN 0.655 nan 8.280 nan 0.000 0.502 188 N N 1.470 120.306 118.700 0.226 0.000 2.475 188 N HA 0.172 4.912 4.740 -0.000 0.000 0.267 188 N C 0.989 176.588 175.510 0.148 0.000 1.169 188 N CA 0.443 53.605 53.050 0.186 0.000 0.947 188 N CB 0.903 39.536 38.487 0.242 0.000 1.061 188 N HN 0.874 nan 8.380 nan 0.000 0.466 189 G N 2.156 110.977 108.800 0.036 0.000 2.595 189 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.213 189 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.213 189 G C -0.366 174.437 174.900 -0.162 0.000 1.141 189 G CA 0.180 45.202 45.100 -0.129 0.000 0.806 189 G HN 0.541 nan 8.290 nan 0.000 0.530 190 Y N 2.234 122.591 120.300 0.095 0.000 2.454 190 Y HA 0.278 4.828 4.550 -0.000 0.000 0.345 190 Y C 0.821 176.806 175.900 0.142 0.000 0.970 190 Y CA -1.642 56.512 58.100 0.091 0.000 1.204 190 Y CB 1.203 39.716 38.460 0.088 0.000 1.122 190 Y HN 0.027 nan 8.280 nan 0.000 0.514 191 D N 0.975 121.532 120.400 0.262 0.000 2.133 191 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 191 D C 1.761 178.275 176.300 0.357 0.000 0.997 191 D CA 1.655 55.809 54.000 0.256 0.000 0.840 191 D CB 0.035 40.935 40.800 0.166 0.000 0.947 191 D HN 0.686 nan 8.370 nan 0.000 0.452 192 E N 1.110 121.473 120.200 0.272 0.000 2.463 192 E HA -0.145 4.204 4.350 -0.000 0.000 0.201 192 E C 1.649 178.364 176.600 0.192 0.000 1.045 192 E CA 0.559 57.080 56.400 0.200 0.000 0.872 192 E CB -0.474 29.289 29.700 0.106 0.000 0.797 192 E HN 0.582 nan 8.360 nan 0.000 0.538 193 I N -4.642 116.078 120.570 0.250 0.000 3.994 193 I HA 0.287 4.457 4.170 -0.000 0.000 0.323 193 I C 1.246 177.513 176.117 0.250 0.000 1.501 193 I CA -0.756 60.666 61.300 0.203 0.000 1.112 193 I CB -0.230 37.864 38.000 0.155 0.000 1.254 193 I HN -0.256 nan 8.210 nan 0.000 0.495 194 F N 3.260 123.319 119.950 0.181 0.000 2.045 194 F HA -0.326 4.201 4.527 -0.000 0.000 0.297 194 F C 2.493 178.372 175.800 0.131 0.000 1.114 194 F CA 2.597 60.708 58.000 0.185 0.000 1.207 194 F CB -0.288 38.891 39.000 0.299 0.000 0.964 194 F HN 0.240 nan 8.300 nan 0.000 0.486 195 A N -0.798 122.087 122.820 0.108 0.000 1.883 195 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 195 A C 2.369 179.910 177.584 -0.071 0.000 1.186 195 A CA 2.262 54.273 52.037 -0.043 0.000 0.624 195 A CB -1.352 17.682 19.000 0.056 0.000 0.822 195 A HN 0.461 nan 8.150 nan 0.000 0.444 196 S N -0.569 115.131 115.700 -0.000 0.000 2.402 196 S HA -0.017 4.453 4.470 -0.000 0.000 0.229 196 S C 2.007 176.598 174.600 -0.015 0.000 1.021 196 S CA 0.944 59.145 58.200 0.001 0.000 0.974 196 S CB -0.502 62.718 63.200 0.034 0.000 0.800 196 S HN 0.781 nan 8.310 nan 0.000 0.484 197 G N 1.745 110.532 108.800 -0.021 0.000 2.402 197 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 197 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 197 G C 1.311 176.155 174.900 -0.093 0.000 1.162 197 G CA 0.443 45.530 45.100 -0.022 0.000 0.777 197 G HN 0.423 nan 8.290 nan 0.000 0.539 198 L N -0.352 120.740 121.223 -0.218 0.000 2.046 198 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 198 L C 2.702 179.503 176.870 -0.115 0.000 1.077 198 L CA 0.535 55.242 54.840 -0.222 0.000 0.747 198 L CB -0.501 41.344 42.059 -0.357 0.000 0.896 198 L HN 0.210 nan 8.230 nan 0.000 0.432 199 L N 0.455 121.623 121.223 -0.091 0.000 2.079 199 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 199 L C 2.550 179.405 176.870 -0.025 0.000 1.081 199 L CA 1.973 56.785 54.840 -0.047 0.000 0.752 199 L CB -0.652 41.388 42.059 -0.032 0.000 0.896 199 L HN 0.156 nan 8.230 nan 0.000 0.433 200 A N -1.725 121.085 122.820 -0.016 0.000 2.066 200 A HA 0.322 4.642 4.320 -0.000 0.000 0.218 200 A C 1.885 179.472 177.584 0.005 0.000 1.157 200 A CA 1.215 53.257 52.037 0.009 0.000 0.670 200 A CB -0.505 18.512 19.000 0.029 0.000 0.804 200 A HN 0.698 nan 8.150 nan 0.000 0.453 201 G N -2.940 105.851 108.800 -0.016 0.000 3.254 201 G HA2 0.315 4.275 3.960 -0.000 0.000 0.219 201 G HA3 0.315 4.275 3.960 -0.000 0.000 0.219 201 G C 0.394 175.276 174.900 -0.029 0.000 0.964 201 G CA 0.067 45.157 45.100 -0.015 0.000 0.823 201 G HN 1.211 nan 8.290 nan 0.000 0.579 202 A N 1.153 123.949 122.820 -0.039 0.000 2.445 202 A HA 0.507 4.827 4.320 -0.000 0.000 0.242 202 A C 0.886 178.429 177.584 -0.068 0.000 1.075 202 A CA 1.054 53.063 52.037 -0.048 0.000 0.777 202 A CB 0.264 19.244 19.000 -0.032 0.000 1.013 202 A HN 0.666 nan 8.150 nan 0.000 0.493 203 D N -0.023 120.335 120.400 -0.070 0.000 2.538 203 D HA 0.446 5.086 4.640 -0.000 0.000 0.231 203 D C 0.342 176.637 176.300 -0.009 0.000 1.229 203 D CA 0.543 54.510 54.000 -0.055 0.000 0.828 203 D CB -0.006 40.756 40.800 -0.063 0.000 1.035 203 D HN 0.907 nan 8.370 nan 0.000 0.495 204 G N -1.719 107.110 108.800 0.048 0.000 2.335 204 G HA2 0.578 4.538 3.960 -0.000 0.000 0.291 204 G HA3 0.578 4.538 3.960 -0.000 0.000 0.291 204 G C -1.077 174.077 174.900 0.422 0.000 1.261 204 G CA -0.313 44.930 45.100 0.238 0.000 0.871 204 G HN 0.613 nan 8.290 nan 0.000 0.491 205 G N -1.297 107.855 108.800 0.586 0.000 2.601 205 G HA2 0.621 4.581 3.960 -0.000 0.000 0.291 205 G HA3 0.621 4.581 3.960 -0.000 0.000 0.291 205 G C -1.874 173.187 174.900 0.268 0.000 1.456 205 G CA -0.573 44.848 45.100 0.535 0.000 0.804 205 G HN 0.829 nan 8.290 nan 0.000 0.499 206 I N 0.554 121.056 120.570 -0.113 0.000 2.499 206 I HA 0.698 4.868 4.170 -0.000 0.000 0.288 206 I C 0.250 175.860 176.117 -0.845 0.000 1.048 206 I CA -0.602 60.361 61.300 -0.562 0.000 1.062 206 I CB 2.406 39.927 38.000 -0.799 0.000 1.238 206 I HN 0.852 nan 8.210 nan 0.000 0.426 207 G N 2.498 110.374 108.800 -1.541 0.000 2.720 207 G HA2 0.359 4.319 3.960 -0.000 0.000 0.295 207 G HA3 0.359 4.319 3.960 -0.000 0.000 0.295 207 G C -0.037 174.333 174.900 -0.884 0.000 1.437 207 G CA -0.307 44.045 45.100 -1.247 0.000 0.886 207 G HN 0.483 nan 8.290 nan 0.000 0.509 208 S N -0.126 115.349 115.700 -0.374 0.000 2.368 208 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 208 S C 2.675 177.238 174.600 -0.062 0.000 1.029 208 S CA 2.035 60.151 58.200 -0.140 0.000 0.988 208 S CB -0.236 63.006 63.200 0.071 0.000 0.838 208 S HN 1.057 nan 8.310 nan 0.000 0.462 209 T N -0.844 113.701 114.554 -0.014 0.000 3.113 209 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 209 T C 1.302 176.126 174.700 0.207 0.000 1.143 209 T CA 0.469 62.638 62.100 0.115 0.000 1.090 209 T CB -0.529 68.447 68.868 0.180 0.000 0.922 209 T HN 0.298 nan 8.240 nan 0.000 0.521 210 Y N 2.493 122.701 120.300 -0.153 0.000 2.333 210 Y HA 0.034 4.584 4.550 -0.000 0.000 0.290 210 Y C 2.418 178.279 175.900 -0.064 0.000 1.144 210 Y CA -0.431 57.580 58.100 -0.149 0.000 1.228 210 Y CB -1.097 37.214 38.460 -0.248 0.000 0.985 210 Y HN 0.347 nan 8.280 nan 0.000 0.542 211 N N 0.688 119.469 118.700 0.136 0.000 2.205 211 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 211 N C 1.669 177.318 175.510 0.231 0.000 1.015 211 N CA 1.962 55.102 53.050 0.151 0.000 0.862 211 N CB -0.192 38.363 38.487 0.114 0.000 0.986 211 N HN 0.567 nan 8.380 nan 0.000 0.429 212 I N -2.611 118.058 120.570 0.164 0.000 4.139 212 I HA 0.255 4.424 4.170 -0.000 0.000 0.335 212 I C 0.925 176.997 176.117 -0.075 0.000 1.327 212 I CA 0.112 61.535 61.300 0.204 0.000 1.112 212 I CB 0.247 38.351 38.000 0.172 0.000 1.058 212 I HN -0.090 nan 8.210 nan 0.000 0.396 213 M N -0.689 118.690 119.600 -0.370 0.000 4.752 213 M HA 0.506 4.985 4.480 -0.000 0.000 0.582 213 M C 0.755 176.504 176.300 -0.918 0.000 2.135 213 M CA -0.115 54.468 55.300 -1.195 0.000 0.515 213 M CB -0.119 31.990 32.600 -0.819 0.000 1.472 213 M HN -0.071 nan 8.290 nan 0.000 0.624 214 G N 1.590 110.136 108.800 -0.423 0.000 2.450 214 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 214 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 214 G C 0.889 175.670 174.900 -0.198 0.000 1.130 214 G CA 1.433 46.420 45.100 -0.188 0.000 0.760 214 G HN 0.956 nan 8.290 nan 0.000 0.557 215 W N 0.738 121.990 121.300 -0.080 0.000 2.421 215 W HA 0.126 4.786 4.660 -0.000 0.000 0.270 215 W C 2.241 178.690 176.519 -0.117 0.000 1.233 215 W CA 0.466 57.758 57.345 -0.089 0.000 1.226 215 W CB -0.238 29.173 29.460 -0.081 0.000 1.121 215 W HN 0.030 nan 8.180 nan 0.000 0.579 216 R N -0.463 119.653 120.500 -0.640 0.000 2.073 216 R HA -0.123 4.216 4.340 -0.000 0.000 0.229 216 R C 2.072 178.088 176.300 -0.473 0.000 1.120 216 R CA 1.795 57.579 56.100 -0.526 0.000 0.967 216 R CB -0.907 28.925 30.300 -0.779 0.000 0.862 216 R HN 0.266 nan 8.270 nan 0.000 0.436 217 Y N 0.938 120.978 120.300 -0.433 0.000 2.242 217 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 217 Y C 2.595 178.381 175.900 -0.189 0.000 1.137 217 Y CA 0.915 58.697 58.100 -0.530 0.000 1.181 217 Y CB -0.129 37.589 38.460 -1.238 0.000 0.989 217 Y HN -0.013 nan 8.280 nan 0.000 0.527 218 Q N -0.464 119.318 119.800 -0.029 0.000 2.167 218 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 218 Q C 2.567 178.614 176.000 0.079 0.000 0.970 218 Q CA 1.302 57.140 55.803 0.057 0.000 0.855 218 Q CB -0.774 27.998 28.738 0.056 0.000 0.911 218 Q HN 0.603 nan 8.270 nan 0.000 0.438 219 G N 0.724 109.553 108.800 0.048 0.000 2.422 219 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 219 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 219 G C 1.549 176.486 174.900 0.061 0.000 1.140 219 G CA 0.280 45.412 45.100 0.053 0.000 0.775 219 G HN 0.263 nan 8.290 nan 0.000 0.545 220 I N 0.277 120.902 120.570 0.091 0.000 2.252 220 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 220 I C 2.744 178.945 176.117 0.141 0.000 1.102 220 I CA 0.362 61.747 61.300 0.143 0.000 1.385 220 I CB -0.174 38.005 38.000 0.298 0.000 1.064 220 I HN 0.014 nan 8.210 nan 0.000 0.414 221 V N 1.135 121.170 119.914 0.201 0.000 2.287 221 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 221 V C 2.538 178.674 176.094 0.070 0.000 1.053 221 V CA 2.092 64.469 62.300 0.127 0.000 1.027 221 V CB -0.696 31.226 31.823 0.166 0.000 0.646 221 V HN 0.420 nan 8.190 nan 0.000 0.447 222 K N 0.083 120.526 120.400 0.071 0.000 2.026 222 K HA -0.183 4.136 4.320 -0.000 0.000 0.208 222 K C 2.222 178.843 176.600 0.035 0.000 1.048 222 K CA 1.569 57.884 56.287 0.048 0.000 0.929 222 K CB -0.367 32.161 32.500 0.047 0.000 0.713 222 K HN 0.417 nan 8.250 nan 0.000 0.439 223 A N 1.375 124.218 122.820 0.038 0.000 1.883 223 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 223 A C 2.129 179.724 177.584 0.018 0.000 1.186 223 A CA 1.476 53.529 52.037 0.026 0.000 0.624 223 A CB -0.672 18.345 19.000 0.027 0.000 0.822 223 A HN 0.338 nan 8.150 nan 0.000 0.444 224 L N -0.919 120.314 121.223 0.016 0.000 2.093 224 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 224 L C 2.611 179.482 176.870 0.002 0.000 1.085 224 L CA 1.750 56.591 54.840 0.001 0.000 0.755 224 L CB -0.400 41.650 42.059 -0.016 0.000 0.904 224 L HN 0.464 nan 8.230 nan 0.000 0.435 225 K N 0.643 121.048 120.400 0.008 0.000 2.148 225 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 225 K C 1.488 178.093 176.600 0.008 0.000 1.050 225 K CA 1.269 57.561 56.287 0.008 0.000 0.942 225 K CB 0.159 32.668 32.500 0.015 0.000 0.724 225 K HN 0.390 nan 8.250 nan 0.000 0.446 226 E N -0.970 119.236 120.200 0.010 0.000 2.479 226 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 226 E C 0.507 177.111 176.600 0.006 0.000 1.049 226 E CA 0.342 56.748 56.400 0.009 0.000 0.870 226 E CB 0.616 30.323 29.700 0.011 0.000 0.944 226 E HN 0.519 nan 8.360 nan 0.000 0.492 227 G N 2.789 111.592 108.800 0.005 0.000 2.147 227 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 227 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 227 G C -0.154 174.749 174.900 0.004 0.000 1.005 227 G CA 0.321 45.423 45.100 0.003 0.000 0.713 227 G HN 0.280 nan 8.290 nan 0.000 0.515 228 D N 0.830 121.234 120.400 0.007 0.000 2.564 228 D HA 0.336 4.975 4.640 -0.000 0.000 0.226 228 D C 1.915 178.220 176.300 0.008 0.000 1.149 228 D CA -0.816 53.189 54.000 0.008 0.000 0.994 228 D CB -0.214 40.592 40.800 0.010 0.000 1.029 228 D HN 0.090 nan 8.370 nan 0.000 0.517 229 I N 1.702 122.276 120.570 0.005 0.000 2.163 229 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 229 I C 2.174 178.295 176.117 0.007 0.000 1.085 229 I CA 1.193 62.496 61.300 0.005 0.000 1.347 229 I CB -0.786 37.216 38.000 0.003 0.000 1.044 229 I HN 0.462 nan 8.210 nan 0.000 0.408 230 Q N 0.068 119.872 119.800 0.006 0.000 2.077 230 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 230 Q C 2.212 178.216 176.000 0.008 0.000 0.989 230 Q CA 2.370 58.177 55.803 0.007 0.000 0.853 230 Q CB -0.319 28.422 28.738 0.006 0.000 0.907 230 Q HN 0.499 nan 8.270 nan 0.000 0.418 231 T N 0.724 115.283 114.554 0.009 0.000 2.788 231 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 231 T C 1.871 176.578 174.700 0.011 0.000 1.044 231 T CA 1.132 63.238 62.100 0.010 0.000 1.139 231 T CB -0.260 68.616 68.868 0.013 0.000 0.867 231 T HN 0.405 nan 8.240 nan 0.000 0.454 232 A N 1.467 124.296 122.820 0.015 0.000 1.877 232 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 232 A C 2.296 179.891 177.584 0.020 0.000 1.186 232 A CA 1.536 53.586 52.037 0.022 0.000 0.620 232 A CB -0.632 18.380 19.000 0.021 0.000 0.822 232 A HN 0.539 nan 8.150 nan 0.000 0.443 233 Q N -0.368 119.441 119.800 0.015 0.000 2.050 233 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 233 Q C 2.113 178.117 176.000 0.007 0.000 0.980 233 Q CA 1.651 57.462 55.803 0.014 0.000 0.840 233 Q CB -0.221 28.523 28.738 0.011 0.000 0.898 233 Q HN 0.642 nan 8.270 nan 0.000 0.424 234 K N 0.551 120.953 120.400 0.003 0.000 2.063 234 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 234 K C 2.130 178.721 176.600 -0.016 0.000 1.048 234 K CA 1.030 57.316 56.287 -0.002 0.000 0.928 234 K CB -0.147 32.354 32.500 0.001 0.000 0.713 234 K HN 0.179 nan 8.250 nan 0.000 0.442 235 L N 0.688 121.896 121.223 -0.025 0.000 2.056 235 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 235 L C 2.740 179.553 176.870 -0.095 0.000 1.078 235 L CA 1.090 55.889 54.840 -0.069 0.000 0.749 235 L CB -0.356 41.658 42.059 -0.075 0.000 0.901 235 L HN 0.184 nan 8.230 nan 0.000 0.433 236 Q N -0.077 119.701 119.800 -0.037 0.000 2.084 236 Q HA -0.169 4.170 4.340 -0.000 0.000 0.202 236 Q C 2.061 178.056 176.000 -0.008 0.000 0.978 236 Q CA 2.322 58.122 55.803 -0.004 0.000 0.844 236 Q CB -0.332 28.442 28.738 0.060 0.000 0.898 236 Q HN 0.337 nan 8.270 nan 0.000 0.426 237 T N 0.985 115.535 114.554 -0.007 0.000 2.708 237 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 237 T C 1.380 176.071 174.700 -0.016 0.000 1.037 237 T CA 1.413 63.511 62.100 -0.003 0.000 1.146 237 T CB -0.197 68.672 68.868 0.000 0.000 0.865 237 T HN 0.314 nan 8.240 nan 0.000 0.435 238 E N 0.564 120.743 120.200 -0.035 0.000 2.110 238 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 238 E C 2.559 179.121 176.600 -0.064 0.000 0.988 238 E CA 0.642 57.016 56.400 -0.043 0.000 0.804 238 E CB -0.674 28.995 29.700 -0.051 0.000 0.745 238 E HN 0.498 nan 8.360 nan 0.000 0.458 239 C N 1.303 120.538 119.300 -0.109 0.000 2.429 239 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 239 C C 2.343 177.329 174.990 -0.006 0.000 1.262 239 C CA 0.611 59.561 59.018 -0.113 0.000 1.733 239 C CB -1.094 26.521 27.740 -0.208 0.000 2.010 239 C HN 0.404 nan 8.230 nan 0.000 0.483 240 N N 0.779 119.486 118.700 0.011 0.000 2.331 240 N HA -0.065 4.674 4.740 -0.000 0.000 0.180 240 N C 1.673 177.193 175.510 0.017 0.000 1.019 240 N CA 0.897 53.965 53.050 0.030 0.000 0.881 240 N CB -0.287 38.220 38.487 0.033 0.000 0.972 240 N HN 0.565 nan 8.380 nan 0.000 0.435 241 K N 0.045 120.449 120.400 0.006 0.000 2.097 241 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 241 K C 1.750 178.355 176.600 0.008 0.000 1.050 241 K CA 0.742 57.033 56.287 0.007 0.000 0.938 241 K CB -0.039 32.464 32.500 0.005 0.000 0.718 241 K HN -0.022 nan 8.250 nan 0.000 0.442 242 V N 1.765 121.683 119.914 0.007 0.000 2.307 242 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 242 V C 2.156 178.259 176.094 0.015 0.000 1.045 242 V CA 1.552 63.859 62.300 0.012 0.000 1.024 242 V CB -0.355 31.474 31.823 0.009 0.000 0.651 242 V HN 0.269 nan 8.190 nan 0.000 0.449 243 I N 0.192 120.779 120.570 0.028 0.000 2.264 243 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 243 I C 2.279 178.397 176.117 0.003 0.000 1.111 243 I CA 1.584 62.903 61.300 0.031 0.000 1.382 243 I CB -0.537 37.499 38.000 0.060 0.000 1.060 243 I HN 0.322 nan 8.210 nan 0.000 0.418 244 D N 0.773 121.173 120.400 0.001 0.000 2.116 244 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 244 D C 1.968 178.248 176.300 -0.033 0.000 0.998 244 D CA 1.235 55.228 54.000 -0.011 0.000 0.836 244 D CB -0.330 40.469 40.800 -0.001 0.000 0.951 244 D HN 0.169 nan 8.370 nan 0.000 0.449 245 L N 0.469 121.673 121.223 -0.033 0.000 2.017 245 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 245 L C 2.145 178.940 176.870 -0.126 0.000 1.073 245 L CA 1.454 56.252 54.840 -0.070 0.000 0.745 245 L CB -0.630 41.409 42.059 -0.033 0.000 0.894 245 L HN 0.056 nan 8.230 nan 0.000 0.432 246 L N -0.904 120.273 121.223 -0.077 0.000 2.079 246 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 246 L C 2.533 179.335 176.870 -0.114 0.000 1.081 246 L CA 1.427 56.216 54.840 -0.084 0.000 0.752 246 L CB -0.514 41.527 42.059 -0.029 0.000 0.896 246 L HN 0.318 nan 8.230 nan 0.000 0.433 247 I N -0.457 120.058 120.570 -0.091 0.000 2.315 247 I HA -0.261 3.908 4.170 -0.000 0.000 0.248 247 I C 2.497 178.546 176.117 -0.112 0.000 1.117 247 I CA 1.232 62.480 61.300 -0.087 0.000 1.404 247 I CB -0.198 37.770 38.000 -0.055 0.000 1.071 247 I HN 0.229 nan 8.210 nan 0.000 0.419 248 K N 0.235 120.542 120.400 -0.155 0.000 2.062 248 K HA -0.125 4.194 4.320 -0.000 0.000 0.205 248 K C 2.148 178.522 176.600 -0.377 0.000 1.051 248 K CA 1.987 58.154 56.287 -0.201 0.000 0.941 248 K CB -0.293 32.085 32.500 -0.203 0.000 0.719 248 K HN 0.439 nan 8.250 nan 0.000 0.440 249 T N -2.066 112.164 114.554 -0.539 0.000 2.985 249 T HA 0.118 4.467 4.350 -0.000 0.000 0.266 249 T C 0.833 175.426 174.700 -0.178 0.000 1.076 249 T CA 0.500 62.278 62.100 -0.537 0.000 1.135 249 T CB 0.146 68.746 68.868 -0.446 0.000 0.890 249 T HN 0.296 nan 8.240 nan 0.000 0.480 250 G N 0.382 109.093 108.800 -0.148 0.000 3.363 250 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.685 250 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.685 250 G C 0.185 175.000 174.900 -0.143 0.000 1.199 250 G CA -0.374 44.662 45.100 -0.106 0.000 0.946 250 G HN 0.268 nan 8.290 nan 0.000 0.558 251 I N 2.023 122.464 120.570 -0.216 0.000 2.113 251 I HA -0.134 4.036 4.170 -0.000 0.000 0.238 251 I C 2.620 178.702 176.117 -0.059 0.000 1.070 251 I CA 1.515 62.707 61.300 -0.181 0.000 1.332 251 I CB -0.391 37.458 38.000 -0.253 0.000 1.044 251 I HN 0.513 nan 8.210 nan 0.000 0.402 252 F N 1.576 121.434 119.950 -0.153 0.000 2.102 252 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 252 F C 2.754 178.455 175.800 -0.164 0.000 1.105 252 F CA 1.389 59.270 58.000 -0.197 0.000 1.239 252 F CB -1.262 37.524 39.000 -0.358 0.000 0.991 252 F HN 0.145 nan 8.300 nan 0.000 0.474 253 R N 0.308 120.808 120.500 -0.001 0.000 2.115 253 R HA 0.022 4.362 4.340 -0.000 0.000 0.230 253 R C 2.392 178.699 176.300 0.011 0.000 1.111 253 R CA 1.374 57.472 56.100 -0.003 0.000 0.976 253 R CB -1.484 28.813 30.300 -0.005 0.000 0.870 253 R HN 0.290 nan 8.270 nan 0.000 0.445 254 G N 2.053 110.854 108.800 0.001 0.000 2.402 254 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 254 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 254 G C 1.566 176.492 174.900 0.044 0.000 1.162 254 G CA 0.550 45.658 45.100 0.013 0.000 0.777 254 G HN 0.157 nan 8.290 nan 0.000 0.539 255 L N -0.031 121.222 121.223 0.050 0.000 2.017 255 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 255 L C 2.986 179.884 176.870 0.047 0.000 1.073 255 L CA 1.386 56.265 54.840 0.065 0.000 0.745 255 L CB -0.316 41.792 42.059 0.082 0.000 0.894 255 L HN 0.168 nan 8.230 nan 0.000 0.432 256 K N -0.703 119.710 120.400 0.022 0.000 2.097 256 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 256 K C 2.054 178.646 176.600 -0.012 0.000 1.049 256 K CA 1.785 58.065 56.287 -0.011 0.000 0.933 256 K CB -0.240 32.240 32.500 -0.033 0.000 0.717 256 K HN 0.306 nan 8.250 nan 0.000 0.442 257 T N 0.882 115.435 114.554 -0.001 0.000 2.777 257 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 257 T C 1.996 176.712 174.700 0.026 0.000 1.040 257 T CA 1.021 63.105 62.100 -0.027 0.000 1.141 257 T CB -0.114 68.778 68.868 0.041 0.000 0.868 257 T HN -0.055 nan 8.240 nan 0.000 0.444 258 V N 1.608 121.595 119.914 0.123 0.000 2.343 258 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 258 V C 2.470 178.631 176.094 0.113 0.000 1.051 258 V CA 1.455 63.871 62.300 0.194 0.000 1.036 258 V CB -0.658 31.259 31.823 0.157 0.000 0.654 258 V HN 0.443 nan 8.190 nan 0.000 0.451 259 L N -0.509 120.738 121.223 0.040 0.000 2.131 259 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 259 L C 2.566 179.387 176.870 -0.081 0.000 1.092 259 L CA 1.823 56.633 54.840 -0.051 0.000 0.759 259 L CB -0.781 41.244 42.059 -0.056 0.000 0.903 259 L HN 0.480 nan 8.230 nan 0.000 0.435 260 H N -0.547 118.418 119.070 -0.176 0.000 2.353 260 H HA -0.211 4.345 4.556 -0.000 0.000 0.300 260 H C 1.896 177.094 175.328 -0.217 0.000 1.090 260 H CA 1.851 57.751 56.048 -0.248 0.000 1.327 260 H CB -0.156 29.379 29.762 -0.378 0.000 1.383 260 H HN 0.227 nan 8.280 nan 0.000 0.508 261 Y N -0.310 119.915 120.300 -0.125 0.000 2.509 261 Y HA -0.019 4.530 4.550 -0.000 0.000 0.293 261 Y C 1.930 177.745 175.900 -0.141 0.000 1.133 261 Y CA 0.752 58.754 58.100 -0.163 0.000 1.283 261 Y CB -0.244 38.196 38.460 -0.034 0.000 1.001 261 Y HN 0.305 nan 8.280 nan 0.000 0.555 262 M N -0.533 119.055 119.600 -0.020 0.000 2.494 262 M HA 0.028 4.507 4.480 -0.000 0.000 0.232 262 M C -0.325 175.870 176.300 -0.175 0.000 1.137 262 M CA 0.488 55.737 55.300 -0.086 0.000 1.012 262 M CB 0.208 32.715 32.600 -0.156 0.000 1.567 262 M HN 0.062 nan 8.290 nan 0.000 0.486 263 D N -0.189 120.102 120.400 -0.182 0.000 2.870 263 D HA -0.141 4.499 4.640 -0.000 0.000 0.228 263 D C 0.677 176.869 176.300 -0.179 0.000 1.147 263 D CA 0.360 54.255 54.000 -0.174 0.000 0.757 263 D CB -1.351 39.379 40.800 -0.117 0.000 1.091 263 D HN 0.240 nan 8.370 nan 0.000 0.429 264 V N -1.056 118.724 119.914 -0.223 0.000 2.806 264 V HA 0.041 4.161 4.120 -0.000 0.000 0.239 264 V C 1.167 177.190 176.094 -0.119 0.000 1.113 264 V CA 0.508 62.671 62.300 -0.228 0.000 1.137 264 V CB 0.769 32.346 31.823 -0.409 0.000 0.865 264 V HN 0.067 nan 8.190 nan 0.000 0.482 265 V N 0.895 120.760 119.914 -0.082 0.000 2.394 265 V HA 0.289 4.409 4.120 -0.000 0.000 0.282 265 V C 1.180 177.321 176.094 0.078 0.000 1.031 265 V CA 0.227 62.512 62.300 -0.025 0.000 0.881 265 V CB 1.320 33.120 31.823 -0.039 0.000 0.982 265 V HN 0.344 nan 8.190 nan 0.000 0.451 266 S N 3.619 119.346 115.700 0.046 0.000 2.345 266 S HA -0.016 4.454 4.470 -0.000 0.000 0.220 266 S C 0.587 175.194 174.600 0.012 0.000 1.031 266 S CA 0.931 59.180 58.200 0.081 0.000 0.996 266 S CB 0.144 63.360 63.200 0.028 0.000 0.882 266 S HN 0.545 nan 8.310 nan 0.000 0.445 267 V N 3.616 123.492 119.914 -0.062 0.000 2.409 267 V HA 0.292 4.412 4.120 -0.000 0.000 0.290 267 V C -2.269 173.748 176.094 -0.128 0.000 1.017 267 V CA -1.616 60.599 62.300 -0.142 0.000 0.841 267 V CB 1.699 33.490 31.823 -0.053 0.000 1.003 267 V HN 0.176 nan 8.190 nan 0.000 0.426 268 P HA 0.140 nan 4.420 nan 0.000 0.254 268 P C -0.099 177.171 177.300 -0.050 0.000 1.631 268 P CA 0.097 63.118 63.100 -0.131 0.000 0.861 268 P CB 0.197 31.782 31.700 -0.191 0.000 1.663 269 L N -0.229 120.998 121.223 0.006 0.000 2.379 269 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 269 L C 0.781 177.760 176.870 0.182 0.000 1.084 269 L CA -0.620 54.264 54.840 0.074 0.000 0.802 269 L CB 1.000 43.104 42.059 0.075 0.000 1.175 269 L HN 0.056 nan 8.230 nan 0.000 0.448 270 C N 0.953 120.355 119.300 0.170 0.000 2.505 270 C HA 0.505 4.964 4.460 -0.000 0.000 0.358 270 C C 0.436 175.561 174.990 0.225 0.000 1.226 270 C CA -0.839 58.321 59.018 0.236 0.000 1.900 270 C CB 1.766 29.535 27.740 0.047 0.000 2.306 270 C HN 0.735 nan 8.230 nan 0.000 0.512 271 R N 1.314 121.952 120.500 0.230 0.000 2.410 271 R HA 0.263 4.603 4.340 -0.000 0.000 0.288 271 R C -0.182 176.238 176.300 0.201 0.000 1.051 271 R CA -0.502 55.630 56.100 0.053 0.000 1.021 271 R CB 0.581 30.799 30.300 -0.136 0.000 1.032 271 R HN 0.528 nan 8.270 nan 0.000 0.481 272 K N 3.005 123.452 120.400 0.078 0.000 2.380 272 K HA 0.018 4.338 4.320 -0.000 0.000 0.267 272 K C -1.354 175.252 176.600 0.011 0.000 0.990 272 K CA -1.060 55.262 56.287 0.058 0.000 0.946 272 K CB 0.322 32.831 32.500 0.015 0.000 0.937 272 K HN 0.488 nan 8.250 nan 0.000 0.491 273 P HA -0.045 nan 4.420 nan 0.000 0.239 273 P C -0.184 177.083 177.300 -0.055 0.000 1.184 273 P CA 0.266 63.317 63.100 -0.082 0.000 0.760 273 P CB 0.128 31.749 31.700 -0.132 0.000 0.884 274 F N 1.431 121.413 119.950 0.054 0.000 2.538 274 F HA 0.345 4.872 4.527 -0.000 0.000 0.371 274 F C 1.786 177.617 175.800 0.051 0.000 1.087 274 F CA 0.331 58.370 58.000 0.066 0.000 1.250 274 F CB 0.221 39.290 39.000 0.114 0.000 1.110 274 F HN -0.096 nan 8.300 nan 0.000 0.570 275 G N 3.739 112.689 108.800 0.250 0.000 2.531 275 G HA2 0.602 4.561 3.960 -0.000 0.000 0.313 275 G HA3 0.602 4.561 3.960 -0.000 0.000 0.313 275 G C -2.608 172.375 174.900 0.138 0.000 1.238 275 G CA -1.330 43.861 45.100 0.151 0.000 0.994 275 G HN 0.416 nan 8.290 nan 0.000 0.493 276 P HA 0.267 nan 4.420 nan 0.000 0.276 276 P C -0.142 177.215 177.300 0.094 0.000 1.261 276 P CA -0.375 62.773 63.100 0.080 0.000 0.800 276 P CB 1.157 32.892 31.700 0.059 0.000 1.066 277 V N 1.279 121.248 119.914 0.091 0.000 2.811 277 V HA 0.013 4.133 4.120 -0.000 0.000 0.302 277 V C 0.952 177.141 176.094 0.159 0.000 1.063 277 V CA 0.135 62.515 62.300 0.134 0.000 1.088 277 V CB 0.147 32.048 31.823 0.130 0.000 0.982 277 V HN 0.594 nan 8.190 nan 0.000 0.485 278 D N 2.935 123.481 120.400 0.244 0.000 2.339 278 D HA 0.051 4.691 4.640 -0.000 0.000 0.256 278 D C 1.225 177.582 176.300 0.095 0.000 1.214 278 D CA 0.087 54.173 54.000 0.144 0.000 0.877 278 D CB 0.990 41.852 40.800 0.102 0.000 1.111 278 D HN 0.651 nan 8.370 nan 0.000 0.478 279 E N 2.778 123.006 120.200 0.046 0.000 2.284 279 E HA -0.272 4.078 4.350 -0.000 0.000 0.200 279 E C 1.649 178.249 176.600 -0.000 0.000 1.008 279 E CA 1.039 57.465 56.400 0.043 0.000 0.829 279 E CB 0.034 29.751 29.700 0.028 0.000 0.744 279 E HN 0.618 nan 8.360 nan 0.000 0.491 280 K N -0.044 120.285 120.400 -0.118 0.000 2.362 280 K HA -0.148 4.172 4.320 -0.000 0.000 0.200 280 K C 1.039 177.526 176.600 -0.188 0.000 1.046 280 K CA 1.181 57.346 56.287 -0.204 0.000 0.952 280 K CB -0.079 32.214 32.500 -0.344 0.000 0.753 280 K HN 0.150 nan 8.250 nan 0.000 0.466 281 Y N 1.283 121.611 120.300 0.046 0.000 2.500 281 Y HA 0.207 4.757 4.550 -0.000 0.000 0.270 281 Y C 1.819 177.761 175.900 0.070 0.000 1.134 281 Y CA -0.345 57.786 58.100 0.052 0.000 1.293 281 Y CB -0.053 38.440 38.460 0.054 0.000 1.063 281 Y HN -0.097 nan 8.280 nan 0.000 0.534 282 L N 0.341 121.693 121.223 0.215 0.000 2.013 282 L HA -0.213 4.126 4.340 -0.000 0.000 0.212 282 L C -0.378 176.553 176.870 0.101 0.000 1.073 282 L CA 1.584 56.548 54.840 0.207 0.000 0.753 282 L CB -1.784 40.395 42.059 0.200 0.000 0.890 282 L HN 0.167 nan 8.230 nan 0.000 0.432 283 P HA -0.189 nan 4.420 nan 0.000 0.215 283 P C 1.325 178.627 177.300 0.003 0.000 1.157 283 P CA 1.419 64.520 63.100 0.000 0.000 0.874 283 P CB 0.030 31.738 31.700 0.012 0.000 0.790 284 E N -0.699 119.539 120.200 0.063 0.000 2.077 284 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 284 E C 2.058 178.694 176.600 0.060 0.000 0.989 284 E CA 0.888 57.328 56.400 0.067 0.000 0.800 284 E CB -0.658 29.110 29.700 0.114 0.000 0.746 284 E HN 0.232 nan 8.360 nan 0.000 0.452 285 L N 0.978 122.261 121.223 0.101 0.000 2.093 285 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 285 L C 2.633 179.549 176.870 0.076 0.000 1.085 285 L CA 1.128 56.051 54.840 0.139 0.000 0.755 285 L CB -0.288 41.920 42.059 0.248 0.000 0.904 285 L HN 0.054 nan 8.230 nan 0.000 0.435 286 K N 0.338 120.644 120.400 -0.156 0.000 2.057 286 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 286 K C 2.165 178.634 176.600 -0.218 0.000 1.050 286 K CA 1.189 57.147 56.287 -0.548 0.000 0.935 286 K CB -0.050 31.948 32.500 -0.838 0.000 0.715 286 K HN 0.242 nan 8.250 nan 0.000 0.439 287 A N 1.306 124.059 122.820 -0.113 0.000 1.933 287 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 287 A C 2.017 179.600 177.584 -0.000 0.000 1.175 287 A CA 1.294 53.302 52.037 -0.048 0.000 0.628 287 A CB -0.590 18.397 19.000 -0.022 0.000 0.814 287 A HN 0.393 nan 8.150 nan 0.000 0.444 288 L N -0.174 121.064 121.223 0.025 0.000 2.046 288 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 288 L C 2.616 179.539 176.870 0.089 0.000 1.077 288 L CA 2.206 57.082 54.840 0.060 0.000 0.747 288 L CB -0.886 41.216 42.059 0.072 0.000 0.896 288 L HN 0.334 nan 8.230 nan 0.000 0.432 289 A N -1.032 121.844 122.820 0.094 0.000 1.902 289 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 289 A C 2.134 179.777 177.584 0.099 0.000 1.181 289 A CA 1.648 53.762 52.037 0.129 0.000 0.623 289 A CB -0.554 18.547 19.000 0.168 0.000 0.818 289 A HN 0.618 nan 8.150 nan 0.000 0.443 290 Q N -0.494 119.333 119.800 0.044 0.000 2.030 290 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 290 Q C 2.278 178.311 176.000 0.054 0.000 0.986 290 Q CA 2.020 57.841 55.803 0.031 0.000 0.843 290 Q CB -0.668 28.067 28.738 -0.005 0.000 0.904 290 Q HN 0.928 nan 8.270 nan 0.000 0.420 291 Q N 0.570 120.406 119.800 0.060 0.000 2.061 291 Q HA -0.168 4.171 4.340 -0.000 0.000 0.204 291 Q C 2.241 178.315 176.000 0.122 0.000 0.984 291 Q CA 1.230 57.077 55.803 0.074 0.000 0.846 291 Q CB -0.140 28.639 28.738 0.068 0.000 0.902 291 Q HN 0.355 nan 8.270 nan 0.000 0.421 292 L N -0.137 121.192 121.223 0.177 0.000 2.046 292 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 292 L C 2.702 179.722 176.870 0.250 0.000 1.077 292 L CA 1.208 56.239 54.840 0.317 0.000 0.747 292 L CB -0.361 41.928 42.059 0.383 0.000 0.896 292 L HN 0.399 nan 8.230 nan 0.000 0.432 293 M N -1.164 118.534 119.600 0.163 0.000 2.175 293 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 293 M C 2.346 178.652 176.300 0.010 0.000 1.063 293 M CA 1.399 56.749 55.300 0.084 0.000 1.119 293 M CB -0.291 32.357 32.600 0.081 0.000 1.377 293 M HN 0.244 nan 8.290 nan 0.000 0.415 294 Q N 0.200 120.015 119.800 0.025 0.000 2.119 294 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 294 Q C 1.715 177.702 176.000 -0.022 0.000 0.972 294 Q CA 1.351 57.154 55.803 -0.001 0.000 0.847 294 Q CB -0.511 28.235 28.738 0.013 0.000 0.903 294 Q HN 0.633 nan 8.270 nan 0.000 0.433 295 E N 0.659 120.864 120.200 0.008 0.000 2.265 295 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 295 E C 0.283 176.779 176.600 -0.173 0.000 0.996 295 E CA 0.270 56.670 56.400 -0.001 0.000 0.832 295 E CB 0.327 30.124 29.700 0.162 0.000 0.756 295 E HN 0.192 nan 8.360 nan 0.000 0.491 296 R N 0.000 120.328 120.500 -0.286 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 296 R CA 0.000 55.824 56.100 -0.459 0.000 0.921 296 R CB 0.000 29.969 30.300 -0.552 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535