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 2au1_1_A DATA FIRST_RESID 48 DATA SEQUENCE VTSVWTKGVT PPANFTQGED VFHAPYVANQ GWYDITKTFN GKDDLLCGAA DATA SEQUENCE TAGNMLHWWF DQNKDQIKRY LEEHPEKQKI NFNGEQMFDV KEAIDTKNHQ DATA SEQUENCE LDSKLFEYFK EKAFPYLSTK HLGVFPDHVI DMFINGYRLS LTNHGPTPVK DATA SEQUENCE EGSKDPRGGI FDAVFTRGDQ SKLLTSRHDF KEKNLKEISD LIKKELTEGK DATA SEQUENCE ALGLSHTYAN VRINHVINLW GADFDSNGNL KAIYVTDSDS NASIGMKKYF DATA SEQUENCE VGVNSAGKVA ISAKEIKEDN IGAQVLGLFT LSTGQDSWNQ TN 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 48 V HA 0.000 nan 4.120 nan 0.000 0.244 48 V C 0.000 176.164 176.094 0.117 0.000 1.182 48 V CA 0.000 62.348 62.300 0.080 0.000 1.235 48 V CB 0.000 31.857 31.823 0.056 0.000 1.184 49 T N 3.575 118.213 114.554 0.140 0.000 2.939 49 T HA 0.491 4.841 4.350 0.001 0.000 0.319 49 T C 0.488 175.349 174.700 0.268 0.000 1.082 49 T CA 1.272 63.473 62.100 0.167 0.000 1.133 49 T CB 0.385 69.329 68.868 0.128 0.000 1.019 49 T HN 2.190 nan 8.240 nan 0.000 0.548 50 S N 2.662 118.514 115.700 0.253 0.000 2.569 50 S HA 0.764 5.235 4.470 0.001 0.000 0.280 50 S C -1.209 173.563 174.600 0.286 0.000 1.111 50 S CA -0.867 57.500 58.200 0.278 0.000 0.887 50 S CB 1.856 65.193 63.200 0.228 0.000 1.095 50 S HN 0.611 nan 8.310 nan 0.000 0.476 51 V N 1.531 121.591 119.914 0.244 0.000 2.577 51 V HA 0.549 4.670 4.120 0.001 0.000 0.303 51 V C -1.383 174.731 176.094 0.033 0.000 1.042 51 V CA -0.527 61.901 62.300 0.213 0.000 0.872 51 V CB 1.272 33.231 31.823 0.227 0.000 0.998 51 V HN 0.986 nan 8.190 nan 0.000 0.423 52 W N 1.290 122.675 121.300 0.142 0.000 2.647 52 W HA 0.616 5.276 4.660 0.001 0.000 0.353 52 W C 0.696 177.315 176.519 0.167 0.000 1.080 52 W CA -0.416 57.015 57.345 0.145 0.000 1.208 52 W CB 1.324 30.849 29.460 0.109 0.000 1.396 52 W HN 0.431 nan 8.180 nan 0.000 0.573 53 T N 2.377 117.194 114.554 0.439 0.000 2.932 53 T HA -0.029 4.322 4.350 0.001 0.000 0.312 53 T C 0.247 175.212 174.700 0.442 0.000 1.071 53 T CA -0.211 62.097 62.100 0.346 0.000 1.128 53 T CB 0.257 69.333 68.868 0.347 0.000 0.984 53 T HN 0.221 nan 8.240 nan 0.000 0.549 54 K N 1.495 122.162 120.400 0.445 0.000 2.511 54 K HA 0.141 4.461 4.320 0.001 0.000 0.280 54 K C 1.282 178.236 176.600 0.589 0.000 1.008 54 K CA 0.929 57.502 56.287 0.477 0.000 1.050 54 K CB -0.329 32.471 32.500 0.500 0.000 0.889 54 K HN 0.913 nan 8.250 nan 0.000 0.484 55 G N 2.097 111.125 108.800 0.380 0.000 2.148 55 G HA2 -0.228 3.732 3.960 0.001 0.000 0.254 55 G HA3 -0.228 3.732 3.960 0.001 0.000 0.254 55 G C -0.261 174.835 174.900 0.327 0.000 0.981 55 G CA 0.203 45.491 45.100 0.312 0.000 0.670 55 G HN 0.498 nan 8.290 nan 0.000 0.528 56 V N 1.002 121.128 119.914 0.353 0.000 2.417 56 V HA 0.582 4.703 4.120 0.001 0.000 0.291 56 V C 0.555 176.700 176.094 0.085 0.000 1.024 56 V CA -0.263 62.212 62.300 0.291 0.000 0.861 56 V CB 1.858 33.950 31.823 0.448 0.000 0.985 56 V HN 0.246 nan 8.190 nan 0.000 0.436 57 T N 7.646 122.194 114.554 -0.009 0.000 2.729 57 T HA 0.283 4.634 4.350 0.001 0.000 0.296 57 T C -2.460 171.982 174.700 -0.429 0.000 0.928 57 T CA -0.901 61.094 62.100 -0.176 0.000 1.045 57 T CB 0.949 69.754 68.868 -0.104 0.000 0.902 57 T HN 0.426 nan 8.240 nan 0.000 0.500 58 P HA 0.144 nan 4.420 nan 0.000 0.261 58 P C -2.281 174.638 177.300 -0.636 0.000 1.183 58 P CA -0.914 61.413 63.100 -1.288 0.000 0.761 58 P CB -0.276 30.625 31.700 -1.333 0.000 0.785 59 P HA 0.071 nan 4.420 nan 0.000 0.269 59 P C -0.005 177.131 177.300 -0.273 0.000 1.217 59 P CA 0.224 63.090 63.100 -0.390 0.000 0.783 59 P CB 0.533 31.846 31.700 -0.645 0.000 0.898 60 A N 1.801 124.493 122.820 -0.214 0.000 2.603 60 A HA 0.105 4.425 4.320 0.001 0.000 0.277 60 A C 0.533 178.051 177.584 -0.110 0.000 1.158 60 A CA -0.197 51.777 52.037 -0.105 0.000 0.962 60 A CB -0.523 18.422 19.000 -0.092 0.000 1.189 60 A HN 0.613 nan 8.150 nan 0.000 0.552 61 N N -0.305 118.258 118.700 -0.229 0.000 2.467 61 N HA 0.202 4.942 4.740 0.001 0.000 0.278 61 N C -0.828 174.490 175.510 -0.320 0.000 1.306 61 N CA -0.387 52.533 53.050 -0.216 0.000 0.905 61 N CB -0.323 38.048 38.487 -0.195 0.000 1.236 61 N HN 0.089 nan 8.380 nan 0.000 0.509 62 F N 1.482 121.265 119.950 -0.278 0.000 2.506 62 F HA 0.285 4.813 4.527 0.001 0.000 0.351 62 F C 1.075 176.483 175.800 -0.654 0.000 1.136 62 F CA 0.584 58.247 58.000 -0.561 0.000 1.298 62 F CB 0.967 39.586 39.000 -0.636 0.000 1.145 62 F HN -0.084 nan 8.300 nan 0.000 0.593 63 T N 2.229 116.384 114.554 -0.665 0.000 2.923 63 T HA 0.242 4.593 4.350 0.001 0.000 0.311 63 T C -1.114 173.434 174.700 -0.253 0.000 1.183 63 T CA -0.885 60.989 62.100 -0.377 0.000 1.020 63 T CB 1.715 70.416 68.868 -0.278 0.000 1.165 63 T HN 0.342 nan 8.240 nan 0.000 0.482 64 Q N 1.501 121.456 119.800 0.259 0.000 2.293 64 Q HA 0.572 4.912 4.340 0.001 0.000 0.263 64 Q C 0.306 176.493 176.000 0.312 0.000 1.002 64 Q CA -0.027 56.085 55.803 0.515 0.000 0.910 64 Q CB 0.327 29.332 28.738 0.445 0.000 1.185 64 Q HN 0.895 nan 8.270 nan 0.000 0.401 65 G N 2.852 111.878 108.800 0.378 0.000 2.568 65 G HA2 0.218 4.178 3.960 0.001 0.000 0.293 65 G HA3 0.218 4.178 3.960 0.001 0.000 0.293 65 G C -0.092 174.942 174.900 0.223 0.000 1.347 65 G CA -0.424 44.877 45.100 0.336 0.000 1.039 65 G HN 0.767 nan 8.290 nan 0.000 0.523 66 E N -0.351 119.948 120.200 0.164 0.000 2.097 66 E HA -0.093 4.257 4.350 0.001 0.000 0.196 66 E C 0.844 177.511 176.600 0.112 0.000 1.000 66 E CA 1.822 58.291 56.400 0.115 0.000 0.804 66 E CB 0.155 29.905 29.700 0.083 0.000 0.740 66 E HN 0.389 nan 8.360 nan 0.000 0.454 67 D N -1.128 119.346 120.400 0.123 0.000 2.480 67 D HA 0.170 4.811 4.640 0.001 0.000 0.243 67 D C -0.213 176.190 176.300 0.171 0.000 1.120 67 D CA 0.055 54.127 54.000 0.120 0.000 0.835 67 D CB 1.373 42.226 40.800 0.089 0.000 1.204 67 D HN 0.040 nan 8.370 nan 0.000 0.513 68 V N -0.017 120.032 119.914 0.225 0.000 3.188 68 V HA 0.511 4.631 4.120 0.001 0.000 0.305 68 V C -1.877 174.491 176.094 0.457 0.000 1.232 68 V CA -1.022 61.465 62.300 0.312 0.000 1.043 68 V CB 2.815 34.812 31.823 0.289 0.000 1.068 68 V HN -0.120 nan 8.190 nan 0.000 0.439 69 F N 6.067 126.183 119.950 0.277 0.000 2.405 69 F HA 0.755 5.283 4.527 0.000 0.000 0.355 69 F C -0.026 176.036 175.800 0.436 0.000 1.121 69 F CA -0.119 58.046 58.000 0.276 0.000 1.112 69 F CB 0.362 39.421 39.000 0.098 0.000 1.126 69 F HN 0.801 nan 8.300 nan 0.000 0.481 70 H N 3.522 122.639 119.070 0.079 0.000 2.977 70 H HA 0.828 5.385 4.556 0.001 0.000 0.350 70 H C -2.020 173.289 175.328 -0.033 0.000 1.238 70 H CA -1.611 54.560 56.048 0.205 0.000 1.124 70 H CB 1.298 31.140 29.762 0.133 0.000 1.866 70 H HN 0.630 nan 8.280 nan 0.000 0.550 71 A N 1.897 124.529 122.820 -0.314 0.000 2.363 71 A HA 0.491 4.811 4.320 0.001 0.000 0.296 71 A C -2.955 174.568 177.584 -0.102 0.000 1.237 71 A CA -1.717 49.945 52.037 -0.626 0.000 0.773 71 A CB 0.705 18.864 19.000 -1.402 0.000 1.153 71 A HN 0.425 nan 8.150 nan 0.000 0.473 72 P HA -0.061 nan 4.420 nan 0.000 0.264 72 P C -0.311 177.120 177.300 0.219 0.000 1.183 72 P CA 0.513 63.714 63.100 0.167 0.000 0.763 72 P CB 0.092 31.841 31.700 0.083 0.000 0.807 73 Y N 3.706 124.092 120.300 0.143 0.000 2.811 73 Y HA 0.150 4.700 4.550 0.001 0.000 0.334 73 Y C -0.248 175.519 175.900 -0.222 0.000 1.247 73 Y CA 0.529 58.587 58.100 -0.070 0.000 1.526 73 Y CB 0.311 38.677 38.460 -0.157 0.000 1.284 73 Y HN 0.072 nan 8.280 nan 0.000 0.586 74 V N 6.670 125.852 119.914 -1.220 0.000 2.569 74 V HA 0.537 4.657 4.120 0.001 0.000 0.301 74 V C -0.135 175.094 176.094 -1.441 0.000 1.044 74 V CA -0.790 60.916 62.300 -0.991 0.000 0.874 74 V CB 1.199 32.729 31.823 -0.488 0.000 1.002 74 V HN 1.034 nan 8.190 nan 0.000 0.424 75 A N 3.881 126.042 122.820 -1.099 0.000 2.406 75 A HA 0.470 4.790 4.320 0.001 0.000 0.243 75 A C 1.093 178.348 177.584 -0.547 0.000 1.082 75 A CA 0.240 51.800 52.037 -0.796 0.000 0.786 75 A CB -0.169 18.616 19.000 -0.357 0.000 1.029 75 A HN 1.141 nan 8.150 nan 0.000 0.495 76 N N -0.896 117.540 118.700 -0.440 0.000 2.753 76 N HA -0.181 4.559 4.740 0.001 0.000 0.251 76 N C 0.502 175.841 175.510 -0.284 0.000 1.097 76 N CA 1.455 54.335 53.050 -0.283 0.000 0.786 76 N CB -0.630 37.753 38.487 -0.173 0.000 1.137 76 N HN 0.707 nan 8.380 nan 0.000 0.566 77 Q N -0.188 119.349 119.800 -0.439 0.000 2.403 77 Q HA 0.283 4.623 4.340 0.001 0.000 0.203 77 Q C 1.583 177.506 176.000 -0.128 0.000 0.932 77 Q CA 1.174 56.807 55.803 -0.283 0.000 0.945 77 Q CB -0.142 28.403 28.738 -0.322 0.000 1.045 77 Q HN 0.600 nan 8.270 nan 0.000 0.511 78 G N -1.081 107.592 108.800 -0.211 0.000 2.254 78 G HA2 -0.177 3.783 3.960 0.001 0.000 0.225 78 G HA3 -0.177 3.783 3.960 0.001 0.000 0.225 78 G C -0.132 174.774 174.900 0.009 0.000 1.003 78 G CA 0.032 45.149 45.100 0.029 0.000 0.622 78 G HN 0.274 nan 8.290 nan 0.000 0.507 79 W N 0.120 121.098 121.300 -0.537 0.000 2.655 79 W HA 0.851 5.512 4.660 0.001 0.000 0.358 79 W C -0.852 175.192 176.519 -0.791 0.000 1.100 79 W CA -2.085 54.699 57.345 -0.935 0.000 1.195 79 W CB 0.421 29.096 29.460 -1.309 0.000 1.403 79 W HN 0.032 nan 8.180 nan 0.000 0.589 80 Y N 0.375 120.625 120.300 -0.083 0.000 2.545 80 Y HA 0.296 4.846 4.550 0.001 0.000 0.348 80 Y C -0.510 175.541 175.900 0.251 0.000 1.002 80 Y CA -1.002 57.187 58.100 0.147 0.000 1.039 80 Y CB 2.085 40.733 38.460 0.314 0.000 1.271 80 Y HN 0.376 nan 8.280 nan 0.000 0.467 81 D N 1.670 122.104 120.400 0.056 0.000 2.656 81 D HA 0.289 4.929 4.640 0.001 0.000 0.303 81 D C -0.995 175.260 176.300 -0.074 0.000 1.199 81 D CA -0.094 53.929 54.000 0.040 0.000 0.797 81 D CB 0.002 40.792 40.800 -0.016 0.000 1.170 81 D HN 0.474 nan 8.370 nan 0.000 0.509 82 I N 1.510 122.067 120.570 -0.022 0.000 2.742 82 I HA -0.004 4.167 4.170 0.001 0.000 0.287 82 I C 0.462 176.465 176.117 -0.191 0.000 1.186 82 I CA 0.852 62.064 61.300 -0.146 0.000 1.417 82 I CB 0.617 38.408 38.000 -0.349 0.000 1.377 82 I HN 0.149 nan 8.210 nan 0.000 0.556 83 T N 6.744 121.232 114.554 -0.110 0.000 2.824 83 T HA 0.316 4.667 4.350 0.001 0.000 0.280 83 T C -0.078 174.626 174.700 0.007 0.000 0.995 83 T CA -0.852 61.226 62.100 -0.037 0.000 1.009 83 T CB 1.240 70.123 68.868 0.026 0.000 0.955 83 T HN 0.398 nan 8.240 nan 0.000 0.452 84 K N 1.349 121.737 120.400 -0.021 0.000 2.237 84 K HA 0.300 4.620 4.320 0.001 0.000 0.270 84 K C 1.314 177.906 176.600 -0.014 0.000 1.015 84 K CA -0.265 55.991 56.287 -0.052 0.000 0.949 84 K CB 0.576 32.791 32.500 -0.474 0.000 0.976 84 K HN 0.717 nan 8.250 nan 0.000 0.472 85 T N -1.015 113.563 114.554 0.040 0.000 3.054 85 T HA 0.149 4.499 4.350 0.001 0.000 0.255 85 T C 0.233 175.083 174.700 0.250 0.000 1.035 85 T CA -0.459 61.736 62.100 0.159 0.000 0.941 85 T CB -0.399 68.554 68.868 0.141 0.000 1.026 85 T HN 0.570 nan 8.240 nan 0.000 0.533 86 F N 3.225 123.252 119.950 0.130 0.000 2.943 86 F HA -0.193 4.334 4.527 0.001 0.000 0.258 86 F C 0.856 176.704 175.800 0.080 0.000 0.995 86 F CA 0.451 58.512 58.000 0.103 0.000 0.896 86 F CB -2.192 36.859 39.000 0.084 0.000 0.821 86 F HN 0.482 nan 8.300 nan 0.000 0.828 87 N N 0.348 119.147 118.700 0.164 0.000 2.362 87 N HA 0.290 5.031 4.740 0.001 0.000 0.211 87 N C 1.516 177.088 175.510 0.103 0.000 1.170 87 N CA 0.643 53.767 53.050 0.123 0.000 0.828 87 N CB 0.413 38.951 38.487 0.086 0.000 1.034 87 N HN 0.684 nan 8.380 nan 0.000 0.475 88 G N 0.586 109.461 108.800 0.126 0.000 2.284 88 G HA2 -0.354 3.606 3.960 0.001 0.000 0.247 88 G HA3 -0.354 3.606 3.960 0.001 0.000 0.247 88 G C 1.004 175.957 174.900 0.090 0.000 1.012 88 G CA 0.537 45.700 45.100 0.105 0.000 0.618 88 G HN 0.491 nan 8.290 nan 0.000 0.521 89 K N 0.137 120.577 120.400 0.067 0.000 2.348 89 K HA 0.186 4.506 4.320 0.001 0.000 0.194 89 K C 1.451 178.064 176.600 0.022 0.000 1.052 89 K CA 0.942 57.261 56.287 0.054 0.000 1.004 89 K CB 0.258 32.777 32.500 0.031 0.000 0.873 89 K HN 0.457 nan 8.250 nan 0.000 0.523 90 D N -0.344 120.053 120.400 -0.004 0.000 2.433 90 D HA -0.022 4.619 4.640 0.001 0.000 0.211 90 D C 0.508 176.805 176.300 -0.005 0.000 1.114 90 D CA 0.088 54.079 54.000 -0.016 0.000 0.837 90 D CB 0.157 40.915 40.800 -0.070 0.000 0.984 90 D HN -0.121 nan 8.370 nan 0.000 0.505 91 D N 0.918 121.334 120.400 0.027 0.000 2.191 91 D HA -0.148 4.492 4.640 0.001 0.000 0.195 91 D C 1.145 177.532 176.300 0.145 0.000 1.003 91 D CA 1.182 55.248 54.000 0.111 0.000 0.867 91 D CB 0.011 40.985 40.800 0.291 0.000 0.926 91 D HN 0.343 nan 8.370 nan 0.000 0.450 92 L N -0.150 121.149 121.223 0.127 0.000 3.202 92 L HA 0.273 4.614 4.340 0.001 0.000 0.278 92 L C 0.563 177.487 176.870 0.091 0.000 1.268 92 L CA -0.114 54.806 54.840 0.134 0.000 1.034 92 L CB 0.605 42.743 42.059 0.132 0.000 1.407 92 L HN -0.058 nan 8.230 nan 0.000 0.581 93 L N 0.099 121.379 121.223 0.096 0.000 2.783 93 L HA 0.036 4.376 4.340 0.001 0.000 0.236 93 L C 2.128 179.050 176.870 0.085 0.000 1.225 93 L CA -0.222 54.676 54.840 0.097 0.000 1.026 93 L CB -0.143 42.025 42.059 0.182 0.000 1.314 93 L HN 0.571 nan 8.230 nan 0.000 0.489 94 C N -2.234 117.080 119.300 0.023 0.000 2.403 94 C HA -0.113 4.347 4.460 0.001 0.000 0.282 94 C C 2.581 177.448 174.990 -0.204 0.000 1.297 94 C CA 0.551 59.518 59.018 -0.085 0.000 1.785 94 C CB -1.670 25.998 27.740 -0.120 0.000 1.963 94 C HN 0.611 nan 8.230 nan 0.000 0.507 95 G N 1.097 109.762 108.800 -0.225 0.000 2.453 95 G HA2 0.094 4.055 3.960 0.001 0.000 0.215 95 G HA3 0.094 4.055 3.960 0.001 0.000 0.215 95 G C 2.013 176.741 174.900 -0.286 0.000 1.201 95 G CA 1.283 46.175 45.100 -0.348 0.000 0.784 95 G HN 0.839 nan 8.290 nan 0.000 0.545 96 A N 0.915 123.628 122.820 -0.178 0.000 2.019 96 A HA 0.303 4.624 4.320 0.001 0.000 0.219 96 A C 2.739 180.433 177.584 0.184 0.000 1.164 96 A CA 2.142 54.144 52.037 -0.058 0.000 0.644 96 A CB -0.586 18.458 19.000 0.072 0.000 0.805 96 A HN 0.752 nan 8.150 nan 0.000 0.449 97 A N -1.027 121.825 122.820 0.053 0.000 1.898 97 A HA -0.042 4.279 4.320 0.001 0.000 0.216 97 A C 2.300 179.751 177.584 -0.221 0.000 1.181 97 A CA 2.145 53.995 52.037 -0.311 0.000 0.620 97 A CB -1.174 17.504 19.000 -0.537 0.000 0.819 97 A HN 0.401 nan 8.150 nan 0.000 0.442 98 T N 0.436 114.865 114.554 -0.210 0.000 2.708 98 T HA -0.049 4.302 4.350 0.001 0.000 0.266 98 T C 2.222 176.804 174.700 -0.196 0.000 1.037 98 T CA 1.648 63.619 62.100 -0.215 0.000 1.146 98 T CB -0.473 68.220 68.868 -0.292 0.000 0.865 98 T HN 0.586 nan 8.240 nan 0.000 0.435 99 A N 1.291 123.992 122.820 -0.198 0.000 1.940 99 A HA 0.082 4.402 4.320 0.001 0.000 0.219 99 A C 2.596 180.118 177.584 -0.102 0.000 1.176 99 A CA 1.899 53.833 52.037 -0.172 0.000 0.631 99 A CB -1.304 17.573 19.000 -0.204 0.000 0.814 99 A HN 0.522 nan 8.150 nan 0.000 0.446 100 G N -0.321 108.466 108.800 -0.022 0.000 2.402 100 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 100 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 100 G C 1.437 176.050 174.900 -0.478 0.000 1.162 100 G CA 1.035 46.013 45.100 -0.204 0.000 0.777 100 G HN 0.701 nan 8.290 nan 0.000 0.539 101 N N -0.134 118.435 118.700 -0.218 0.000 2.188 101 N HA -0.033 4.708 4.740 0.001 0.000 0.184 101 N C 2.319 177.901 175.510 0.120 0.000 1.018 101 N CA 0.918 53.986 53.050 0.031 0.000 0.858 101 N CB -0.166 38.485 38.487 0.273 0.000 0.989 101 N HN 0.264 nan 8.380 nan 0.000 0.426 102 M N 0.306 119.898 119.600 -0.012 0.000 2.175 102 M HA -0.097 4.384 4.480 0.001 0.000 0.264 102 M C 1.742 178.128 176.300 0.142 0.000 1.063 102 M CA 1.182 56.514 55.300 0.054 0.000 1.119 102 M CB -0.090 32.452 32.600 -0.098 0.000 1.377 102 M HN 0.162 nan 8.290 nan 0.000 0.415 103 L N -1.234 119.889 121.223 -0.166 0.000 2.217 103 L HA -0.186 4.155 4.340 0.001 0.000 0.211 103 L C 2.476 178.959 176.870 -0.645 0.000 1.107 103 L CA 0.661 55.271 54.840 -0.383 0.000 0.783 103 L CB -0.781 40.886 42.059 -0.653 0.000 0.919 103 L HN 0.324 nan 8.230 nan 0.000 0.442 104 H N -1.539 117.187 119.070 -0.574 0.000 2.357 104 H HA -0.216 4.341 4.556 0.001 0.000 0.301 104 H C 1.778 176.894 175.328 -0.353 0.000 1.082 104 H CA 1.429 57.012 56.048 -0.775 0.000 1.342 104 H CB -0.486 28.475 29.762 -1.334 0.000 1.389 104 H HN 0.487 nan 8.280 nan 0.000 0.511 105 W N 0.345 121.642 121.300 -0.005 0.000 2.363 105 W HA -0.216 4.444 4.660 0.001 0.000 0.296 105 W C 2.071 178.764 176.519 0.290 0.000 1.212 105 W CA 1.125 58.676 57.345 0.344 0.000 1.260 105 W CB -0.734 29.043 29.460 0.528 0.000 1.131 105 W HN 0.182 nan 8.180 nan 0.000 0.530 106 W N 0.228 121.563 121.300 0.059 0.000 2.363 106 W HA -0.133 4.527 4.660 0.001 0.000 0.296 106 W C 2.259 178.767 176.519 -0.019 0.000 1.212 106 W CA 2.445 59.705 57.345 -0.142 0.000 1.260 106 W CB -0.968 28.503 29.460 0.019 0.000 1.131 106 W HN -0.071 nan 8.180 nan 0.000 0.530 107 F N 0.349 120.393 119.950 0.156 0.000 2.095 107 F HA -0.302 4.226 4.527 0.001 0.000 0.298 107 F C 2.268 177.997 175.800 -0.119 0.000 1.104 107 F CA 1.035 59.059 58.000 0.039 0.000 1.232 107 F CB -0.563 38.516 39.000 0.131 0.000 0.987 107 F HN -0.208 nan 8.300 nan 0.000 0.475 108 D N -0.043 120.422 120.400 0.108 0.000 2.104 108 D HA -0.165 4.476 4.640 0.001 0.000 0.194 108 D C 2.186 178.385 176.300 -0.169 0.000 0.994 108 D CA 1.079 55.077 54.000 -0.004 0.000 0.830 108 D CB -0.580 40.252 40.800 0.054 0.000 0.959 108 D HN 0.236 nan 8.370 nan 0.000 0.452 109 Q N 0.158 119.746 119.800 -0.353 0.000 2.364 109 Q HA -0.011 4.330 4.340 0.001 0.000 0.207 109 Q C 0.673 176.430 176.000 -0.405 0.000 0.970 109 Q CA 0.713 56.252 55.803 -0.439 0.000 0.888 109 Q CB -0.067 28.225 28.738 -0.744 0.000 0.951 109 Q HN 0.405 nan 8.270 nan 0.000 0.469 110 N N -0.268 118.162 118.700 -0.450 0.000 2.240 110 N HA 0.036 4.776 4.740 0.001 0.000 0.240 110 N C 0.994 176.233 175.510 -0.452 0.000 1.277 110 N CA -0.081 52.653 53.050 -0.527 0.000 0.873 110 N CB 0.798 38.830 38.487 -0.759 0.000 1.222 110 N HN 0.182 nan 8.380 nan 0.000 0.507 111 K N 1.606 121.837 120.400 -0.281 0.000 2.049 111 K HA -0.232 4.089 4.320 0.001 0.000 0.219 111 K C 0.616 177.075 176.600 -0.236 0.000 1.056 111 K CA 2.116 58.282 56.287 -0.201 0.000 0.946 111 K CB 0.163 32.586 32.500 -0.129 0.000 0.723 111 K HN -0.031 nan 8.250 nan 0.000 0.453 112 D N 0.037 120.288 120.400 -0.250 0.000 2.117 112 D HA -0.131 4.509 4.640 0.001 0.000 0.198 112 D C 2.178 178.282 176.300 -0.326 0.000 0.982 112 D CA 1.245 55.105 54.000 -0.233 0.000 0.828 112 D CB -0.284 40.402 40.800 -0.191 0.000 0.967 112 D HN 0.346 nan 8.370 nan 0.000 0.464 113 Q N 0.266 119.732 119.800 -0.558 0.000 2.119 113 Q HA 0.022 4.362 4.340 0.001 0.000 0.201 113 Q C 2.348 177.861 176.000 -0.812 0.000 0.972 113 Q CA 0.587 55.863 55.803 -0.878 0.000 0.847 113 Q CB -0.147 27.495 28.738 -1.828 0.000 0.903 113 Q HN 0.346 nan 8.270 nan 0.000 0.433 114 I N 0.506 120.650 120.570 -0.709 0.000 2.286 114 I HA -0.285 3.885 4.170 0.001 0.000 0.248 114 I C 2.342 178.463 176.117 0.006 0.000 1.115 114 I CA 1.101 62.225 61.300 -0.293 0.000 1.392 114 I CB -0.253 37.629 38.000 -0.196 0.000 1.065 114 I HN 0.202 nan 8.210 nan 0.000 0.418 115 K N 1.474 121.823 120.400 -0.085 0.000 2.025 115 K HA -0.165 4.156 4.320 0.001 0.000 0.207 115 K C 2.286 178.898 176.600 0.021 0.000 1.049 115 K CA 1.364 57.638 56.287 -0.022 0.000 0.933 115 K CB -0.022 32.437 32.500 -0.068 0.000 0.714 115 K HN 0.218 nan 8.250 nan 0.000 0.438 116 R N -0.772 119.717 120.500 -0.018 0.000 2.148 116 R HA -0.159 4.181 4.340 0.001 0.000 0.227 116 R C 2.316 178.684 176.300 0.114 0.000 1.103 116 R CA 1.432 57.539 56.100 0.013 0.000 0.983 116 R CB -0.461 29.824 30.300 -0.026 0.000 0.874 116 R HN 0.353 nan 8.270 nan 0.000 0.451 117 Y N 1.185 121.538 120.300 0.089 0.000 2.163 117 Y HA -0.158 4.392 4.550 0.001 0.000 0.288 117 Y C 1.796 177.892 175.900 0.326 0.000 1.136 117 Y CA 1.222 59.514 58.100 0.321 0.000 1.147 117 Y CB 0.012 38.773 38.460 0.501 0.000 0.987 117 Y HN -0.103 nan 8.280 nan 0.000 0.509 118 L N 0.740 122.210 121.223 0.412 0.000 2.456 118 L HA -0.115 4.225 4.340 0.001 0.000 0.224 118 L C 2.042 178.955 176.870 0.072 0.000 1.148 118 L CA 1.385 56.374 54.840 0.249 0.000 0.825 118 L CB -1.274 40.914 42.059 0.217 0.000 0.937 118 L HN 0.384 nan 8.230 nan 0.000 0.450 119 E N -0.425 119.795 120.200 0.033 0.000 2.076 119 E HA -0.129 4.221 4.350 0.001 0.000 0.190 119 E C 1.966 178.498 176.600 -0.114 0.000 0.979 119 E CA 0.707 57.088 56.400 -0.032 0.000 0.807 119 E CB 0.257 29.941 29.700 -0.027 0.000 0.761 119 E HN 0.493 nan 8.360 nan 0.000 0.454 120 E N -0.477 119.603 120.200 -0.200 0.000 2.046 120 E HA -0.108 4.243 4.350 0.001 0.000 0.190 120 E C 0.119 176.307 176.600 -0.687 0.000 0.982 120 E CA 0.886 56.995 56.400 -0.484 0.000 0.800 120 E CB 0.029 29.316 29.700 -0.690 0.000 0.756 120 E HN 0.373 nan 8.360 nan 0.000 0.449 121 H N -0.619 118.312 119.070 -0.232 0.000 2.418 121 H HA 0.180 4.737 4.556 0.001 0.000 0.238 121 H C -2.120 173.151 175.328 -0.096 0.000 1.403 121 H CA -1.954 53.976 56.048 -0.196 0.000 1.419 121 H CB 0.817 30.378 29.762 -0.334 0.000 1.463 121 H HN 0.044 nan 8.280 nan 0.000 0.515 122 P HA -0.222 nan 4.420 nan 0.000 0.216 122 P C 0.954 178.267 177.300 0.021 0.000 1.150 122 P CA 1.344 64.449 63.100 0.010 0.000 0.843 122 P CB 0.392 32.082 31.700 -0.017 0.000 0.787 123 E N -0.481 119.734 120.200 0.025 0.000 2.418 123 E HA -0.099 4.251 4.350 0.001 0.000 0.197 123 E C 1.410 178.023 176.600 0.020 0.000 1.026 123 E CA 0.828 57.239 56.400 0.018 0.000 0.862 123 E CB -0.886 28.824 29.700 0.017 0.000 0.799 123 E HN 0.262 nan 8.360 nan 0.000 0.518 124 K N 0.579 121.009 120.400 0.049 0.000 2.418 124 K HA -0.010 4.310 4.320 0.001 0.000 0.195 124 K C 1.834 178.428 176.600 -0.010 0.000 1.035 124 K CA 0.362 56.670 56.287 0.036 0.000 1.003 124 K CB 0.125 32.711 32.500 0.144 0.000 0.793 124 K HN 0.303 nan 8.250 nan 0.000 0.494 125 Q N 1.413 121.217 119.800 0.006 0.000 2.084 125 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 125 Q C -0.081 175.855 176.000 -0.106 0.000 0.978 125 Q CA 1.388 57.168 55.803 -0.038 0.000 0.844 125 Q CB 0.377 29.100 28.738 -0.025 0.000 0.898 125 Q HN 0.134 nan 8.270 nan 0.000 0.426 126 K N 0.195 120.550 120.400 -0.074 0.000 2.267 126 K HA 0.518 4.839 4.320 0.001 0.000 0.246 126 K C -1.047 175.538 176.600 -0.025 0.000 0.954 126 K CA -0.601 55.638 56.287 -0.081 0.000 0.824 126 K CB 2.122 34.582 32.500 -0.066 0.000 1.167 126 K HN 0.028 nan 8.250 nan 0.000 0.431 127 I N 2.505 123.082 120.570 0.011 0.000 2.410 127 I HA 0.218 4.389 4.170 0.001 0.000 0.286 127 I C -0.902 175.265 176.117 0.085 0.000 1.009 127 I CA -0.646 60.683 61.300 0.049 0.000 1.111 127 I CB 1.546 39.585 38.000 0.065 0.000 1.262 127 I HN 0.593 nan 8.210 nan 0.000 0.443 128 N N 6.210 124.962 118.700 0.087 0.000 2.443 128 N HA 0.528 5.268 4.740 0.001 0.000 0.293 128 N C -1.246 174.391 175.510 0.211 0.000 1.159 128 N CA -0.636 52.487 53.050 0.121 0.000 0.904 128 N CB 2.109 40.640 38.487 0.074 0.000 1.214 128 N HN 0.475 nan 8.380 nan 0.000 0.513 129 F N 1.986 121.953 119.950 0.028 0.000 2.646 129 F HA 0.317 4.845 4.527 0.001 0.000 0.364 129 F C -0.103 175.707 175.800 0.015 0.000 1.137 129 F CA -0.856 57.156 58.000 0.021 0.000 1.085 129 F CB 0.504 39.520 39.000 0.026 0.000 1.331 129 F HN 0.537 nan 8.300 nan 0.000 0.472 130 N N 4.638 123.416 118.700 0.130 0.000 2.667 130 N HA -0.199 4.541 4.740 0.001 0.000 0.263 130 N C 0.620 176.051 175.510 -0.132 0.000 1.038 130 N CA 1.629 54.633 53.050 -0.077 0.000 0.749 130 N CB -0.917 37.412 38.487 -0.263 0.000 0.892 130 N HN 1.312 nan 8.380 nan 0.000 0.546 131 G N -0.305 108.466 108.800 -0.047 0.000 2.299 131 G HA2 -0.324 3.637 3.960 0.001 0.000 0.237 131 G HA3 -0.324 3.637 3.960 0.001 0.000 0.237 131 G C -0.194 174.683 174.900 -0.039 0.000 1.027 131 G CA 0.628 45.700 45.100 -0.047 0.000 0.619 131 G HN 1.036 nan 8.290 nan 0.000 0.513 132 E N 0.923 121.092 120.200 -0.051 0.000 2.179 132 E HA 0.620 4.971 4.350 0.001 0.000 0.275 132 E C 0.076 176.706 176.600 0.050 0.000 0.945 132 E CA -0.783 55.609 56.400 -0.013 0.000 0.792 132 E CB 1.114 30.792 29.700 -0.038 0.000 1.125 132 E HN 0.374 nan 8.360 nan 0.000 0.397 133 Q N 3.992 123.822 119.800 0.050 0.000 2.289 133 Q HA 0.020 4.361 4.340 0.001 0.000 0.273 133 Q C 0.089 176.161 176.000 0.120 0.000 1.029 133 Q CA -0.067 55.777 55.803 0.069 0.000 0.896 133 Q CB 0.711 29.468 28.738 0.032 0.000 1.182 133 Q HN 0.758 nan 8.270 nan 0.000 0.385 134 M N 3.990 123.691 119.600 0.169 0.000 2.514 134 M HA 0.243 4.723 4.480 0.001 0.000 0.258 134 M C -0.608 175.877 176.300 0.308 0.000 1.159 134 M CA 0.468 55.928 55.300 0.267 0.000 1.116 134 M CB 0.054 32.856 32.600 0.338 0.000 1.333 134 M HN 0.617 nan 8.290 nan 0.000 0.487 135 F N 0.209 120.112 119.950 -0.078 0.000 2.704 135 F HA 0.345 4.873 4.527 0.001 0.000 0.312 135 F C -2.152 173.549 175.800 -0.165 0.000 1.108 135 F CA -1.547 56.310 58.000 -0.238 0.000 1.005 135 F CB 1.056 39.574 39.000 -0.802 0.000 1.277 135 F HN -0.131 nan 8.300 nan 0.000 0.445 136 D N 4.515 124.393 120.400 -0.869 0.000 2.505 136 D HA 0.228 4.868 4.640 0.001 0.000 0.250 136 D C 0.310 175.939 176.300 -1.118 0.000 1.164 136 D CA -0.134 53.443 54.000 -0.705 0.000 0.870 136 D CB 2.307 42.896 40.800 -0.352 0.000 1.160 136 D HN 0.499 nan 8.370 nan 0.000 0.549 137 V N 4.960 124.325 119.914 -0.915 0.000 2.594 137 V HA -0.175 3.945 4.120 0.001 0.000 0.253 137 V C 2.016 177.921 176.094 -0.315 0.000 1.069 137 V CA 1.786 63.757 62.300 -0.548 0.000 1.082 137 V CB -0.170 31.605 31.823 -0.081 0.000 0.680 137 V HN 0.485 nan 8.190 nan 0.000 0.469 138 K N -0.560 119.673 120.400 -0.277 0.000 2.155 138 K HA -0.111 4.210 4.320 0.001 0.000 0.203 138 K C 2.032 178.522 176.600 -0.184 0.000 1.052 138 K CA 1.471 57.643 56.287 -0.191 0.000 0.948 138 K CB -0.071 32.346 32.500 -0.138 0.000 0.728 138 K HN 0.597 nan 8.250 nan 0.000 0.448 139 E N 0.580 120.647 120.200 -0.222 0.000 2.106 139 E HA -0.158 4.192 4.350 0.001 0.000 0.192 139 E C 2.054 178.589 176.600 -0.108 0.000 0.984 139 E CA 0.907 57.214 56.400 -0.155 0.000 0.806 139 E CB -0.058 29.550 29.700 -0.154 0.000 0.750 139 E HN 0.285 nan 8.360 nan 0.000 0.458 140 A N 1.487 124.246 122.820 -0.102 0.000 1.908 140 A HA -0.185 4.136 4.320 0.001 0.000 0.218 140 A C 2.183 179.821 177.584 0.090 0.000 1.181 140 A CA 1.161 53.274 52.037 0.127 0.000 0.627 140 A CB -0.615 18.618 19.000 0.389 0.000 0.818 140 A HN 0.136 nan 8.150 nan 0.000 0.445 141 I N -0.100 120.403 120.570 -0.111 0.000 2.315 141 I HA -0.206 3.965 4.170 0.001 0.000 0.248 141 I C 1.543 177.604 176.117 -0.094 0.000 1.117 141 I CA 1.342 62.530 61.300 -0.186 0.000 1.404 141 I CB -0.438 37.355 38.000 -0.347 0.000 1.071 141 I HN 0.276 nan 8.210 nan 0.000 0.419 142 D N 0.283 120.620 120.400 -0.106 0.000 2.224 142 D HA -0.109 4.531 4.640 0.001 0.000 0.205 142 D C 1.938 178.136 176.300 -0.169 0.000 0.965 142 D CA 1.819 55.759 54.000 -0.101 0.000 0.852 142 D CB -0.093 40.654 40.800 -0.089 0.000 0.947 142 D HN 0.415 nan 8.370 nan 0.000 0.494 143 T N -1.638 112.774 114.554 -0.236 0.000 3.092 143 T HA 0.080 4.431 4.350 0.001 0.000 0.258 143 T C 1.544 176.026 174.700 -0.363 0.000 1.031 143 T CA -0.368 61.406 62.100 -0.543 0.000 0.925 143 T CB 0.201 68.793 68.868 -0.459 0.000 1.036 143 T HN 0.186 nan 8.240 nan 0.000 0.544 144 K N 2.165 122.428 120.400 -0.228 0.000 2.160 144 K HA -0.191 4.130 4.320 0.001 0.000 0.206 144 K C 1.524 177.976 176.600 -0.247 0.000 1.047 144 K CA 1.802 57.753 56.287 -0.561 0.000 0.930 144 K CB -0.723 31.497 32.500 -0.467 0.000 0.720 144 K HN 0.450 nan 8.250 nan 0.000 0.450 145 N N 0.284 119.040 118.700 0.092 0.000 2.459 145 N HA -0.050 4.690 4.740 0.001 0.000 0.181 145 N C -0.262 175.461 175.510 0.355 0.000 1.046 145 N CA -0.047 53.181 53.050 0.298 0.000 0.904 145 N CB -0.086 38.542 38.487 0.236 0.000 0.964 145 N HN 0.394 nan 8.380 nan 0.000 0.444 146 H N 0.987 120.105 119.070 0.080 0.000 2.819 146 H HA 0.048 4.605 4.556 0.001 0.000 0.303 146 H C 0.706 176.051 175.328 0.029 0.000 1.058 146 H CA -0.340 55.747 56.048 0.065 0.000 1.471 146 H CB 1.114 30.921 29.762 0.075 0.000 1.480 146 H HN 0.212 nan 8.280 nan 0.000 0.517 147 Q N 2.381 122.207 119.800 0.043 0.000 2.049 147 Q HA -0.094 4.246 4.340 0.001 0.000 0.198 147 Q C 1.764 177.794 176.000 0.051 0.000 0.971 147 Q CA 1.185 56.952 55.803 -0.060 0.000 0.833 147 Q CB 0.251 28.886 28.738 -0.171 0.000 0.896 147 Q HN 0.677 nan 8.270 nan 0.000 0.434 148 L N 0.332 121.609 121.223 0.090 0.000 2.354 148 L HA 0.002 4.343 4.340 0.001 0.000 0.212 148 L C 0.326 177.306 176.870 0.183 0.000 1.091 148 L CA 0.334 55.252 54.840 0.129 0.000 0.828 148 L CB 0.227 42.345 42.059 0.098 0.000 0.973 148 L HN 0.271 nan 8.230 nan 0.000 0.461 149 D N -1.316 119.210 120.400 0.210 0.000 2.908 149 D HA 0.045 4.686 4.640 0.001 0.000 0.361 149 D C 0.239 176.691 176.300 0.254 0.000 1.416 149 D CA -0.261 53.875 54.000 0.226 0.000 0.796 149 D CB -0.282 40.634 40.800 0.194 0.000 1.185 149 D HN 0.018 nan 8.370 nan 0.000 0.451 150 S N -0.453 115.404 115.700 0.262 0.000 2.572 150 S HA 0.158 4.629 4.470 0.001 0.000 0.279 150 S C 1.182 175.902 174.600 0.200 0.000 1.341 150 S CA -0.475 57.848 58.200 0.205 0.000 1.043 150 S CB 2.269 65.644 63.200 0.293 0.000 0.887 150 S HN -0.063 nan 8.310 nan 0.000 0.516 151 K N 0.502 120.995 120.400 0.155 0.000 2.211 151 K HA 0.101 4.422 4.320 0.001 0.000 0.203 151 K C 1.670 178.444 176.600 0.289 0.000 1.050 151 K CA 0.804 57.206 56.287 0.191 0.000 0.945 151 K CB -0.722 31.852 32.500 0.123 0.000 0.732 151 K HN 0.638 nan 8.250 nan 0.000 0.451 152 L N -0.390 121.000 121.223 0.279 0.000 2.027 152 L HA 0.005 4.346 4.340 0.001 0.000 0.206 152 L C 1.938 178.664 176.870 -0.240 0.000 1.074 152 L CA 1.613 56.497 54.840 0.074 0.000 0.745 152 L CB -0.618 41.441 42.059 -0.000 0.000 0.898 152 L HN 0.242 nan 8.230 nan 0.000 0.433 153 F N 0.107 119.938 119.950 -0.200 0.000 2.234 153 F HA -0.198 4.330 4.527 0.001 0.000 0.299 153 F C 2.508 178.314 175.800 0.010 0.000 1.087 153 F CA 1.402 59.328 58.000 -0.123 0.000 1.340 153 F CB 0.078 39.086 39.000 0.014 0.000 1.031 153 F HN 0.307 nan 8.300 nan 0.000 0.500 154 E N -0.480 119.752 120.200 0.054 0.000 2.118 154 E HA -0.330 4.021 4.350 0.001 0.000 0.195 154 E C 2.080 178.687 176.600 0.012 0.000 0.992 154 E CA 1.562 57.966 56.400 0.007 0.000 0.804 154 E CB -0.500 29.267 29.700 0.112 0.000 0.741 154 E HN 0.616 nan 8.360 nan 0.000 0.458 155 Y N 0.339 120.607 120.300 -0.054 0.000 2.181 155 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 155 Y C 1.710 177.587 175.900 -0.038 0.000 1.146 155 Y CA 1.757 59.824 58.100 -0.055 0.000 1.164 155 Y CB -0.575 37.792 38.460 -0.155 0.000 0.982 155 Y HN 0.079 nan 8.280 nan 0.000 0.515 156 F N 0.979 120.737 119.950 -0.320 0.000 2.102 156 F HA -0.236 4.292 4.527 0.001 0.000 0.298 156 F C 2.455 178.027 175.800 -0.381 0.000 1.105 156 F CA 1.294 59.061 58.000 -0.390 0.000 1.239 156 F CB -0.264 38.745 39.000 0.015 0.000 0.991 156 F HN 0.091 nan 8.300 nan 0.000 0.474 157 K N -0.044 120.206 120.400 -0.249 0.000 2.217 157 K HA -0.093 4.228 4.320 0.001 0.000 0.202 157 K C 1.428 177.929 176.600 -0.165 0.000 1.051 157 K CA 1.247 57.370 56.287 -0.273 0.000 0.952 157 K CB -0.125 32.075 32.500 -0.499 0.000 0.736 157 K HN 0.138 nan 8.250 nan 0.000 0.453 158 E N 0.799 120.902 120.200 -0.163 0.000 2.127 158 E HA 0.013 4.363 4.350 0.001 0.000 0.191 158 E C 1.404 177.926 176.600 -0.131 0.000 0.964 158 E CA 0.950 57.296 56.400 -0.090 0.000 0.832 158 E CB 0.312 29.998 29.700 -0.022 0.000 0.790 158 E HN 0.186 nan 8.360 nan 0.000 0.465 159 K N 0.151 120.394 120.400 -0.262 0.000 2.344 159 K HA 0.290 4.611 4.320 0.001 0.000 0.200 159 K C 1.685 177.951 176.600 -0.557 0.000 1.132 159 K CA 0.874 56.970 56.287 -0.319 0.000 0.935 159 K CB -0.070 32.333 32.500 -0.162 0.000 1.089 159 K HN 0.022 nan 8.250 nan 0.000 0.496 160 A N 0.320 122.587 122.820 -0.921 0.000 1.832 160 A HA 0.045 4.366 4.320 0.001 0.000 0.214 160 A C 0.388 177.334 177.584 -1.064 0.000 1.204 160 A CA 1.146 52.463 52.037 -1.201 0.000 0.606 160 A CB -0.360 17.558 19.000 -1.804 0.000 0.849 160 A HN 0.201 nan 8.150 nan 0.000 0.445 161 F N -0.633 119.152 119.950 -0.275 0.000 2.739 161 F HA 0.367 4.894 4.527 0.001 0.000 0.345 161 F C -2.168 173.544 175.800 -0.147 0.000 1.373 161 F CA -2.563 55.313 58.000 -0.206 0.000 1.160 161 F CB 0.241 39.128 39.000 -0.189 0.000 1.137 161 F HN 0.112 nan 8.300 nan 0.000 0.524 162 P HA -0.174 nan 4.420 nan 0.000 0.210 162 P C 1.256 178.693 177.300 0.228 0.000 1.189 162 P CA 1.647 64.761 63.100 0.024 0.000 0.920 162 P CB -0.058 31.604 31.700 -0.064 0.000 0.782 163 Y N -1.212 119.099 120.300 0.017 0.000 2.621 163 Y HA -0.039 4.511 4.550 0.001 0.000 0.330 163 Y C 1.550 177.474 175.900 0.040 0.000 1.219 163 Y CA -0.824 57.293 58.100 0.027 0.000 1.286 163 Y CB -0.686 37.786 38.460 0.019 0.000 1.053 163 Y HN -0.053 nan 8.280 nan 0.000 0.498 164 L N -0.962 120.375 121.223 0.189 0.000 2.127 164 L HA -0.100 4.241 4.340 0.001 0.000 0.203 164 L C 2.216 179.160 176.870 0.124 0.000 1.080 164 L CA 1.336 56.255 54.840 0.131 0.000 0.768 164 L CB -0.581 41.533 42.059 0.092 0.000 0.924 164 L HN -0.029 nan 8.230 nan 0.000 0.444 165 S N -1.308 114.466 115.700 0.124 0.000 2.515 165 S HA -0.054 4.416 4.470 0.001 0.000 0.231 165 S C 1.431 176.107 174.600 0.128 0.000 0.987 165 S CA 1.045 59.319 58.200 0.123 0.000 0.936 165 S CB -0.237 63.029 63.200 0.111 0.000 0.766 165 S HN 0.459 nan 8.310 nan 0.000 0.528 166 T N 0.549 115.172 114.554 0.115 0.000 3.105 166 T HA 0.268 4.619 4.350 0.001 0.000 0.253 166 T C 1.037 175.788 174.700 0.084 0.000 1.047 166 T CA 0.030 62.183 62.100 0.088 0.000 0.944 166 T CB 0.236 69.128 68.868 0.040 0.000 1.016 166 T HN 0.190 nan 8.240 nan 0.000 0.544 167 K N 1.096 121.561 120.400 0.108 0.000 2.438 167 K HA 0.097 4.417 4.320 0.001 0.000 0.206 167 K C 0.072 176.731 176.600 0.099 0.000 1.081 167 K CA -0.246 56.088 56.287 0.078 0.000 1.053 167 K CB 0.281 32.828 32.500 0.077 0.000 0.908 167 K HN 0.627 nan 8.250 nan 0.000 0.556 168 H N 1.341 120.448 119.070 0.062 0.000 2.506 168 H HA -0.161 4.396 4.556 0.001 0.000 0.323 168 H C -1.150 174.219 175.328 0.068 0.000 1.076 168 H CA 0.598 56.685 56.048 0.065 0.000 1.108 168 H CB -1.614 28.184 29.762 0.059 0.000 1.569 168 H HN 0.044 nan 8.280 nan 0.000 0.399 169 L N -0.955 120.389 121.223 0.202 0.000 2.643 169 L HA 0.815 5.156 4.340 0.001 0.000 0.256 169 L C -0.165 176.764 176.870 0.097 0.000 0.931 169 L CA 0.067 54.997 54.840 0.149 0.000 0.895 169 L CB 1.429 43.564 42.059 0.126 0.000 1.430 169 L HN 0.356 nan 8.230 nan 0.000 0.419 170 G N 1.650 110.497 108.800 0.078 0.000 3.217 170 G HA2 0.729 4.690 3.960 0.001 0.000 0.213 170 G HA3 0.729 4.690 3.960 0.001 0.000 0.213 170 G C -1.207 173.677 174.900 -0.025 0.000 1.294 170 G CA -0.556 44.553 45.100 0.015 0.000 0.987 170 G HN 0.585 nan 8.290 nan 0.000 0.584 171 V N -0.155 119.684 119.914 -0.125 0.000 2.919 171 V HA 0.559 4.679 4.120 0.001 0.000 0.316 171 V C -1.032 175.007 176.094 -0.091 0.000 1.077 171 V CA -0.574 61.612 62.300 -0.191 0.000 0.977 171 V CB 1.836 33.291 31.823 -0.614 0.000 1.039 171 V HN 0.506 nan 8.190 nan 0.000 0.441 172 F N 2.871 122.553 119.950 -0.447 0.000 2.422 172 F HA 0.354 4.882 4.527 0.001 0.000 0.333 172 F C -1.325 174.042 175.800 -0.721 0.000 1.095 172 F CA -1.781 55.838 58.000 -0.634 0.000 1.038 172 F CB 2.023 40.602 39.000 -0.701 0.000 1.156 172 F HN 0.388 nan 8.300 nan 0.000 0.483 173 P HA -0.247 nan 4.420 nan 0.000 0.214 173 P C 1.029 178.044 177.300 -0.475 0.000 1.169 173 P CA 1.887 64.567 63.100 -0.699 0.000 0.908 173 P CB 0.038 31.189 31.700 -0.915 0.000 0.791 174 D N -2.142 117.966 120.400 -0.487 0.000 2.178 174 D HA -0.218 4.423 4.640 0.001 0.000 0.201 174 D C 1.657 177.893 176.300 -0.108 0.000 0.980 174 D CA 1.605 55.483 54.000 -0.203 0.000 0.842 174 D CB -1.461 39.306 40.800 -0.054 0.000 0.948 174 D HN 0.244 nan 8.370 nan 0.000 0.472 175 H N 0.245 119.204 119.070 -0.186 0.000 2.353 175 H HA 0.024 4.581 4.556 0.001 0.000 0.300 175 H C 2.406 177.642 175.328 -0.154 0.000 1.090 175 H CA 1.006 56.951 56.048 -0.171 0.000 1.327 175 H CB -0.465 29.173 29.762 -0.207 0.000 1.383 175 H HN 0.097 nan 8.280 nan 0.000 0.508 176 V N 0.863 120.712 119.914 -0.108 0.000 2.358 176 V HA -0.194 3.926 4.120 0.001 0.000 0.246 176 V C 2.600 178.681 176.094 -0.022 0.000 1.047 176 V CA 1.525 63.739 62.300 -0.144 0.000 1.035 176 V CB -0.489 31.105 31.823 -0.381 0.000 0.658 176 V HN 0.273 nan 8.190 nan 0.000 0.452 177 I N -0.020 120.509 120.570 -0.068 0.000 2.252 177 I HA -0.195 3.976 4.170 0.001 0.000 0.245 177 I C 2.270 178.410 176.117 0.038 0.000 1.102 177 I CA 1.438 62.714 61.300 -0.041 0.000 1.385 177 I CB -0.513 37.394 38.000 -0.156 0.000 1.064 177 I HN 0.291 nan 8.210 nan 0.000 0.414 178 D N 0.583 121.006 120.400 0.039 0.000 2.182 178 D HA -0.225 4.415 4.640 0.001 0.000 0.201 178 D C 2.065 178.497 176.300 0.220 0.000 0.986 178 D CA 1.336 55.414 54.000 0.130 0.000 0.847 178 D CB -0.152 40.692 40.800 0.073 0.000 0.942 178 D HN 0.365 nan 8.370 nan 0.000 0.467 179 M N -0.569 119.135 119.600 0.173 0.000 2.081 179 M HA -0.155 4.325 4.480 0.001 0.000 0.261 179 M C 2.174 178.570 176.300 0.160 0.000 1.075 179 M CA 1.169 56.567 55.300 0.163 0.000 1.133 179 M CB -0.270 32.419 32.600 0.148 0.000 1.330 179 M HN -0.071 nan 8.290 nan 0.000 0.414 180 F N 1.319 121.312 119.950 0.071 0.000 2.065 180 F HA -0.283 4.245 4.527 0.001 0.000 0.298 180 F C 1.822 177.674 175.800 0.086 0.000 1.112 180 F CA 2.199 60.258 58.000 0.099 0.000 1.212 180 F CB -0.219 38.877 39.000 0.159 0.000 0.975 180 F HN 0.154 nan 8.300 nan 0.000 0.476 181 I N -0.054 120.660 120.570 0.240 0.000 2.185 181 I HA -0.269 3.901 4.170 0.001 0.000 0.235 181 I C 2.110 178.304 176.117 0.129 0.000 1.069 181 I CA 1.380 62.794 61.300 0.190 0.000 1.354 181 I CB -0.687 37.293 38.000 -0.032 0.000 1.093 181 I HN 0.143 nan 8.210 nan 0.000 0.411 182 N N 0.550 119.321 118.700 0.117 0.000 2.270 182 N HA -0.075 4.666 4.740 0.001 0.000 0.181 182 N C 1.417 176.883 175.510 -0.072 0.000 1.016 182 N CA 1.397 54.487 53.050 0.066 0.000 0.870 182 N CB 0.227 38.788 38.487 0.125 0.000 0.979 182 N HN 0.580 nan 8.380 nan 0.000 0.431 183 G N 0.289 109.075 108.800 -0.024 0.000 2.159 183 G HA2 -0.252 3.709 3.960 0.001 0.000 0.227 183 G HA3 -0.252 3.709 3.960 0.001 0.000 0.227 183 G C -0.310 174.556 174.900 -0.057 0.000 0.986 183 G CA -0.423 44.639 45.100 -0.063 0.000 0.651 183 G HN 0.324 nan 8.290 nan 0.000 0.523 184 Y N 1.933 122.230 120.300 -0.005 0.000 2.721 184 Y HA 0.216 4.767 4.550 0.001 0.000 0.329 184 Y C 1.719 177.593 175.900 -0.044 0.000 1.211 184 Y CA 0.068 58.153 58.100 -0.025 0.000 1.512 184 Y CB 0.414 38.858 38.460 -0.026 0.000 1.249 184 Y HN 0.171 nan 8.280 nan 0.000 0.549 185 R N 4.113 124.669 120.500 0.094 0.000 2.449 185 R HA 0.123 4.464 4.340 0.001 0.000 0.296 185 R C -0.586 175.698 176.300 -0.027 0.000 1.047 185 R CA -0.365 55.745 56.100 0.016 0.000 1.018 185 R CB 0.314 30.608 30.300 -0.009 0.000 0.962 185 R HN 0.598 nan 8.270 nan 0.000 0.428 186 L N 2.131 123.328 121.223 -0.043 0.000 2.265 186 L HA 0.207 4.547 4.340 0.001 0.000 0.288 186 L C -0.297 176.491 176.870 -0.137 0.000 1.058 186 L CA 0.032 54.799 54.840 -0.122 0.000 0.809 186 L CB 1.411 43.444 42.059 -0.043 0.000 1.179 186 L HN 0.509 nan 8.230 nan 0.000 0.429 187 S N 4.019 119.585 115.700 -0.223 0.000 2.489 187 S HA 0.432 4.902 4.470 0.001 0.000 0.291 187 S C 0.848 175.330 174.600 -0.198 0.000 1.151 187 S CA -0.704 57.393 58.200 -0.172 0.000 1.082 187 S CB 1.269 64.372 63.200 -0.161 0.000 1.019 187 S HN 0.760 nan 8.310 nan 0.000 0.492 188 L N 3.392 124.537 121.223 -0.130 0.000 2.492 188 L HA 0.063 4.403 4.340 0.001 0.000 0.223 188 L C 1.828 178.622 176.870 -0.126 0.000 1.132 188 L CA 0.650 55.410 54.840 -0.133 0.000 0.850 188 L CB -0.301 41.719 42.059 -0.064 0.000 0.966 188 L HN 0.720 nan 8.230 nan 0.000 0.454 189 T N -4.204 110.306 114.554 -0.075 0.000 3.040 189 T HA 0.045 4.396 4.350 0.001 0.000 0.250 189 T C 0.711 175.454 174.700 0.072 0.000 1.058 189 T CA -0.316 61.809 62.100 0.042 0.000 0.988 189 T CB -0.334 68.555 68.868 0.035 0.000 0.993 189 T HN 0.099 nan 8.240 nan 0.000 0.519 190 N N 1.747 120.383 118.700 -0.106 0.000 2.422 190 N HA 0.093 4.834 4.740 0.001 0.000 0.264 190 N C -0.626 174.757 175.510 -0.212 0.000 1.063 190 N CA -0.278 52.711 53.050 -0.102 0.000 0.959 190 N CB 0.485 38.853 38.487 -0.199 0.000 1.087 190 N HN 0.187 nan 8.380 nan 0.000 0.483 191 H N 1.594 120.588 119.070 -0.126 0.000 2.472 191 H HA 0.464 5.021 4.556 0.001 0.000 0.287 191 H C 0.500 175.734 175.328 -0.158 0.000 1.112 191 H CA -0.131 55.808 56.048 -0.182 0.000 1.021 191 H CB 0.403 30.077 29.762 -0.147 0.000 1.635 191 H HN 0.665 nan 8.280 nan 0.000 0.559 192 G N -0.520 108.261 108.800 -0.031 0.000 2.870 192 G HA2 0.374 4.335 3.960 0.001 0.000 0.299 192 G HA3 0.374 4.335 3.960 0.001 0.000 0.299 192 G C -2.718 172.193 174.900 0.018 0.000 1.324 192 G CA -1.787 43.295 45.100 -0.029 0.000 0.808 192 G HN -0.142 nan 8.290 nan 0.000 0.535 193 P HA 0.192 nan 4.420 nan 0.000 0.269 193 P C 0.034 177.351 177.300 0.028 0.000 1.211 193 P CA 0.217 63.314 63.100 -0.005 0.000 0.781 193 P CB 0.305 31.966 31.700 -0.064 0.000 0.877 194 T N 3.587 118.138 114.554 -0.006 0.000 2.799 194 T HA 0.189 4.540 4.350 0.001 0.000 0.296 194 T C -2.091 172.471 174.700 -0.231 0.000 0.947 194 T CA -0.660 61.344 62.100 -0.160 0.000 1.141 194 T CB -0.544 68.140 68.868 -0.307 0.000 0.891 194 T HN 0.268 nan 8.240 nan 0.000 0.533 195 P HA 0.132 nan 4.420 nan 0.000 0.270 195 P C -0.252 176.971 177.300 -0.128 0.000 1.242 195 P CA -0.267 62.762 63.100 -0.118 0.000 0.768 195 P CB 0.339 32.001 31.700 -0.064 0.000 0.820 196 V N 5.088 124.953 119.914 -0.081 0.000 1.935 196 V HA 0.025 4.145 4.120 0.001 0.000 0.262 196 V C 0.916 177.087 176.094 0.129 0.000 1.726 196 V CA 0.602 62.919 62.300 0.027 0.000 1.656 196 V CB -1.592 30.248 31.823 0.028 0.000 1.532 196 V HN 0.467 nan 8.190 nan 0.000 0.509 197 K N 1.386 121.898 120.400 0.187 0.000 2.258 197 K HA 0.529 4.850 4.320 0.001 0.000 0.236 197 K C -0.000 176.690 176.600 0.151 0.000 1.008 197 K CA -0.811 55.555 56.287 0.131 0.000 0.869 197 K CB 1.858 34.405 32.500 0.078 0.000 1.171 197 K HN 0.459 nan 8.250 nan 0.000 0.447 198 E N -0.178 120.063 120.200 0.069 0.000 2.314 198 E HA 0.471 4.822 4.350 0.001 0.000 0.262 198 E C -0.105 176.499 176.600 0.007 0.000 1.093 198 E CA -0.591 55.820 56.400 0.020 0.000 0.908 198 E CB 1.447 31.151 29.700 0.006 0.000 1.091 198 E HN 0.780 nan 8.360 nan 0.000 0.425 199 G N 0.186 108.967 108.800 -0.032 0.000 2.313 199 G HA2 0.125 4.086 3.960 0.001 0.000 0.296 199 G HA3 0.125 4.086 3.960 0.001 0.000 0.296 199 G C -0.911 173.957 174.900 -0.052 0.000 1.356 199 G CA -0.572 44.511 45.100 -0.028 0.000 0.833 199 G HN 0.506 nan 8.290 nan 0.000 0.552 200 S N -0.557 115.119 115.700 -0.039 0.000 2.572 200 S HA 0.448 4.919 4.470 0.001 0.000 0.279 200 S C 0.399 174.964 174.600 -0.060 0.000 1.341 200 S CA 0.145 58.318 58.200 -0.045 0.000 1.043 200 S CB 1.155 64.335 63.200 -0.033 0.000 0.887 200 S HN 1.009 nan 8.310 nan 0.000 0.516 201 K N 1.073 121.434 120.400 -0.065 0.000 2.185 201 K HA 0.177 4.497 4.320 0.001 0.000 0.271 201 K C -0.519 176.047 176.600 -0.056 0.000 1.013 201 K CA -0.650 55.593 56.287 -0.074 0.000 0.943 201 K CB 0.573 33.027 32.500 -0.076 0.000 0.998 201 K HN 0.595 nan 8.250 nan 0.000 0.468 202 D N 3.472 123.844 120.400 -0.047 0.000 2.417 202 D HA 0.045 4.686 4.640 0.001 0.000 0.250 202 D C -1.604 174.663 176.300 -0.055 0.000 1.166 202 D CA -1.978 51.997 54.000 -0.042 0.000 0.881 202 D CB 1.367 42.157 40.800 -0.016 0.000 1.164 202 D HN 0.371 nan 8.370 nan 0.000 0.467 203 P HA -0.101 nan 4.420 nan 0.000 0.218 203 P C 0.880 178.143 177.300 -0.062 0.000 1.146 203 P CA 1.095 64.148 63.100 -0.080 0.000 0.813 203 P CB 0.221 31.844 31.700 -0.128 0.000 0.778 204 R N -1.398 119.065 120.500 -0.061 0.000 2.307 204 R HA 0.220 4.561 4.340 0.001 0.000 0.199 204 R C 1.458 177.781 176.300 0.038 0.000 1.000 204 R CA 0.708 56.806 56.100 -0.003 0.000 1.023 204 R CB -0.134 30.102 30.300 -0.107 0.000 0.908 204 R HN 0.273 nan 8.270 nan 0.000 0.473 205 G N -1.835 106.945 108.800 -0.033 0.000 3.198 205 G HA2 0.375 4.335 3.960 0.001 0.000 0.166 205 G HA3 0.375 4.335 3.960 0.001 0.000 0.166 205 G C -0.126 174.678 174.900 -0.160 0.000 1.134 205 G CA -0.104 44.929 45.100 -0.112 0.000 0.941 205 G HN 0.067 nan 8.290 nan 0.000 0.639 206 G N -0.239 108.471 108.800 -0.149 0.000 2.273 206 G HA2 -0.237 3.724 3.960 0.001 0.000 0.280 206 G HA3 -0.237 3.724 3.960 0.001 0.000 0.280 206 G C 1.081 175.874 174.900 -0.179 0.000 1.047 206 G CA 0.723 45.751 45.100 -0.119 0.000 0.869 206 G HN 0.689 nan 8.290 nan 0.000 0.502 207 I N -1.465 118.875 120.570 -0.384 0.000 2.361 207 I HA -0.054 4.116 4.170 0.001 0.000 0.251 207 I C 1.694 177.494 176.117 -0.527 0.000 1.133 207 I CA 1.167 62.136 61.300 -0.551 0.000 1.413 207 I CB -0.176 37.242 38.000 -0.969 0.000 1.073 207 I HN 0.253 nan 8.210 nan 0.000 0.424 208 F N 0.618 120.564 119.950 -0.007 0.000 2.708 208 F HA 0.077 4.605 4.527 0.001 0.000 0.300 208 F C 1.541 177.412 175.800 0.118 0.000 1.118 208 F CA -0.751 57.212 58.000 -0.061 0.000 1.307 208 F CB -0.404 38.583 39.000 -0.022 0.000 0.986 208 F HN 0.119 nan 8.300 nan 0.000 0.522 209 D N 0.258 120.765 120.400 0.178 0.000 2.392 209 D HA -0.080 4.561 4.640 0.001 0.000 0.228 209 D C 1.701 178.041 176.300 0.065 0.000 1.003 209 D CA 0.744 54.804 54.000 0.099 0.000 0.917 209 D CB 0.040 40.840 40.800 -0.001 0.000 0.890 209 D HN 0.280 nan 8.370 nan 0.000 0.532 210 A N 0.001 122.889 122.820 0.114 0.000 2.021 210 A HA 0.125 4.446 4.320 0.001 0.000 0.216 210 A C 2.257 179.845 177.584 0.007 0.000 1.163 210 A CA 0.702 52.720 52.037 -0.032 0.000 0.676 210 A CB 0.058 18.797 19.000 -0.435 0.000 0.818 210 A HN 0.212 nan 8.150 nan 0.000 0.453 211 V N -2.203 117.744 119.914 0.055 0.000 2.743 211 V HA 0.175 4.296 4.120 0.001 0.000 0.237 211 V C 0.226 176.043 176.094 -0.461 0.000 1.113 211 V CA 0.376 62.541 62.300 -0.225 0.000 1.141 211 V CB -0.344 31.268 31.823 -0.352 0.000 0.873 211 V HN 0.435 nan 8.190 nan 0.000 0.486 212 F N 2.759 122.691 119.950 -0.031 0.000 2.499 212 F HA 0.350 4.878 4.527 0.001 0.000 0.353 212 F C 1.181 176.963 175.800 -0.030 0.000 1.196 212 F CA -0.501 57.476 58.000 -0.037 0.000 1.244 212 F CB -0.075 38.903 39.000 -0.037 0.000 1.577 212 F HN 0.102 nan 8.300 nan 0.000 0.614 213 T N -0.375 114.199 114.554 0.033 0.000 2.788 213 T HA 0.418 4.769 4.350 0.001 0.000 0.287 213 T C 0.325 174.971 174.700 -0.089 0.000 1.007 213 T CA -0.955 61.125 62.100 -0.033 0.000 1.005 213 T CB 0.862 69.708 68.868 -0.037 0.000 1.012 213 T HN 0.436 nan 8.240 nan 0.000 0.530 214 R N 0.266 120.630 120.500 -0.226 0.000 2.265 214 R HA 0.521 4.862 4.340 0.001 0.000 0.319 214 R C 1.241 177.495 176.300 -0.076 0.000 1.006 214 R CA 0.102 55.945 56.100 -0.429 0.000 0.880 214 R CB 1.113 31.008 30.300 -0.676 0.000 1.077 214 R HN 1.103 nan 8.270 nan 0.000 0.454 215 G N 1.949 110.829 108.800 0.134 0.000 2.284 215 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 215 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 215 G C -0.147 174.817 174.900 0.105 0.000 1.009 215 G CA -0.063 45.111 45.100 0.125 0.000 0.625 215 G HN 0.612 nan 8.290 nan 0.000 0.501 216 D N 1.461 121.919 120.400 0.096 0.000 2.453 216 D HA 0.315 4.956 4.640 0.001 0.000 0.223 216 D C 1.553 177.920 176.300 0.111 0.000 1.183 216 D CA -0.287 53.760 54.000 0.078 0.000 0.933 216 D CB 0.598 41.428 40.800 0.051 0.000 1.038 216 D HN 0.228 nan 8.370 nan 0.000 0.513 217 Q N 2.135 121.994 119.800 0.098 0.000 2.268 217 Q HA -0.200 4.141 4.340 0.001 0.000 0.210 217 Q C 1.407 177.463 176.000 0.094 0.000 0.988 217 Q CA 1.436 57.294 55.803 0.092 0.000 0.883 217 Q CB -0.006 28.769 28.738 0.062 0.000 0.911 217 Q HN 0.573 nan 8.270 nan 0.000 0.430 218 S N -1.174 114.578 115.700 0.087 0.000 2.607 218 S HA 0.006 4.477 4.470 0.001 0.000 0.224 218 S C 1.187 175.864 174.600 0.128 0.000 0.969 218 S CA 0.369 58.624 58.200 0.091 0.000 0.927 218 S CB 0.192 63.433 63.200 0.069 0.000 0.772 218 S HN 0.052 nan 8.310 nan 0.000 0.533 219 K N 0.551 121.044 120.400 0.155 0.000 2.399 219 K HA 0.463 4.784 4.320 0.001 0.000 0.204 219 K C -0.578 176.200 176.600 0.297 0.000 1.023 219 K CA -0.256 56.182 56.287 0.252 0.000 1.127 219 K CB 0.301 32.914 32.500 0.188 0.000 0.856 219 K HN 0.330 nan 8.250 nan 0.000 0.514 220 L N 1.242 122.585 121.223 0.200 0.000 2.265 220 L HA 0.280 4.620 4.340 0.001 0.000 0.288 220 L C 0.255 177.185 176.870 0.100 0.000 1.058 220 L CA 0.223 55.151 54.840 0.146 0.000 0.809 220 L CB 0.597 42.706 42.059 0.084 0.000 1.179 220 L HN 0.149 nan 8.230 nan 0.000 0.429 221 L N 3.231 124.481 121.223 0.045 0.000 2.616 221 L HA 0.188 4.529 4.340 0.001 0.000 0.229 221 L C 0.742 177.628 176.870 0.026 0.000 1.110 221 L CA 0.133 54.992 54.840 0.031 0.000 0.884 221 L CB -0.361 41.660 42.059 -0.063 0.000 1.115 221 L HN 0.729 nan 8.230 nan 0.000 0.481 222 T N -2.445 112.108 114.554 -0.001 0.000 2.948 222 T HA 0.674 5.025 4.350 0.001 0.000 0.285 222 T C -0.036 174.663 174.700 -0.002 0.000 1.019 222 T CA -0.463 61.635 62.100 -0.004 0.000 1.013 222 T CB 2.332 71.180 68.868 -0.033 0.000 1.117 222 T HN 0.113 nan 8.240 nan 0.000 0.533 223 S N -0.127 115.574 115.700 0.002 0.000 2.625 223 S HA 0.735 5.205 4.470 0.001 0.000 0.271 223 S C -1.292 173.244 174.600 -0.107 0.000 1.161 223 S CA -1.185 56.976 58.200 -0.066 0.000 0.820 223 S CB 2.025 65.224 63.200 -0.002 0.000 1.137 223 S HN 1.253 nan 8.310 nan 0.000 0.470 224 R N 1.089 121.372 120.500 -0.362 0.000 2.584 224 R HA 0.536 4.876 4.340 0.001 0.000 0.276 224 R C -1.947 173.893 176.300 -0.765 0.000 1.046 224 R CA -0.583 55.262 56.100 -0.425 0.000 0.906 224 R CB 1.399 31.583 30.300 -0.194 0.000 1.215 224 R HN 0.942 nan 8.270 nan 0.000 0.449 225 H N 1.799 120.599 119.070 -0.449 0.000 2.856 225 H HA 0.176 4.733 4.556 0.001 0.000 0.355 225 H C -1.366 173.651 175.328 -0.519 0.000 1.079 225 H CA -0.828 54.997 56.048 -0.371 0.000 1.240 225 H CB 2.419 32.005 29.762 -0.293 0.000 1.701 225 H HN 0.596 nan 8.280 nan 0.000 0.527 226 D N 2.155 122.428 120.400 -0.211 0.000 2.225 226 D HA 0.108 4.748 4.640 0.001 0.000 0.248 226 D C 0.145 176.427 176.300 -0.029 0.000 1.096 226 D CA -0.368 53.516 54.000 -0.194 0.000 0.863 226 D CB 0.617 41.368 40.800 -0.081 0.000 1.156 226 D HN 0.469 nan 8.370 nan 0.000 0.450 227 F N 1.558 121.478 119.950 -0.049 0.000 2.692 227 F HA 0.062 4.590 4.527 0.001 0.000 0.303 227 F C 1.169 176.954 175.800 -0.024 0.000 1.114 227 F CA -0.757 57.220 58.000 -0.038 0.000 1.361 227 F CB 0.308 39.279 39.000 -0.048 0.000 1.063 227 F HN 0.107 nan 8.300 nan 0.000 0.550 228 K N 2.512 122.996 120.400 0.140 0.000 2.323 228 K HA -0.200 4.121 4.320 0.001 0.000 0.262 228 K C -0.050 176.593 176.600 0.072 0.000 1.238 228 K CA 0.458 56.794 56.287 0.081 0.000 1.249 228 K CB -0.710 31.817 32.500 0.046 0.000 0.805 228 K HN 0.171 nan 8.250 nan 0.000 0.489 229 E N 2.327 122.564 120.200 0.060 0.000 2.173 229 E HA -0.278 4.072 4.350 0.001 0.000 0.160 229 E C -0.885 175.730 176.600 0.026 0.000 1.581 229 E CA 1.206 57.626 56.400 0.034 0.000 0.618 229 E CB -0.486 29.227 29.700 0.022 0.000 1.049 229 E HN 0.590 nan 8.360 nan 0.000 0.311 230 K N 0.712 121.124 120.400 0.019 0.000 2.395 230 K HA 0.526 4.847 4.320 0.001 0.000 0.245 230 K C 0.143 176.715 176.600 -0.048 0.000 1.017 230 K CA -1.063 55.223 56.287 -0.002 0.000 0.852 230 K CB 1.401 33.913 32.500 0.021 0.000 1.311 230 K HN 0.254 nan 8.250 nan 0.000 0.452 231 N N -0.405 118.258 118.700 -0.061 0.000 2.530 231 N HA 0.123 4.863 4.740 0.001 0.000 0.283 231 N C 0.728 176.166 175.510 -0.119 0.000 1.238 231 N CA -0.723 52.280 53.050 -0.078 0.000 0.971 231 N CB 0.282 38.738 38.487 -0.052 0.000 1.195 231 N HN 0.435 nan 8.380 nan 0.000 0.583 232 L N -0.653 120.507 121.223 -0.106 0.000 2.051 232 L HA -0.174 4.166 4.340 0.001 0.000 0.214 232 L C 2.094 178.907 176.870 -0.096 0.000 1.076 232 L CA 2.030 56.801 54.840 -0.115 0.000 0.758 232 L CB -0.816 41.196 42.059 -0.078 0.000 0.890 232 L HN 0.808 nan 8.230 nan 0.000 0.433 233 K N 0.056 120.417 120.400 -0.065 0.000 2.002 233 K HA -0.172 4.148 4.320 0.001 0.000 0.209 233 K C 1.969 178.536 176.600 -0.055 0.000 1.048 233 K CA 1.999 58.260 56.287 -0.043 0.000 0.930 233 K CB -0.332 32.148 32.500 -0.032 0.000 0.714 233 K HN 0.530 nan 8.250 nan 0.000 0.438 234 E N -0.066 120.093 120.200 -0.068 0.000 2.058 234 E HA -0.178 4.172 4.350 0.001 0.000 0.194 234 E C 2.105 178.645 176.600 -0.101 0.000 0.997 234 E CA 1.678 58.040 56.400 -0.063 0.000 0.801 234 E CB -0.210 29.462 29.700 -0.047 0.000 0.746 234 E HN 0.319 nan 8.360 nan 0.000 0.450 235 I N 0.803 121.247 120.570 -0.210 0.000 2.252 235 I HA -0.244 3.927 4.170 0.001 0.000 0.245 235 I C 2.364 178.361 176.117 -0.200 0.000 1.102 235 I CA 0.764 61.823 61.300 -0.401 0.000 1.385 235 I CB -0.129 37.415 38.000 -0.760 0.000 1.064 235 I HN -0.001 nan 8.210 nan 0.000 0.414 236 S N 0.366 116.006 115.700 -0.100 0.000 2.368 236 S HA -0.188 4.283 4.470 0.001 0.000 0.225 236 S C 1.592 176.258 174.600 0.110 0.000 1.030 236 S CA 1.374 59.615 58.200 0.069 0.000 0.999 236 S CB -0.286 62.980 63.200 0.112 0.000 0.844 236 S HN 0.432 nan 8.310 nan 0.000 0.459 237 D N 0.988 121.389 120.400 0.002 0.000 2.149 237 D HA -0.007 4.633 4.640 0.001 0.000 0.201 237 D C 1.843 178.120 176.300 -0.038 0.000 0.972 237 D CA 0.452 54.428 54.000 -0.041 0.000 0.835 237 D CB -0.313 40.458 40.800 -0.050 0.000 0.966 237 D HN 0.215 nan 8.370 nan 0.000 0.476 238 L N 0.584 121.790 121.223 -0.028 0.000 2.109 238 L HA -0.000 4.340 4.340 0.001 0.000 0.207 238 L C 2.025 178.880 176.870 -0.024 0.000 1.086 238 L CA 1.179 55.991 54.840 -0.047 0.000 0.760 238 L CB -0.342 41.702 42.059 -0.025 0.000 0.910 238 L HN -0.053 nan 8.230 nan 0.000 0.437 239 I N -0.527 120.066 120.570 0.039 0.000 2.233 239 I HA -0.282 3.889 4.170 0.001 0.000 0.243 239 I C 2.508 178.684 176.117 0.098 0.000 1.093 239 I CA 1.398 62.739 61.300 0.069 0.000 1.380 239 I CB -0.320 37.729 38.000 0.082 0.000 1.067 239 I HN 0.246 nan 8.210 nan 0.000 0.413 240 K N 1.388 121.879 120.400 0.152 0.000 2.103 240 K HA -0.260 4.060 4.320 0.001 0.000 0.207 240 K C 2.202 178.780 176.600 -0.038 0.000 1.048 240 K CA 1.540 57.848 56.287 0.035 0.000 0.930 240 K CB -0.025 32.205 32.500 -0.449 0.000 0.716 240 K HN 0.134 nan 8.250 nan 0.000 0.444 241 K N 0.607 120.981 120.400 -0.044 0.000 1.985 241 K HA -0.197 4.123 4.320 0.001 0.000 0.210 241 K C 1.857 178.450 176.600 -0.011 0.000 1.047 241 K CA 1.879 58.142 56.287 -0.039 0.000 0.932 241 K CB -0.067 32.403 32.500 -0.050 0.000 0.716 241 K HN 0.002 nan 8.250 nan 0.000 0.439 242 E N 1.101 121.290 120.200 -0.019 0.000 2.085 242 E HA -0.157 4.193 4.350 0.001 0.000 0.194 242 E C 1.967 178.579 176.600 0.021 0.000 0.994 242 E CA 1.105 57.502 56.400 -0.005 0.000 0.801 242 E CB -0.215 29.462 29.700 -0.037 0.000 0.743 242 E HN 0.320 nan 8.360 nan 0.000 0.453 243 L N -0.145 121.092 121.223 0.023 0.000 1.989 243 L HA -0.219 4.122 4.340 0.001 0.000 0.211 243 L C 2.390 179.311 176.870 0.084 0.000 1.071 243 L CA 1.701 56.572 54.840 0.051 0.000 0.749 243 L CB -0.805 41.295 42.059 0.068 0.000 0.890 243 L HN 0.162 nan 8.230 nan 0.000 0.431 244 T N -0.519 114.071 114.554 0.060 0.000 2.759 244 T HA -0.201 4.150 4.350 0.001 0.000 0.269 244 T C 1.404 176.151 174.700 0.078 0.000 1.042 244 T CA 1.320 63.456 62.100 0.060 0.000 1.140 244 T CB -0.233 68.643 68.868 0.013 0.000 0.864 244 T HN 0.420 nan 8.240 nan 0.000 0.455 245 E N 0.335 120.580 120.200 0.074 0.000 2.485 245 E HA 0.252 4.603 4.350 0.001 0.000 0.194 245 E C 1.176 177.860 176.600 0.140 0.000 1.098 245 E CA 0.055 56.511 56.400 0.093 0.000 0.878 245 E CB -0.105 29.641 29.700 0.077 0.000 0.939 245 E HN 0.507 nan 8.360 nan 0.000 0.503 246 G N 2.012 110.911 108.800 0.166 0.000 2.225 246 G HA2 -0.289 3.671 3.960 0.001 0.000 0.264 246 G HA3 -0.289 3.671 3.960 0.001 0.000 0.264 246 G C -0.119 174.981 174.900 0.334 0.000 1.060 246 G CA 0.352 45.606 45.100 0.256 0.000 0.833 246 G HN 0.110 nan 8.290 nan 0.000 0.498 247 K N -0.290 120.222 120.400 0.187 0.000 2.185 247 K HA 0.850 5.170 4.320 0.001 0.000 0.240 247 K C 0.484 176.920 176.600 -0.273 0.000 0.983 247 K CA 0.156 56.499 56.287 0.093 0.000 0.873 247 K CB 1.585 34.118 32.500 0.055 0.000 1.118 247 K HN 0.675 nan 8.250 nan 0.000 0.441 248 A N 1.590 124.048 122.820 -0.603 0.000 2.301 248 A HA 0.626 4.946 4.320 0.001 0.000 0.312 248 A C -1.198 176.112 177.584 -0.456 0.000 1.182 248 A CA -0.483 51.018 52.037 -0.893 0.000 0.826 248 A CB 0.033 18.333 19.000 -1.168 0.000 1.134 248 A HN 0.407 nan 8.150 nan 0.000 0.501 249 L N 1.637 122.579 121.223 -0.468 0.000 2.346 249 L HA 0.749 5.089 4.340 0.001 0.000 0.274 249 L C 0.686 177.339 176.870 -0.361 0.000 1.007 249 L CA 0.055 54.700 54.840 -0.325 0.000 0.818 249 L CB 2.036 43.947 42.059 -0.247 0.000 1.284 249 L HN 0.806 nan 8.230 nan 0.000 0.424 250 G N 1.610 110.293 108.800 -0.194 0.000 2.482 250 G HA2 0.693 4.653 3.960 0.001 0.000 0.317 250 G HA3 0.693 4.653 3.960 0.001 0.000 0.317 250 G C -2.071 172.798 174.900 -0.051 0.000 1.241 250 G CA -0.409 44.606 45.100 -0.142 0.000 0.967 250 G HN 0.447 nan 8.290 nan 0.000 0.482 251 L N 1.692 122.870 121.223 -0.075 0.000 2.408 251 L HA 0.770 5.110 4.340 0.001 0.000 0.268 251 L C 0.173 177.012 176.870 -0.051 0.000 0.986 251 L CA -0.548 54.264 54.840 -0.046 0.000 0.820 251 L CB 2.318 44.379 42.059 0.003 0.000 1.303 251 L HN 0.659 nan 8.230 nan 0.000 0.411 252 S N 2.038 117.696 115.700 -0.070 0.000 2.549 252 S HA 0.940 5.410 4.470 0.001 0.000 0.297 252 S C -0.716 173.870 174.600 -0.022 0.000 1.115 252 S CA -0.410 57.706 58.200 -0.140 0.000 1.059 252 S CB 1.475 64.594 63.200 -0.136 0.000 1.046 252 S HN 0.953 nan 8.310 nan 0.000 0.506 253 H N -2.083 116.953 119.070 -0.057 0.000 2.981 253 H HA 0.667 5.223 4.556 0.001 0.000 0.327 253 H C -0.520 174.807 175.328 -0.001 0.000 1.342 253 H CA -0.657 55.384 56.048 -0.011 0.000 1.123 253 H CB 0.193 29.954 29.762 -0.001 0.000 1.851 253 H HN 0.713 nan 8.280 nan 0.000 0.531 254 T N -0.980 113.721 114.554 0.244 0.000 2.918 254 T HA 0.270 4.621 4.350 0.001 0.000 0.302 254 T C -0.335 174.565 174.700 0.335 0.000 1.045 254 T CA -0.275 61.947 62.100 0.204 0.000 1.114 254 T CB 0.674 69.633 68.868 0.152 0.000 0.965 254 T HN 0.589 nan 8.240 nan 0.000 0.540 255 Y N 0.356 120.723 120.300 0.112 0.000 2.968 255 Y HA 0.541 5.091 4.550 0.001 0.000 0.316 255 Y C 1.033 176.950 175.900 0.027 0.000 1.359 255 Y CA -1.526 56.617 58.100 0.072 0.000 1.107 255 Y CB 1.521 39.984 38.460 0.005 0.000 1.374 255 Y HN 0.689 nan 8.280 nan 0.000 0.621 256 A N 0.707 123.537 122.820 0.018 0.000 2.564 256 A HA 0.190 4.511 4.320 0.001 0.000 0.279 256 A C -0.572 176.953 177.584 -0.099 0.000 1.232 256 A CA -0.293 51.707 52.037 -0.061 0.000 0.950 256 A CB -0.991 17.934 19.000 -0.125 0.000 1.138 256 A HN 0.676 nan 8.150 nan 0.000 0.526 257 N N -0.779 117.882 118.700 -0.065 0.000 2.620 257 N HA 0.334 5.075 4.740 0.001 0.000 0.307 257 N C 1.188 176.683 175.510 -0.026 0.000 1.316 257 N CA 0.273 53.280 53.050 -0.071 0.000 0.931 257 N CB -0.252 38.201 38.487 -0.057 0.000 1.116 257 N HN 0.204 nan 8.380 nan 0.000 0.573 258 V N -1.970 117.907 119.914 -0.061 0.000 2.229 258 V HA -0.132 3.988 4.120 0.001 0.000 0.243 258 V C 2.200 178.320 176.094 0.042 0.000 1.042 258 V CA 1.653 63.936 62.300 -0.029 0.000 1.000 258 V CB -1.170 30.581 31.823 -0.121 0.000 0.637 258 V HN 0.523 nan 8.190 nan 0.000 0.446 259 R N 0.654 121.191 120.500 0.063 0.000 2.073 259 R HA 0.203 4.543 4.340 0.001 0.000 0.234 259 R C 1.326 177.682 176.300 0.093 0.000 1.134 259 R CA 1.913 58.072 56.100 0.097 0.000 0.952 259 R CB -0.506 29.863 30.300 0.114 0.000 0.850 259 R HN 0.605 nan 8.270 nan 0.000 0.433 260 I N -0.749 119.884 120.570 0.105 0.000 5.546 260 I HA -0.245 3.926 4.170 0.001 0.000 0.126 260 I C -1.140 175.059 176.117 0.136 0.000 1.814 260 I CA -0.026 61.352 61.300 0.129 0.000 2.037 260 I CB -1.647 36.411 38.000 0.097 0.000 3.357 260 I HN 0.226 nan 8.210 nan 0.000 0.169 261 N N 0.600 119.371 118.700 0.119 0.000 2.296 261 N HA 0.681 5.421 4.740 0.001 0.000 0.294 261 N C -0.800 174.695 175.510 -0.025 0.000 1.033 261 N CA -0.592 52.473 53.050 0.026 0.000 0.839 261 N CB 1.357 39.853 38.487 0.014 0.000 1.395 261 N HN 0.239 nan 8.380 nan 0.000 0.479 262 H N 0.141 118.946 119.070 -0.442 0.000 2.895 262 H HA 0.737 5.293 4.556 0.001 0.000 0.373 262 H C -1.579 173.348 175.328 -0.669 0.000 1.174 262 H CA -0.680 54.967 56.048 -0.667 0.000 1.144 262 H CB 1.188 30.157 29.762 -1.322 0.000 1.793 262 H HN 0.163 nan 8.280 nan 0.000 0.551 263 V N 5.954 125.290 119.914 -0.964 0.000 2.588 263 V HA 0.466 4.586 4.120 0.001 0.000 0.304 263 V C -0.047 175.649 176.094 -0.664 0.000 1.042 263 V CA -0.683 61.209 62.300 -0.680 0.000 0.877 263 V CB 1.215 32.718 31.823 -0.533 0.000 0.996 263 V HN 0.762 nan 8.190 nan 0.000 0.425 264 I N 0.494 120.835 120.570 -0.381 0.000 3.074 264 I HA 0.672 4.842 4.170 0.001 0.000 0.310 264 I C -0.845 175.139 176.117 -0.221 0.000 1.153 264 I CA -0.924 60.234 61.300 -0.237 0.000 0.993 264 I CB 2.641 40.598 38.000 -0.073 0.000 1.237 264 I HN 0.434 nan 8.210 nan 0.000 0.443 265 N N 2.869 121.431 118.700 -0.231 0.000 2.479 265 N HA 0.431 5.172 4.740 0.001 0.000 0.285 265 N C -1.307 173.878 175.510 -0.542 0.000 1.075 265 N CA -0.405 52.365 53.050 -0.467 0.000 0.967 265 N CB 2.609 40.780 38.487 -0.528 0.000 1.137 265 N HN 0.547 nan 8.380 nan 0.000 0.472 266 L N 2.851 123.693 121.223 -0.635 0.000 2.318 266 L HA 0.341 4.681 4.340 0.001 0.000 0.277 266 L C -0.208 176.345 176.870 -0.527 0.000 1.008 266 L CA -0.643 53.931 54.840 -0.445 0.000 0.846 266 L CB 0.667 42.559 42.059 -0.278 0.000 1.220 266 L HN 0.676 nan 8.230 nan 0.000 0.423 267 W N 3.714 124.940 121.300 -0.123 0.000 2.630 267 W HA 0.343 5.003 4.660 0.001 0.000 0.271 267 W C 1.107 177.449 176.519 -0.295 0.000 1.244 267 W CA 0.220 57.518 57.345 -0.078 0.000 1.353 267 W CB 0.495 30.022 29.460 0.111 0.000 1.080 267 W HN 0.566 nan 8.180 nan 0.000 0.594 268 G N -0.704 107.792 108.800 -0.507 0.000 2.692 268 G HA2 0.676 4.637 3.960 0.001 0.000 0.291 268 G HA3 0.676 4.637 3.960 0.001 0.000 0.291 268 G C -2.005 172.538 174.900 -0.594 0.000 1.423 268 G CA -0.378 44.068 45.100 -1.089 0.000 0.843 268 G HN 0.113 nan 8.290 nan 0.000 0.486 269 A N 0.409 122.936 122.820 -0.487 0.000 2.515 269 A HA 0.778 5.099 4.320 0.001 0.000 0.298 269 A C -1.819 175.534 177.584 -0.384 0.000 1.059 269 A CA -0.658 51.123 52.037 -0.426 0.000 0.698 269 A CB 2.084 20.768 19.000 -0.527 0.000 1.289 269 A HN 0.450 nan 8.150 nan 0.000 0.404 270 D N 0.798 120.919 120.400 -0.465 0.000 2.308 270 D HA 0.687 5.328 4.640 0.001 0.000 0.242 270 D C -1.104 174.884 176.300 -0.521 0.000 1.059 270 D CA 0.415 54.258 54.000 -0.262 0.000 0.830 270 D CB 1.074 41.828 40.800 -0.076 0.000 1.161 270 D HN 0.259 nan 8.370 nan 0.000 0.494 271 F N 0.829 120.770 119.950 -0.015 0.000 2.556 271 F HA 0.299 4.827 4.527 0.001 0.000 0.327 271 F C 0.909 176.703 175.800 -0.011 0.000 1.059 271 F CA -1.089 56.897 58.000 -0.024 0.000 0.953 271 F CB 1.108 40.092 39.000 -0.026 0.000 1.227 271 F HN 0.152 nan 8.300 nan 0.000 0.478 272 D N -0.957 119.536 120.400 0.155 0.000 2.507 272 D HA 0.201 4.842 4.640 0.001 0.000 0.280 272 D C 1.202 177.553 176.300 0.085 0.000 1.219 272 D CA -0.084 53.969 54.000 0.088 0.000 1.085 272 D CB -0.095 40.733 40.800 0.046 0.000 1.134 272 D HN 0.409 nan 8.370 nan 0.000 0.583 273 S N -0.700 115.031 115.700 0.051 0.000 2.383 273 S HA -0.233 4.238 4.470 0.001 0.000 0.229 273 S C 1.088 175.704 174.600 0.028 0.000 1.030 273 S CA 1.208 59.429 58.200 0.036 0.000 1.002 273 S CB -0.980 62.234 63.200 0.023 0.000 0.829 273 S HN 0.548 nan 8.310 nan 0.000 0.467 274 N N 1.124 119.841 118.700 0.028 0.000 2.383 274 N HA 0.381 5.122 4.740 0.001 0.000 0.192 274 N C 1.058 176.581 175.510 0.022 0.000 1.141 274 N CA 0.461 53.522 53.050 0.017 0.000 0.851 274 N CB 0.260 38.754 38.487 0.011 0.000 0.976 274 N HN 0.617 nan 8.380 nan 0.000 0.465 275 G N -0.058 108.771 108.800 0.047 0.000 2.179 275 G HA2 -0.282 3.678 3.960 0.001 0.000 0.260 275 G HA3 -0.282 3.678 3.960 0.001 0.000 0.260 275 G C -0.235 174.757 174.900 0.153 0.000 0.977 275 G CA -0.385 44.746 45.100 0.051 0.000 0.641 275 G HN 0.303 nan 8.290 nan 0.000 0.533 276 N N 0.372 119.147 118.700 0.125 0.000 2.529 276 N HA 0.410 5.151 4.740 0.001 0.000 0.278 276 N C 0.286 175.859 175.510 0.106 0.000 1.146 276 N CA -0.506 52.607 53.050 0.104 0.000 0.980 276 N CB 1.333 39.837 38.487 0.028 0.000 1.124 276 N HN 0.142 nan 8.380 nan 0.000 0.458 277 L N 2.668 123.907 121.223 0.027 0.000 2.525 277 L HA -0.027 4.314 4.340 0.001 0.000 0.278 277 L C 1.416 178.182 176.870 -0.174 0.000 1.218 277 L CA 0.934 55.651 54.840 -0.205 0.000 0.878 277 L CB 0.388 42.304 42.059 -0.239 0.000 1.127 277 L HN 0.458 nan 8.230 nan 0.000 0.492 278 K N 2.692 122.950 120.400 -0.236 0.000 2.403 278 K HA 0.494 4.815 4.320 0.001 0.000 0.199 278 K C -0.291 176.191 176.600 -0.196 0.000 1.199 278 K CA 0.795 56.995 56.287 -0.144 0.000 0.924 278 K CB 0.773 33.215 32.500 -0.096 0.000 1.137 278 K HN 0.659 nan 8.250 nan 0.000 0.510 279 A N 0.957 123.580 122.820 -0.327 0.000 2.610 279 A HA 0.707 5.027 4.320 0.001 0.000 0.291 279 A C -1.399 175.864 177.584 -0.535 0.000 1.086 279 A CA -0.807 50.968 52.037 -0.437 0.000 0.677 279 A CB 1.090 19.755 19.000 -0.559 0.000 1.278 279 A HN 0.137 nan 8.150 nan 0.000 0.414 280 I N -2.333 117.866 120.570 -0.617 0.000 2.769 280 I HA 0.725 4.896 4.170 0.001 0.000 0.298 280 I C -1.770 173.860 176.117 -0.812 0.000 1.128 280 I CA -0.885 60.067 61.300 -0.580 0.000 1.031 280 I CB 2.006 39.806 38.000 -0.334 0.000 1.235 280 I HN 0.563 nan 8.210 nan 0.000 0.423 281 Y N 4.741 124.845 120.300 -0.326 0.000 2.331 281 Y HA 0.671 5.221 4.550 0.001 0.000 0.338 281 Y C 0.330 176.158 175.900 -0.119 0.000 0.976 281 Y CA -0.720 57.268 58.100 -0.187 0.000 1.137 281 Y CB 1.846 40.235 38.460 -0.117 0.000 1.172 281 Y HN 0.560 nan 8.280 nan 0.000 0.478 282 V N -0.464 119.416 119.914 -0.056 0.000 3.102 282 V HA 0.928 5.048 4.120 0.001 0.000 0.312 282 V C -0.491 175.682 176.094 0.132 0.000 1.135 282 V CA -0.949 61.338 62.300 -0.021 0.000 1.022 282 V CB 1.951 33.595 31.823 -0.298 0.000 1.056 282 V HN 0.721 nan 8.190 nan 0.000 0.436 283 T N -0.489 114.222 114.554 0.261 0.000 2.887 283 T HA 0.727 5.078 4.350 0.001 0.000 0.288 283 T C -1.196 173.601 174.700 0.162 0.000 1.021 283 T CA -0.343 61.947 62.100 0.318 0.000 1.000 283 T CB 1.757 70.986 68.868 0.602 0.000 1.034 283 T HN 1.062 nan 8.240 nan 0.000 0.467 284 D N 0.617 121.111 120.400 0.155 0.000 2.863 284 D HA 0.303 4.943 4.640 0.001 0.000 0.245 284 D C 1.052 177.437 176.300 0.143 0.000 1.211 284 D CA -0.602 53.487 54.000 0.147 0.000 0.888 284 D CB 2.309 43.250 40.800 0.235 0.000 1.483 284 D HN 0.544 nan 8.370 nan 0.000 0.533 285 S N 2.290 118.038 115.700 0.080 0.000 2.555 285 S HA -0.071 4.399 4.470 0.001 0.000 0.230 285 S C 0.882 175.551 174.600 0.115 0.000 0.978 285 S CA 0.547 58.763 58.200 0.026 0.000 0.934 285 S CB 0.162 63.290 63.200 -0.120 0.000 0.766 285 S HN 0.357 nan 8.310 nan 0.000 0.533 286 D N 1.658 122.214 120.400 0.259 0.000 2.271 286 D HA 0.202 4.843 4.640 0.001 0.000 0.206 286 D C 0.334 176.832 176.300 0.332 0.000 0.967 286 D CA 0.307 54.535 54.000 0.381 0.000 0.867 286 D CB 0.042 41.117 40.800 0.459 0.000 0.960 286 D HN 0.320 nan 8.370 nan 0.000 0.509 287 S N 1.178 117.031 115.700 0.254 0.000 2.560 287 S HA -0.011 4.460 4.470 0.001 0.000 0.284 287 S C 0.338 175.040 174.600 0.170 0.000 1.327 287 S CA -0.582 57.737 58.200 0.198 0.000 1.055 287 S CB 0.513 63.817 63.200 0.174 0.000 0.868 287 S HN 0.221 nan 8.310 nan 0.000 0.506 288 N N 1.488 120.270 118.700 0.136 0.000 2.412 288 N HA -0.009 4.732 4.740 0.001 0.000 0.254 288 N C 1.028 176.600 175.510 0.103 0.000 1.232 288 N CA 0.381 53.501 53.050 0.116 0.000 0.880 288 N CB 0.575 39.109 38.487 0.079 0.000 1.076 288 N HN 0.644 nan 8.380 nan 0.000 0.458 289 A N 2.796 125.674 122.820 0.098 0.000 2.076 289 A HA -0.172 4.149 4.320 0.001 0.000 0.220 289 A C 2.061 179.701 177.584 0.094 0.000 1.160 289 A CA 2.011 54.096 52.037 0.079 0.000 0.653 289 A CB -0.774 18.264 19.000 0.063 0.000 0.801 289 A HN 0.831 nan 8.150 nan 0.000 0.455 290 S N -0.689 115.066 115.700 0.091 0.000 2.489 290 S HA 0.008 4.479 4.470 0.001 0.000 0.228 290 S C 1.678 176.354 174.600 0.127 0.000 0.995 290 S CA 0.699 58.962 58.200 0.104 0.000 0.934 290 S CB -0.339 62.911 63.200 0.082 0.000 0.771 290 S HN 0.338 nan 8.310 nan 0.000 0.522 291 I N 2.354 122.974 120.570 0.083 0.000 2.094 291 I HA 0.144 4.314 4.170 0.001 0.000 0.234 291 I C 2.214 178.475 176.117 0.240 0.000 1.063 291 I CA 1.811 63.129 61.300 0.030 0.000 1.328 291 I CB -2.271 35.719 38.000 -0.017 0.000 1.058 291 I HN 0.570 nan 8.210 nan 0.000 0.400 292 G N 0.788 109.737 108.800 0.247 0.000 2.520 292 G HA2 -0.317 3.643 3.960 0.001 0.000 0.248 292 G HA3 -0.317 3.643 3.960 0.001 0.000 0.248 292 G C 0.073 175.170 174.900 0.328 0.000 1.161 292 G CA 0.152 45.484 45.100 0.387 0.000 0.946 292 G HN 0.321 nan 8.290 nan 0.000 0.565 293 M N 1.793 121.516 119.600 0.204 0.000 2.227 293 M HA 0.615 5.095 4.480 0.001 0.000 0.349 293 M C 0.148 176.573 176.300 0.208 0.000 1.443 293 M CA 0.508 55.791 55.300 -0.028 0.000 1.110 293 M CB 0.336 32.588 32.600 -0.579 0.000 1.773 293 M HN 0.461 nan 8.290 nan 0.000 0.463 294 K N 3.532 124.034 120.400 0.170 0.000 2.166 294 K HA 0.479 4.799 4.320 0.001 0.000 0.245 294 K C -1.023 175.607 176.600 0.050 0.000 0.967 294 K CA -0.923 55.457 56.287 0.155 0.000 0.863 294 K CB 1.550 34.027 32.500 -0.039 0.000 1.107 294 K HN 0.527 nan 8.250 nan 0.000 0.436 295 K N 2.761 123.203 120.400 0.070 0.000 2.307 295 K HA 0.245 4.566 4.320 0.001 0.000 0.263 295 K C -1.357 175.177 176.600 -0.110 0.000 0.973 295 K CA -0.404 55.744 56.287 -0.231 0.000 0.846 295 K CB 0.654 33.057 32.500 -0.162 0.000 1.100 295 K HN 0.597 nan 8.250 nan 0.000 0.438 296 Y N 3.185 123.237 120.300 -0.414 0.000 2.409 296 Y HA 0.303 4.854 4.550 0.001 0.000 0.339 296 Y C -0.117 175.544 175.900 -0.400 0.000 1.033 296 Y CA -1.361 56.566 58.100 -0.288 0.000 1.094 296 Y CB 1.375 39.715 38.460 -0.199 0.000 1.210 296 Y HN 0.431 nan 8.280 nan 0.000 0.456 297 F N 1.564 121.487 119.950 -0.045 0.000 2.375 297 F HA 0.404 4.931 4.527 0.001 0.000 0.333 297 F C -0.154 175.569 175.800 -0.129 0.000 1.104 297 F CA -0.539 57.393 58.000 -0.113 0.000 1.149 297 F CB 1.115 40.050 39.000 -0.108 0.000 1.190 297 F HN -0.006 nan 8.300 nan 0.000 0.533 298 V N 2.206 122.147 119.914 0.044 0.000 2.444 298 V HA 0.871 4.991 4.120 0.001 0.000 0.294 298 V C 0.024 176.099 176.094 -0.031 0.000 1.022 298 V CA -0.505 61.772 62.300 -0.040 0.000 0.850 298 V CB 1.114 32.865 31.823 -0.119 0.000 0.992 298 V HN 0.946 nan 8.190 nan 0.000 0.426 299 G N 2.682 111.455 108.800 -0.046 0.000 2.608 299 G HA2 0.574 4.534 3.960 0.001 0.000 0.291 299 G HA3 0.574 4.534 3.960 0.001 0.000 0.291 299 G C -1.620 173.244 174.900 -0.060 0.000 1.425 299 G CA -0.610 44.460 45.100 -0.051 0.000 0.787 299 G HN 0.429 nan 8.290 nan 0.000 0.484 300 V N 1.803 121.684 119.914 -0.056 0.000 2.432 300 V HA 0.228 4.348 4.120 0.001 0.000 0.271 300 V C 0.878 176.941 176.094 -0.050 0.000 1.046 300 V CA -0.630 61.638 62.300 -0.053 0.000 0.945 300 V CB 0.421 32.216 31.823 -0.048 0.000 0.992 300 V HN 0.845 nan 8.190 nan 0.000 0.471 301 N N 2.978 121.650 118.700 -0.047 0.000 2.364 301 N HA 0.104 4.844 4.740 0.001 0.000 0.264 301 N C 1.239 176.727 175.510 -0.038 0.000 1.263 301 N CA -0.048 52.975 53.050 -0.045 0.000 0.959 301 N CB 0.657 39.118 38.487 -0.044 0.000 1.204 301 N HN 0.547 nan 8.380 nan 0.000 0.550 302 S N -1.724 113.955 115.700 -0.036 0.000 2.500 302 S HA -0.090 4.381 4.470 0.001 0.000 0.239 302 S C 1.410 175.995 174.600 -0.024 0.000 0.989 302 S CA 0.484 58.666 58.200 -0.030 0.000 0.951 302 S CB -0.391 62.791 63.200 -0.030 0.000 0.759 302 S HN 0.698 nan 8.310 nan 0.000 0.523 303 A N 0.354 123.160 122.820 -0.022 0.000 2.387 303 A HA 0.658 4.979 4.320 0.001 0.000 0.234 303 A C 1.490 179.064 177.584 -0.016 0.000 1.253 303 A CA 0.147 52.174 52.037 -0.016 0.000 0.894 303 A CB -0.732 18.261 19.000 -0.012 0.000 0.963 303 A HN 1.405 nan 8.150 nan 0.000 0.508 304 G N 0.057 108.844 108.800 -0.022 0.000 2.147 304 G HA2 -0.216 3.745 3.960 0.001 0.000 0.244 304 G HA3 -0.216 3.745 3.960 0.001 0.000 0.244 304 G C -0.117 174.768 174.900 -0.025 0.000 1.005 304 G CA 0.373 45.459 45.100 -0.024 0.000 0.713 304 G HN 0.381 nan 8.290 nan 0.000 0.515 305 K N 0.264 120.648 120.400 -0.026 0.000 2.182 305 K HA 0.582 4.902 4.320 0.001 0.000 0.262 305 K C 0.400 176.974 176.600 -0.043 0.000 0.957 305 K CA -0.883 55.388 56.287 -0.026 0.000 0.842 305 K CB 2.375 34.867 32.500 -0.013 0.000 1.099 305 K HN 0.074 nan 8.250 nan 0.000 0.438 306 V N 2.365 122.245 119.914 -0.057 0.000 2.479 306 V HA 0.259 4.379 4.120 0.001 0.000 0.281 306 V C 0.364 176.418 176.094 -0.067 0.000 1.031 306 V CA -0.064 62.186 62.300 -0.084 0.000 1.038 306 V CB 0.448 32.186 31.823 -0.142 0.000 0.981 306 V HN 0.873 nan 8.190 nan 0.000 0.478 307 A N 6.556 129.334 122.820 -0.071 0.000 2.469 307 A HA 0.965 5.286 4.320 0.001 0.000 0.299 307 A C -0.729 176.797 177.584 -0.095 0.000 1.098 307 A CA -0.767 51.226 52.037 -0.074 0.000 0.737 307 A CB 1.728 20.687 19.000 -0.069 0.000 1.312 307 A HN 0.899 nan 8.150 nan 0.000 0.414 308 I N -1.653 118.831 120.570 -0.143 0.000 2.646 308 I HA 0.896 5.066 4.170 0.001 0.000 0.299 308 I C -0.386 175.535 176.117 -0.327 0.000 1.036 308 I CA -0.635 60.553 61.300 -0.188 0.000 1.074 308 I CB 2.107 40.009 38.000 -0.163 0.000 1.258 308 I HN 0.560 nan 8.210 nan 0.000 0.430 309 S N 2.394 117.896 115.700 -0.329 0.000 2.567 309 S HA 0.661 5.132 4.470 0.001 0.000 0.270 309 S C 0.329 174.803 174.600 -0.210 0.000 1.152 309 S CA 0.046 58.031 58.200 -0.358 0.000 0.835 309 S CB 1.850 64.956 63.200 -0.158 0.000 1.115 309 S HN 0.981 nan 8.310 nan 0.000 0.459 310 A N 2.309 125.028 122.820 -0.168 0.000 2.168 310 A HA 0.273 4.593 4.320 0.001 0.000 0.215 310 A C 0.739 178.521 177.584 0.330 0.000 1.152 310 A CA 0.996 53.129 52.037 0.159 0.000 0.716 310 A CB -0.149 18.955 19.000 0.174 0.000 0.794 310 A HN 0.594 nan 8.150 nan 0.000 0.465 311 K N -0.144 120.387 120.400 0.219 0.000 2.395 311 K HA 0.337 4.658 4.320 0.001 0.000 0.247 311 K C -0.546 175.864 176.600 -0.316 0.000 0.973 311 K CA -0.783 55.544 56.287 0.067 0.000 0.828 311 K CB 1.659 34.136 32.500 -0.037 0.000 1.272 311 K HN 0.285 nan 8.250 nan 0.000 0.439 312 E N 1.508 121.089 120.200 -1.033 0.000 2.696 312 E HA -0.140 4.211 4.350 0.001 0.000 0.270 312 E C -0.363 175.962 176.600 -0.457 0.000 0.958 312 E CA 0.353 56.077 56.400 -1.126 0.000 0.964 312 E CB 0.425 29.663 29.700 -0.771 0.000 0.948 312 E HN 0.219 nan 8.360 nan 0.000 0.472 313 I N 4.878 125.261 120.570 -0.311 0.000 2.322 313 I HA 0.114 4.285 4.170 0.001 0.000 0.292 313 I C 0.541 176.568 176.117 -0.150 0.000 1.060 313 I CA 0.559 61.759 61.300 -0.167 0.000 1.309 313 I CB 0.442 38.381 38.000 -0.101 0.000 1.415 313 I HN 0.469 nan 8.210 nan 0.000 0.492 314 K N 4.438 124.760 120.400 -0.130 0.000 2.047 314 K HA 0.394 4.715 4.320 0.001 0.000 0.244 314 K C 0.731 177.284 176.600 -0.078 0.000 1.048 314 K CA -0.803 55.421 56.287 -0.105 0.000 0.871 314 K CB 1.289 33.723 32.500 -0.111 0.000 1.445 314 K HN 0.192 nan 8.250 nan 0.000 0.514 315 E N 1.344 121.505 120.200 -0.066 0.000 2.112 315 E HA -0.101 4.249 4.350 0.001 0.000 0.190 315 E C 0.746 177.316 176.600 -0.050 0.000 0.979 315 E CA 1.270 57.639 56.400 -0.052 0.000 0.814 315 E CB 0.021 29.694 29.700 -0.045 0.000 0.762 315 E HN 0.472 nan 8.360 nan 0.000 0.460 316 D N 0.324 120.691 120.400 -0.056 0.000 2.355 316 D HA -0.047 4.593 4.640 0.001 0.000 0.218 316 D C 0.243 176.509 176.300 -0.057 0.000 1.004 316 D CA 0.325 54.294 54.000 -0.051 0.000 0.880 316 D CB -0.087 40.682 40.800 -0.052 0.000 0.911 316 D HN -0.027 nan 8.370 nan 0.000 0.528 317 N N 0.815 119.473 118.700 -0.069 0.000 2.640 317 N HA 0.131 4.872 4.740 0.001 0.000 0.262 317 N C 0.751 176.215 175.510 -0.076 0.000 1.174 317 N CA -0.338 52.666 53.050 -0.076 0.000 0.791 317 N CB 0.911 39.338 38.487 -0.100 0.000 1.279 317 N HN -0.042 nan 8.380 nan 0.000 0.535 318 I N -0.140 120.393 120.570 -0.061 0.000 3.059 318 I HA 0.421 4.591 4.170 0.001 0.000 0.270 318 I C 1.065 177.144 176.117 -0.065 0.000 1.238 318 I CA 0.243 61.509 61.300 -0.057 0.000 1.478 318 I CB -0.558 37.418 38.000 -0.040 0.000 1.097 318 I HN 0.455 nan 8.210 nan 0.000 0.455 319 G N 1.547 110.302 108.800 -0.075 0.000 2.752 319 G HA2 -0.078 3.882 3.960 0.001 0.000 0.234 319 G HA3 -0.078 3.882 3.960 0.001 0.000 0.234 319 G C -0.281 174.571 174.900 -0.080 0.000 1.367 319 G CA -0.222 44.818 45.100 -0.101 0.000 0.879 319 G HN 1.037 nan 8.290 nan 0.000 0.563 320 A N -0.294 122.453 122.820 -0.121 0.000 2.288 320 A HA 0.705 5.025 4.320 0.001 0.000 0.320 320 A C 0.454 178.008 177.584 -0.049 0.000 1.217 320 A CA 0.672 52.671 52.037 -0.063 0.000 0.840 320 A CB 1.122 20.070 19.000 -0.086 0.000 1.179 320 A HN 1.097 nan 8.150 nan 0.000 0.504 321 Q N 1.903 121.712 119.800 0.015 0.000 2.361 321 Q HA 0.342 4.682 4.340 0.001 0.000 0.276 321 Q C -0.026 176.026 176.000 0.087 0.000 1.022 321 Q CA -0.201 55.621 55.803 0.031 0.000 0.898 321 Q CB 0.625 29.388 28.738 0.041 0.000 1.246 321 Q HN 0.838 nan 8.270 nan 0.000 0.410 322 V N 2.735 122.704 119.914 0.092 0.000 2.607 322 V HA 0.216 4.336 4.120 0.001 0.000 0.289 322 V C 0.532 176.777 176.094 0.252 0.000 1.053 322 V CA -0.212 62.205 62.300 0.194 0.000 0.996 322 V CB 1.038 32.979 31.823 0.197 0.000 0.995 322 V HN 0.968 nan 8.190 nan 0.000 0.476 323 L N 3.273 124.621 121.223 0.207 0.000 2.433 323 L HA 0.661 5.002 4.340 0.001 0.000 0.200 323 L C 1.258 178.080 176.870 -0.080 0.000 1.059 323 L CA 0.993 55.898 54.840 0.107 0.000 0.835 323 L CB 0.135 42.214 42.059 0.032 0.000 1.076 323 L HN 0.957 nan 8.230 nan 0.000 0.481 324 G N -0.714 107.863 108.800 -0.372 0.000 2.682 324 G HA2 0.564 4.524 3.960 0.001 0.000 0.303 324 G HA3 0.564 4.524 3.960 0.001 0.000 0.303 324 G C -2.381 171.851 174.900 -1.114 0.000 1.341 324 G CA -0.320 44.195 45.100 -0.975 0.000 0.784 324 G HN -0.171 nan 8.290 nan 0.000 0.497 325 L N -0.832 119.680 121.223 -1.185 0.000 2.445 325 L HA 0.867 5.208 4.340 0.001 0.000 0.262 325 L C -1.805 174.545 176.870 -0.867 0.000 0.974 325 L CA -0.749 53.605 54.840 -0.809 0.000 0.822 325 L CB 1.923 43.674 42.059 -0.514 0.000 1.339 325 L HN 0.457 nan 8.230 nan 0.000 0.409 326 F N 1.278 121.114 119.950 -0.190 0.000 2.532 326 F HA 0.819 5.347 4.527 0.001 0.000 0.321 326 F C 0.259 175.978 175.800 -0.136 0.000 1.089 326 F CA -0.465 57.438 58.000 -0.162 0.000 0.926 326 F CB 2.489 41.360 39.000 -0.216 0.000 1.168 326 F HN 0.519 nan 8.300 nan 0.000 0.459 327 T N 0.430 115.033 114.554 0.082 0.000 2.906 327 T HA 0.805 5.155 4.350 0.001 0.000 0.295 327 T C -1.706 173.002 174.700 0.013 0.000 1.075 327 T CA -0.831 61.279 62.100 0.015 0.000 1.005 327 T CB 2.019 70.914 68.868 0.045 0.000 1.136 327 T HN 0.584 nan 8.240 nan 0.000 0.498 328 L N 1.953 123.179 121.223 0.005 0.000 2.438 328 L HA 0.749 5.089 4.340 0.001 0.000 0.270 328 L C -0.280 176.743 176.870 0.255 0.000 0.972 328 L CA -0.307 54.581 54.840 0.081 0.000 0.831 328 L CB 2.107 44.206 42.059 0.066 0.000 1.273 328 L HN 1.086 nan 8.230 nan 0.000 0.405 329 S N 1.193 117.068 115.700 0.292 0.000 2.608 329 S HA 0.442 4.912 4.470 0.001 0.000 0.291 329 S C 1.157 176.093 174.600 0.560 0.000 1.146 329 S CA 0.130 58.570 58.200 0.400 0.000 1.043 329 S CB 1.284 64.640 63.200 0.261 0.000 1.037 329 S HN 0.897 nan 8.310 nan 0.000 0.520 330 T N -1.127 113.731 114.554 0.507 0.000 2.759 330 T HA 0.112 4.463 4.350 0.001 0.000 0.269 330 T C 1.658 176.564 174.700 0.343 0.000 1.042 330 T CA 1.241 63.519 62.100 0.296 0.000 1.140 330 T CB -1.511 67.380 68.868 0.039 0.000 0.864 330 T HN 2.241 nan 8.240 nan 0.000 0.455 331 G N 1.995 110.985 108.800 0.318 0.000 2.198 331 G HA2 -0.337 3.623 3.960 0.001 0.000 0.260 331 G HA3 -0.337 3.623 3.960 0.001 0.000 0.260 331 G C 0.657 175.754 174.900 0.329 0.000 1.025 331 G CA 0.634 45.921 45.100 0.311 0.000 0.769 331 G HN 0.888 nan 8.290 nan 0.000 0.507 332 Q N -0.948 119.034 119.800 0.302 0.000 2.437 332 Q HA 0.001 4.341 4.340 0.001 0.000 0.210 332 Q C 0.695 176.910 176.000 0.359 0.000 0.972 332 Q CA 1.311 57.337 55.803 0.372 0.000 0.903 332 Q CB 0.166 29.011 28.738 0.178 0.000 0.967 332 Q HN 0.404 nan 8.270 nan 0.000 0.486 333 D N 0.530 121.079 120.400 0.248 0.000 2.424 333 D HA 0.133 4.774 4.640 0.001 0.000 0.220 333 D C 0.081 176.465 176.300 0.139 0.000 1.150 333 D CA 0.065 54.175 54.000 0.184 0.000 0.831 333 D CB 0.898 41.778 40.800 0.133 0.000 0.981 333 D HN 0.148 nan 8.370 nan 0.000 0.500 334 S N -0.851 114.911 115.700 0.104 0.000 2.650 334 S HA 0.089 4.559 4.470 0.001 0.000 0.240 334 S C 1.129 175.569 174.600 -0.266 0.000 1.007 334 S CA -0.638 57.513 58.200 -0.082 0.000 0.984 334 S CB 0.110 63.259 63.200 -0.085 0.000 0.910 334 S HN 0.299 nan 8.310 nan 0.000 0.509 335 W N 2.482 123.777 121.300 -0.009 0.000 2.476 335 W HA 0.226 4.887 4.660 0.001 0.000 0.281 335 W C 1.121 177.643 176.519 0.006 0.000 1.230 335 W CA -0.275 57.063 57.345 -0.012 0.000 1.287 335 W CB -0.087 29.405 29.460 0.053 0.000 1.108 335 W HN 0.189 nan 8.180 nan 0.000 0.567 336 N N 1.667 120.498 118.700 0.218 0.000 2.483 336 N HA -0.050 4.691 4.740 0.001 0.000 0.264 336 N C 0.514 176.075 175.510 0.086 0.000 1.197 336 N CA 0.528 53.665 53.050 0.144 0.000 0.927 336 N CB 0.976 39.525 38.487 0.104 0.000 1.065 336 N HN 0.279 nan 8.380 nan 0.000 0.461 337 Q N 0.642 120.498 119.800 0.092 0.000 2.281 337 Q HA 0.010 4.350 4.340 0.001 0.000 0.215 337 Q C 1.217 177.246 176.000 0.047 0.000 0.867 337 Q CA 0.338 56.179 55.803 0.063 0.000 0.940 337 Q CB 0.517 29.313 28.738 0.097 0.000 1.111 337 Q HN 0.744 nan 8.270 nan 0.000 0.513 338 T N -2.809 111.774 114.554 0.048 0.000 3.081 338 T HA 0.051 4.401 4.350 0.001 0.000 0.250 338 T C 0.779 175.496 174.700 0.029 0.000 1.100 338 T CA -0.233 61.888 62.100 0.035 0.000 1.038 338 T CB 0.021 68.909 68.868 0.033 0.000 0.962 338 T HN -0.005 nan 8.240 nan 0.000 0.516 339 N N 0.000 118.719 118.700 0.032 0.000 1.763 339 N HA 0.000 4.740 4.740 0.001 0.000 0.220 339 N CA 0.000 53.067 53.050 0.028 0.000 0.885 339 N CB 0.000 38.502 38.487 0.024 0.000 1.341 339 N HN 0.000 nan 8.380 nan 0.000 0.667