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 2xl7_1_A DATA FIRST_RESID 34 DATA SEQUENCE EIHTFDDIPX PKLADPLLIY TPANEIFDIA ScSAKDIGFA IAHAQIPPGG DATA SEQUENCE GPXPHIHYFI NEWFWTPEGG IELFHSTKQY PNXDELPVVG GAGRGDLYSI DATA SEQUENCE QSEPKQLIYS PNHYXHGFVN PTDKTLPIVF VWXRNEVAPD FPYHDGGXRE DATA SEQUENCE YFQAVGPRIT DLNNLPELTN AQRAAFASEA PKYGINQSSY FXEYVNTISD DATA SEQUENCE KLPAQIAKLK NDKDLERXVE VIEAFNRGDK SVTcS 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.618 176.600 0.030 0.000 1.382 34 E CA 0.000 56.410 56.400 0.016 0.000 0.976 34 E CB 0.000 29.712 29.700 0.020 0.000 0.812 35 I N 0.657 121.247 120.570 0.034 0.000 2.577 35 I HA 0.547 4.712 4.170 -0.009 0.000 0.300 35 I C -0.293 175.886 176.117 0.103 0.000 0.990 35 I CA -0.700 60.633 61.300 0.056 0.000 1.283 35 I CB 1.069 39.089 38.000 0.033 0.000 1.411 35 I HN 0.554 nan 8.210 nan 0.000 0.515 36 H N 2.797 121.889 119.070 0.036 0.000 2.517 36 H HA 0.449 4.997 4.556 -0.012 0.000 0.317 36 H C -0.544 174.852 175.328 0.112 0.000 1.080 36 H CA -0.018 56.069 56.048 0.066 0.000 1.301 36 H CB 1.326 31.124 29.762 0.061 0.000 1.425 36 H HN 0.850 nan 8.280 nan 0.000 0.471 37 T N 4.028 118.436 114.554 -0.243 0.000 2.950 37 T HA 0.540 4.884 4.350 -0.009 0.000 0.288 37 T C -1.624 173.082 174.700 0.010 0.000 1.035 37 T CA -0.486 61.594 62.100 -0.034 0.000 1.028 37 T CB 0.432 69.292 68.868 -0.013 0.000 1.109 37 T HN 0.419 nan 8.240 nan 0.000 0.514 38 F N 1.273 121.224 119.950 0.002 0.000 2.635 38 F HA 0.358 4.875 4.527 -0.015 0.000 0.314 38 F C 0.268 176.059 175.800 -0.015 0.000 1.119 38 F CA -0.788 57.142 58.000 -0.117 0.000 1.000 38 F CB 2.173 41.001 39.000 -0.288 0.000 1.278 38 F HN 0.650 nan 8.300 nan 0.000 0.446 39 D N 1.283 121.428 120.400 -0.426 0.000 2.213 39 D HA 0.040 4.675 4.640 -0.009 0.000 0.205 39 D C -0.696 175.572 176.300 -0.053 0.000 0.961 39 D CA 1.252 55.167 54.000 -0.141 0.000 0.853 39 D CB 0.357 41.023 40.800 -0.222 0.000 0.967 39 D HN 0.440 nan 8.370 nan 0.000 0.496 40 D N -0.859 119.310 120.400 -0.385 0.000 2.861 40 D HA 0.259 4.893 4.640 -0.009 0.000 0.216 40 D C -1.454 174.585 176.300 -0.434 0.000 1.323 40 D CA -0.412 53.392 54.000 -0.326 0.000 0.917 40 D CB 1.059 41.785 40.800 -0.123 0.000 1.582 40 D HN -0.038 nan 8.370 nan 0.000 0.576 41 I N 5.315 125.498 120.570 -0.644 0.000 2.464 41 I HA 0.346 4.511 4.170 -0.009 0.000 0.277 41 I C -2.026 174.122 176.117 0.052 0.000 1.040 41 I CA -1.679 59.423 61.300 -0.330 0.000 1.153 41 I CB 1.523 39.226 38.000 -0.494 0.000 1.274 41 I HN 0.152 nan 8.210 nan 0.000 0.469 45 K N 3.044 123.603 120.400 0.266 0.000 2.206 45 K HA 0.414 4.729 4.320 -0.009 0.000 0.268 45 K C 0.181 176.944 176.600 0.272 0.000 1.111 45 K CA -0.379 56.017 56.287 0.181 0.000 0.955 45 K CB -0.806 31.758 32.500 0.108 0.000 1.406 45 K HN 0.440 nan 8.250 nan 0.000 0.427 46 L N 2.539 123.878 121.223 0.194 0.000 2.418 46 L HA 0.373 4.708 4.340 -0.009 0.000 0.265 46 L C 2.050 178.999 176.870 0.131 0.000 1.143 46 L CA -0.162 54.794 54.840 0.194 0.000 0.809 46 L CB 0.826 42.948 42.059 0.105 0.000 1.124 46 L HN 0.667 nan 8.230 nan 0.000 0.456 47 A N 1.876 124.773 122.820 0.128 0.000 1.859 47 A HA -0.155 4.160 4.320 -0.009 0.000 0.217 47 A C 1.026 178.650 177.584 0.067 0.000 1.198 47 A CA 2.056 54.143 52.037 0.083 0.000 0.629 47 A CB -1.052 17.995 19.000 0.078 0.000 0.830 47 A HN 0.881 nan 8.150 nan 0.000 0.446 48 D N 0.789 121.230 120.400 0.069 0.000 2.464 48 D HA 0.550 5.184 4.640 -0.009 0.000 0.243 48 D C -2.835 173.498 176.300 0.055 0.000 1.104 48 D CA -1.527 52.507 54.000 0.056 0.000 0.883 48 D CB 0.241 41.073 40.800 0.053 0.000 1.050 48 D HN 0.260 nan 8.370 nan 0.000 0.524 49 P HA 0.175 nan 4.420 nan 0.000 0.262 49 P C -0.197 177.133 177.300 0.049 0.000 1.182 49 P CA -0.577 62.552 63.100 0.048 0.000 0.761 49 P CB 0.897 32.624 31.700 0.045 0.000 0.795 50 L N 5.336 126.587 121.223 0.047 0.000 2.363 50 L HA 0.213 4.548 4.340 -0.009 0.000 0.286 50 L C -0.872 176.046 176.870 0.081 0.000 1.106 50 L CA 0.257 55.129 54.840 0.052 0.000 0.859 50 L CB -0.784 41.292 42.059 0.029 0.000 1.223 50 L HN 0.213 nan 8.230 nan 0.000 0.446 51 L N 6.784 128.055 121.223 0.080 0.000 2.272 51 L HA 0.525 4.859 4.340 -0.009 0.000 0.289 51 L C -0.406 176.526 176.870 0.104 0.000 1.032 51 L CA -0.338 54.563 54.840 0.102 0.000 0.810 51 L CB 1.141 43.245 42.059 0.076 0.000 1.205 51 L HN 0.497 nan 8.230 nan 0.000 0.422 52 I N 2.934 123.589 120.570 0.141 0.000 2.498 52 I HA 0.241 4.405 4.170 -0.009 0.000 0.290 52 I C -1.039 175.148 176.117 0.117 0.000 1.032 52 I CA -0.775 60.586 61.300 0.100 0.000 1.073 52 I CB 2.402 40.440 38.000 0.063 0.000 1.251 52 I HN 0.410 nan 8.210 nan 0.000 0.426 53 Y N 6.371 126.631 120.300 -0.067 0.000 2.535 53 Y HA 0.232 4.777 4.550 -0.010 0.000 0.349 53 Y C 0.743 176.527 175.900 -0.193 0.000 0.992 53 Y CA -1.404 56.633 58.100 -0.105 0.000 1.248 53 Y CB 0.277 38.701 38.460 -0.060 0.000 1.124 53 Y HN 0.649 nan 8.280 nan 0.000 0.520 54 T N 4.003 118.369 114.554 -0.313 0.000 2.900 54 T HA 0.178 4.523 4.350 -0.009 0.000 0.307 54 T C -1.964 172.383 174.700 -0.588 0.000 1.065 54 T CA -1.527 60.300 62.100 -0.455 0.000 1.105 54 T CB 1.384 69.878 68.868 -0.622 0.000 0.979 54 T HN 0.416 nan 8.240 nan 0.000 0.544 55 P HA 0.196 nan 4.420 nan 0.000 0.242 55 P C 0.769 177.575 177.300 -0.824 0.000 1.197 55 P CA 0.274 62.976 63.100 -0.663 0.000 0.765 55 P CB -0.178 31.231 31.700 -0.484 0.000 0.936 56 A N -0.261 121.983 122.820 -0.959 0.000 2.278 56 A HA 0.138 4.452 4.320 -0.009 0.000 0.212 56 A C 0.736 178.120 177.584 -0.334 0.000 1.213 56 A CA 0.120 51.783 52.037 -0.624 0.000 0.840 56 A CB -1.091 17.599 19.000 -0.516 0.000 0.866 56 A HN 0.131 nan 8.150 nan 0.000 0.489 57 N N 0.163 118.621 118.700 -0.404 0.000 2.771 57 N HA -0.142 4.593 4.740 -0.009 0.000 0.249 57 N C -0.991 174.566 175.510 0.079 0.000 1.069 57 N CA 1.231 54.147 53.050 -0.223 0.000 0.688 57 N CB -1.679 36.755 38.487 -0.089 0.000 0.928 57 N HN 0.722 nan 8.380 nan 0.000 0.551 58 E N 0.427 120.657 120.200 0.050 0.000 2.248 58 E HA 0.485 4.830 4.350 -0.009 0.000 0.267 58 E C -0.103 176.686 176.600 0.315 0.000 0.877 58 E CA -0.781 55.765 56.400 0.243 0.000 0.759 58 E CB 1.461 31.289 29.700 0.213 0.000 1.182 58 E HN 0.268 nan 8.360 nan 0.000 0.418 59 I N 3.368 124.184 120.570 0.410 0.000 2.291 59 I HA 0.235 4.399 4.170 -0.009 0.000 0.290 59 I C -0.848 175.567 176.117 0.495 0.000 1.050 59 I CA -0.428 61.067 61.300 0.326 0.000 1.245 59 I CB 0.117 38.203 38.000 0.143 0.000 1.405 59 I HN 0.292 nan 8.210 nan 0.000 0.478 60 F N 4.190 124.215 119.950 0.125 0.000 2.420 60 F HA 0.323 4.846 4.527 -0.007 0.000 0.342 60 F C 0.383 176.244 175.800 0.102 0.000 1.113 60 F CA -1.248 56.819 58.000 0.112 0.000 1.059 60 F CB 1.214 40.217 39.000 0.006 0.000 1.128 60 F HN 0.344 nan 8.300 nan 0.000 0.475 61 D N 4.719 125.260 120.400 0.234 0.000 2.441 61 D HA 0.352 4.987 4.640 -0.009 0.000 0.231 61 D C -1.003 175.374 176.300 0.129 0.000 1.073 61 D CA -0.053 54.039 54.000 0.154 0.000 0.850 61 D CB 0.705 41.573 40.800 0.112 0.000 1.062 61 D HN 0.511 nan 8.370 nan 0.000 0.524 62 I N 2.130 122.777 120.570 0.129 0.000 2.785 62 I HA 0.801 4.966 4.170 -0.009 0.000 0.302 62 I C -1.373 174.777 176.117 0.055 0.000 1.069 62 I CA -0.561 60.817 61.300 0.129 0.000 1.045 62 I CB 1.759 39.882 38.000 0.205 0.000 1.236 62 I HN 0.502 nan 8.210 nan 0.000 0.429 63 A N 3.871 126.714 122.820 0.039 0.000 2.610 63 A HA 0.797 5.111 4.320 -0.009 0.000 0.291 63 A C -1.480 176.046 177.584 -0.097 0.000 1.086 63 A CA -0.502 51.492 52.037 -0.072 0.000 0.677 63 A CB 1.753 20.695 19.000 -0.096 0.000 1.278 63 A HN 0.558 nan 8.150 nan 0.000 0.414 64 S N -0.673 114.901 115.700 -0.211 0.000 2.532 64 S HA 0.725 5.189 4.470 -0.009 0.000 0.301 64 S C -0.747 173.647 174.600 -0.342 0.000 1.083 64 S CA -0.445 57.619 58.200 -0.227 0.000 1.025 64 S CB 1.225 64.324 63.200 -0.169 0.000 1.056 64 S HN 0.942 nan 8.310 nan 0.000 0.494 65 c N 2.183 120.410 118.600 -0.622 0.000 2.797 65 c HA 0.928 5.492 4.570 -0.009 0.000 0.306 65 c C 0.017 173.779 174.090 -0.546 0.000 1.207 65 c CA -0.914 55.007 56.329 -0.679 0.000 1.507 65 c CB 1.229 43.176 42.510 -0.939 0.000 2.028 65 c HN 0.981 nan 8.230 nan 0.000 0.475 66 S N 0.939 116.517 115.700 -0.203 0.000 2.588 66 S HA 0.975 5.439 4.470 -0.009 0.000 0.275 66 S C -0.823 173.794 174.600 0.029 0.000 1.130 66 S CA -0.328 57.851 58.200 -0.034 0.000 0.855 66 S CB 1.897 65.134 63.200 0.062 0.000 1.116 66 S HN 1.599 nan 8.310 nan 0.000 0.472 67 A N 0.733 123.596 122.820 0.071 0.000 2.552 67 A HA 0.903 5.217 4.320 -0.009 0.000 0.288 67 A C 0.911 178.526 177.584 0.052 0.000 1.193 67 A CA -0.305 51.775 52.037 0.072 0.000 0.713 67 A CB -0.149 18.914 19.000 0.104 0.000 1.305 67 A HN 1.571 nan 8.150 nan 0.000 0.424 68 K N 0.153 120.577 120.400 0.041 0.000 2.160 68 K HA -0.180 4.134 4.320 -0.009 0.000 0.206 68 K C 0.958 177.579 176.600 0.035 0.000 1.047 68 K CA 2.521 58.823 56.287 0.025 0.000 0.930 68 K CB -0.781 31.733 32.500 0.022 0.000 0.720 68 K HN 0.859 nan 8.250 nan 0.000 0.450 69 D N -2.095 118.337 120.400 0.053 0.000 2.389 69 D HA 0.236 4.870 4.640 -0.009 0.000 0.206 69 D C 0.472 176.823 176.300 0.084 0.000 1.055 69 D CA 0.020 54.055 54.000 0.058 0.000 0.856 69 D CB 0.261 41.091 40.800 0.050 0.000 0.957 69 D HN 0.484 nan 8.370 nan 0.000 0.509 70 I N -0.589 120.050 120.570 0.114 0.000 2.908 70 I HA 0.545 4.709 4.170 -0.009 0.000 0.300 70 I C -1.612 174.641 176.117 0.227 0.000 1.385 70 I CA -0.657 60.746 61.300 0.172 0.000 1.004 70 I CB 2.377 40.480 38.000 0.172 0.000 1.309 70 I HN -0.011 nan 8.210 nan 0.000 0.449 71 G N 4.957 113.931 108.800 0.290 0.000 2.719 71 G HA2 0.765 4.719 3.960 -0.009 0.000 0.298 71 G HA3 0.765 4.719 3.960 -0.009 0.000 0.298 71 G C -1.701 173.427 174.900 0.380 0.000 1.411 71 G CA -0.493 44.757 45.100 0.250 0.000 0.991 71 G HN 0.780 nan 8.290 nan 0.000 0.509 72 F N -0.513 119.517 119.950 0.133 0.000 2.799 72 F HA 0.838 5.360 4.527 -0.007 0.000 0.316 72 F C -0.600 175.296 175.800 0.159 0.000 1.155 72 F CA -1.503 56.588 58.000 0.152 0.000 0.916 72 F CB 0.983 40.039 39.000 0.094 0.000 1.294 72 F HN 0.906 nan 8.300 nan 0.000 0.447 73 A N 2.061 125.150 122.820 0.447 0.000 2.356 73 A HA 0.897 5.211 4.320 -0.009 0.000 0.323 73 A C -1.472 176.489 177.584 0.628 0.000 1.119 73 A CA -0.929 51.359 52.037 0.418 0.000 0.790 73 A CB 1.525 20.784 19.000 0.432 0.000 1.273 73 A HN 1.227 nan 8.150 nan 0.000 0.452 74 I N 0.409 121.248 120.570 0.449 0.000 2.722 74 I HA 0.732 4.897 4.170 -0.009 0.000 0.295 74 I C -0.694 175.580 176.117 0.261 0.000 1.161 74 I CA -0.669 60.807 61.300 0.293 0.000 1.032 74 I CB 2.023 40.183 38.000 0.267 0.000 1.244 74 I HN 0.860 nan 8.210 nan 0.000 0.421 75 A N 5.983 128.875 122.820 0.120 0.000 2.398 75 A HA 0.557 4.872 4.320 -0.009 0.000 0.301 75 A C -1.513 176.120 177.584 0.083 0.000 1.041 75 A CA -0.466 51.608 52.037 0.061 0.000 0.711 75 A CB 0.936 19.762 19.000 -0.289 0.000 1.240 75 A HN 0.843 nan 8.150 nan 0.000 0.420 76 H N 1.344 120.397 119.070 -0.028 0.000 2.552 76 H HA 0.560 5.110 4.556 -0.011 0.000 0.311 76 H C 0.183 175.517 175.328 0.011 0.000 1.071 76 H CA 0.135 56.178 56.048 -0.008 0.000 1.307 76 H CB 1.637 31.419 29.762 0.034 0.000 1.416 76 H HN 0.847 nan 8.280 nan 0.000 0.464 77 A N 3.650 126.521 122.820 0.084 0.000 2.413 77 A HA 0.395 4.709 4.320 -0.009 0.000 0.307 77 A C -0.741 176.949 177.584 0.176 0.000 1.087 77 A CA -0.905 51.259 52.037 0.212 0.000 0.750 77 A CB 1.927 21.164 19.000 0.395 0.000 1.296 77 A HN 0.602 nan 8.150 nan 0.000 0.423 78 Q N 1.224 121.163 119.800 0.231 0.000 2.331 78 Q HA 0.437 4.771 4.340 -0.009 0.000 0.267 78 Q C -1.146 174.994 176.000 0.234 0.000 1.006 78 Q CA -0.473 55.429 55.803 0.166 0.000 0.818 78 Q CB 1.971 30.777 28.738 0.115 0.000 1.276 78 Q HN 0.589 nan 8.270 nan 0.000 0.450 79 I N 4.540 125.235 120.570 0.209 0.000 2.359 79 I HA 0.326 4.491 4.170 -0.009 0.000 0.284 79 I C -2.271 173.956 176.117 0.184 0.000 1.018 79 I CA -2.698 58.763 61.300 0.268 0.000 1.173 79 I CB 0.838 39.054 38.000 0.360 0.000 1.326 79 I HN 0.125 nan 8.210 nan 0.000 0.462 80 P HA 0.187 nan 4.420 nan 0.000 0.270 80 P C -2.510 174.859 177.300 0.116 0.000 1.223 80 P CA -1.255 61.919 63.100 0.123 0.000 0.785 80 P CB -0.354 31.424 31.700 0.130 0.000 0.923 81 P HA -0.040 nan 4.420 nan 0.000 0.261 81 P C 1.040 178.386 177.300 0.076 0.000 1.173 81 P CA 1.857 65.000 63.100 0.072 0.000 0.760 81 P CB -0.281 31.449 31.700 0.049 0.000 0.783 82 G N 1.959 110.807 108.800 0.081 0.000 2.199 82 G HA2 -0.180 3.774 3.960 -0.009 0.000 0.254 82 G HA3 -0.180 3.774 3.960 -0.009 0.000 0.254 82 G C 0.639 175.586 174.900 0.078 0.000 0.982 82 G CA -0.126 45.014 45.100 0.068 0.000 0.632 82 G HN 0.890 nan 8.290 nan 0.000 0.529 83 G N -0.447 108.421 108.800 0.113 0.000 2.572 83 G HA2 0.783 4.738 3.960 -0.009 0.000 0.261 83 G HA3 0.783 4.738 3.960 -0.009 0.000 0.261 83 G C 0.532 175.497 174.900 0.107 0.000 1.197 83 G CA 0.752 45.919 45.100 0.112 0.000 0.870 83 G HN 1.922 nan 8.290 nan 0.000 0.548 84 G N 0.375 109.165 108.800 -0.017 0.000 2.348 84 G HA2 0.336 4.290 3.960 -0.009 0.000 0.606 84 G HA3 0.336 4.290 3.960 -0.009 0.000 0.606 84 G C -3.117 171.629 174.900 -0.257 0.000 1.466 84 G CA -0.330 44.540 45.100 -0.383 0.000 0.950 84 G HN 0.692 nan 8.290 nan 0.000 0.657 88 H N 0.221 119.248 119.070 -0.071 0.000 3.017 88 H HA 0.758 5.308 4.556 -0.010 0.000 0.346 88 H C -1.542 173.593 175.328 -0.322 0.000 1.286 88 H CA -0.902 55.074 56.048 -0.120 0.000 1.120 88 H CB 1.271 30.932 29.762 -0.168 0.000 1.860 88 H HN 0.226 nan 8.280 nan 0.000 0.542 89 I N 1.849 122.276 120.570 -0.239 0.000 2.582 89 I HA 0.233 4.398 4.170 -0.009 0.000 0.292 89 I C -0.389 175.463 176.117 -0.442 0.000 1.066 89 I CA -0.682 60.391 61.300 -0.378 0.000 1.053 89 I CB 2.206 40.015 38.000 -0.317 0.000 1.241 89 I HN 0.453 nan 8.210 nan 0.000 0.421 90 H N 5.066 123.952 119.070 -0.307 0.000 2.467 90 H HA 0.277 4.829 4.556 -0.008 0.000 0.331 90 H C -0.724 174.290 175.328 -0.524 0.000 1.120 90 H CA -0.113 55.789 56.048 -0.244 0.000 1.270 90 H CB 2.010 31.764 29.762 -0.014 0.000 1.466 90 H HN 0.590 nan 8.280 nan 0.000 0.504 91 Y N 0.072 120.415 120.300 0.073 0.000 2.467 91 Y HA 0.053 4.598 4.550 -0.009 0.000 0.259 91 Y C 1.126 177.216 175.900 0.316 0.000 1.084 91 Y CA 0.000 58.178 58.100 0.130 0.000 1.275 91 Y CB 0.644 39.062 38.460 -0.069 0.000 1.208 91 Y HN 0.433 nan 8.280 nan 0.000 0.511 92 F N -0.118 119.993 119.950 0.268 0.000 2.720 92 F HA 0.357 4.878 4.527 -0.010 0.000 0.301 92 F C 0.246 176.154 175.800 0.181 0.000 1.103 92 F CA -0.843 57.293 58.000 0.226 0.000 1.291 92 F CB -0.001 39.143 39.000 0.239 0.000 1.086 92 F HN -0.154 nan 8.300 nan 0.000 0.592 93 I N -3.033 117.728 120.570 0.318 0.000 3.095 93 I HA 0.506 4.671 4.170 -0.009 0.000 0.310 93 I C -0.917 175.271 176.117 0.118 0.000 1.196 93 I CA -1.140 60.298 61.300 0.230 0.000 0.985 93 I CB 1.726 39.869 38.000 0.238 0.000 1.250 93 I HN -0.281 nan 8.210 nan 0.000 0.446 94 N N 2.226 121.010 118.700 0.140 0.000 2.405 94 N HA 0.419 5.154 4.740 -0.009 0.000 0.299 94 N C -1.317 174.195 175.510 0.002 0.000 1.075 94 N CA -0.494 52.545 53.050 -0.019 0.000 0.884 94 N CB 2.254 40.736 38.487 -0.008 0.000 1.194 94 N HN 0.788 nan 8.380 nan 0.000 0.491 95 E N 1.170 121.220 120.200 -0.251 0.000 2.212 95 E HA 0.357 4.702 4.350 -0.009 0.000 0.268 95 E C -1.086 175.275 176.600 -0.397 0.000 0.902 95 E CA -0.678 55.585 56.400 -0.228 0.000 0.779 95 E CB 1.748 31.281 29.700 -0.278 0.000 1.172 95 E HN 0.419 nan 8.360 nan 0.000 0.409 96 W N 4.403 125.451 121.300 -0.420 0.000 2.632 96 W HA 0.408 5.064 4.660 -0.008 0.000 0.328 96 W C -1.025 175.150 176.519 -0.574 0.000 1.044 96 W CA -0.716 56.440 57.345 -0.316 0.000 1.225 96 W CB 1.292 30.604 29.460 -0.247 0.000 1.396 96 W HN 0.486 nan 8.180 nan 0.000 0.499 97 F N 1.822 121.796 119.950 0.040 0.000 2.467 97 F HA 0.308 4.830 4.527 -0.009 0.000 0.336 97 F C -0.559 175.224 175.800 -0.028 0.000 1.123 97 F CA -0.713 57.205 58.000 -0.136 0.000 0.964 97 F CB 1.321 40.205 39.000 -0.194 0.000 1.136 97 F HN 0.166 nan 8.300 nan 0.000 0.447 98 W N 3.759 124.945 121.300 -0.191 0.000 2.619 98 W HA 0.554 5.214 4.660 0.000 0.000 0.327 98 W C -0.914 175.465 176.519 -0.234 0.000 1.027 98 W CA -1.437 55.808 57.345 -0.168 0.000 1.233 98 W CB 1.932 31.284 29.460 -0.181 0.000 1.370 98 W HN 0.476 nan 8.180 nan 0.000 0.453 99 T N 4.345 118.583 114.554 -0.526 0.000 3.154 99 T HA 0.302 4.646 4.350 -0.009 0.000 0.381 99 T C -2.142 172.134 174.700 -0.707 0.000 1.368 99 T CA -1.936 59.839 62.100 -0.542 0.000 1.155 99 T CB 1.439 70.107 68.868 -0.333 0.000 1.120 99 T HN 0.169 nan 8.240 nan 0.000 0.570 100 P HA -0.054 nan 4.420 nan 0.000 0.221 100 P C 0.751 177.794 177.300 -0.429 0.000 1.145 100 P CA 1.042 63.634 63.100 -0.847 0.000 0.795 100 P CB 0.188 31.419 31.700 -0.781 0.000 0.775 101 E N -1.796 118.206 120.200 -0.330 0.000 2.660 101 E HA 0.295 4.639 4.350 -0.009 0.000 0.216 101 E C 1.052 177.551 176.600 -0.168 0.000 0.986 101 E CA 0.023 56.300 56.400 -0.204 0.000 1.037 101 E CB 0.336 29.942 29.700 -0.156 0.000 1.041 101 E HN 0.053 nan 8.360 nan 0.000 0.480 102 G N 0.740 109.422 108.800 -0.198 0.000 2.564 102 G HA2 -0.350 3.604 3.960 -0.009 0.000 0.273 102 G HA3 -0.350 3.604 3.960 -0.009 0.000 0.273 102 G C 0.947 175.769 174.900 -0.130 0.000 1.242 102 G CA -0.092 44.916 45.100 -0.152 0.000 0.951 102 G HN 0.753 nan 8.290 nan 0.000 0.564 103 G N -1.506 107.239 108.800 -0.093 0.000 2.609 103 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.235 103 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.235 103 G C 0.796 175.660 174.900 -0.060 0.000 1.177 103 G CA 1.044 46.105 45.100 -0.065 0.000 0.707 103 G HN 1.677 nan 8.290 nan 0.000 0.513 104 I N 2.313 122.829 120.570 -0.091 0.000 2.710 104 I HA 0.227 4.392 4.170 -0.009 0.000 0.286 104 I C 0.725 176.775 176.117 -0.112 0.000 1.181 104 I CA 0.296 61.546 61.300 -0.082 0.000 1.430 104 I CB 0.994 38.880 38.000 -0.189 0.000 1.367 104 I HN 0.522 nan 8.210 nan 0.000 0.577 105 E N 6.579 126.725 120.200 -0.091 0.000 2.113 105 E HA 0.479 4.823 4.350 -0.009 0.000 0.273 105 E C -1.469 174.874 176.600 -0.427 0.000 0.924 105 E CA -0.698 55.556 56.400 -0.242 0.000 0.764 105 E CB 1.080 30.650 29.700 -0.217 0.000 1.104 105 E HN 0.359 nan 8.360 nan 0.000 0.406 106 L N 4.053 124.997 121.223 -0.465 0.000 2.352 106 L HA 0.519 4.853 4.340 -0.009 0.000 0.269 106 L C -0.766 175.747 176.870 -0.596 0.000 1.034 106 L CA -0.455 54.123 54.840 -0.438 0.000 0.806 106 L CB 0.790 42.641 42.059 -0.347 0.000 1.244 106 L HN 0.496 nan 8.230 nan 0.000 0.447 107 F N 0.567 120.608 119.950 0.151 0.000 2.540 107 F HA 0.589 5.111 4.527 -0.008 0.000 0.317 107 F C -0.059 175.868 175.800 0.211 0.000 1.104 107 F CA -0.564 57.546 58.000 0.183 0.000 0.913 107 F CB 1.413 40.529 39.000 0.194 0.000 1.170 107 F HN 0.356 nan 8.300 nan 0.000 0.450 108 H N 0.600 119.857 119.070 0.312 0.000 3.029 108 H HA 0.411 4.962 4.556 -0.009 0.000 0.358 108 H C -1.103 174.434 175.328 0.349 0.000 1.129 108 H CA -0.557 55.654 56.048 0.271 0.000 1.230 108 H CB 2.482 32.332 29.762 0.146 0.000 1.827 108 H HN 0.702 nan 8.280 nan 0.000 0.530 109 S N 1.476 117.401 115.700 0.374 0.000 2.693 109 S HA 0.200 4.665 4.470 -0.009 0.000 0.276 109 S C 1.180 176.152 174.600 0.620 0.000 1.192 109 S CA 0.142 58.633 58.200 0.485 0.000 0.994 109 S CB 1.512 64.925 63.200 0.355 0.000 1.012 109 S HN 0.702 nan 8.310 nan 0.000 0.550 110 T N -2.282 112.562 114.554 0.482 0.000 3.040 110 T HA 0.205 4.550 4.350 -0.009 0.000 0.252 110 T C 0.574 175.412 174.700 0.231 0.000 1.064 110 T CA 0.092 62.407 62.100 0.358 0.000 1.110 110 T CB -0.313 68.661 68.868 0.176 0.000 0.921 110 T HN 0.640 nan 8.240 nan 0.000 0.480 111 K N 1.643 122.112 120.400 0.116 0.000 2.270 111 K HA 0.229 4.543 4.320 -0.009 0.000 0.276 111 K C -0.448 175.922 176.600 -0.383 0.000 1.023 111 K CA -0.326 55.861 56.287 -0.166 0.000 0.955 111 K CB 0.602 32.966 32.500 -0.226 0.000 0.975 111 K HN 0.322 nan 8.250 nan 0.000 0.471 112 Q N 2.255 121.705 119.800 -0.583 0.000 2.257 112 Q HA 0.252 4.586 4.340 -0.009 0.000 0.262 112 Q C -1.389 174.216 176.000 -0.659 0.000 0.997 112 Q CA -0.728 54.724 55.803 -0.585 0.000 0.873 112 Q CB 1.649 30.076 28.738 -0.517 0.000 1.312 112 Q HN 0.531 nan 8.270 nan 0.000 0.450 113 Y N 1.121 121.312 120.300 -0.181 0.000 2.837 113 Y HA 0.225 4.770 4.550 -0.010 0.000 0.356 113 Y C -1.687 174.118 175.900 -0.159 0.000 1.035 113 Y CA -1.895 56.124 58.100 -0.136 0.000 1.165 113 Y CB 0.896 39.292 38.460 -0.107 0.000 1.147 113 Y HN 0.572 nan 8.280 nan 0.000 0.628 114 P HA -0.085 nan 4.420 nan 0.000 0.230 114 P C 0.252 177.442 177.300 -0.184 0.000 1.158 114 P CA 0.986 63.786 63.100 -0.500 0.000 0.769 114 P CB 0.650 32.169 31.700 -0.303 0.000 0.807 118 E N 1.551 121.673 120.200 -0.131 0.000 2.073 118 E HA 0.395 4.740 4.350 -0.009 0.000 0.269 118 E C -0.276 176.244 176.600 -0.133 0.000 0.917 118 E CA -0.281 56.061 56.400 -0.097 0.000 0.757 118 E CB 1.663 31.330 29.700 -0.055 0.000 1.111 118 E HN 0.070 nan 8.360 nan 0.000 0.410 119 L N 5.197 126.321 121.223 -0.165 0.000 2.397 119 L HA 0.238 4.572 4.340 -0.009 0.000 0.271 119 L C -1.766 174.923 176.870 -0.302 0.000 1.148 119 L CA -1.824 52.845 54.840 -0.286 0.000 0.825 119 L CB 0.345 42.284 42.059 -0.201 0.000 1.117 119 L HN 0.347 nan 8.230 nan 0.000 0.456 120 P HA 0.089 nan 4.420 nan 0.000 0.237 120 P C -0.697 176.474 177.300 -0.216 0.000 1.788 120 P CA 0.013 62.889 63.100 -0.373 0.000 1.061 120 P CB -0.059 31.250 31.700 -0.650 0.000 1.967 121 V N -0.473 119.381 119.914 -0.100 0.000 3.046 121 V HA 0.353 4.468 4.120 -0.009 0.000 0.316 121 V C 1.736 177.834 176.094 0.007 0.000 1.104 121 V CA -0.737 61.561 62.300 -0.005 0.000 1.006 121 V CB 1.466 33.306 31.823 0.029 0.000 1.058 121 V HN 0.026 nan 8.190 nan 0.000 0.440 122 V N -0.893 119.040 119.914 0.031 0.000 2.380 122 V HA 0.058 4.172 4.120 -0.009 0.000 0.251 122 V C 1.328 177.433 176.094 0.018 0.000 1.063 122 V CA 1.967 64.284 62.300 0.028 0.000 1.055 122 V CB -1.325 30.523 31.823 0.041 0.000 0.657 122 V HN 1.359 nan 8.190 nan 0.000 0.455 123 G N -0.200 108.611 108.800 0.017 0.000 3.444 123 G HA2 0.637 4.592 3.960 -0.009 0.000 0.315 123 G HA3 0.637 4.592 3.960 -0.009 0.000 0.315 123 G C 0.085 174.984 174.900 -0.002 0.000 1.079 123 G CA 0.458 45.563 45.100 0.009 0.000 1.500 123 G HN 1.172 nan 8.290 nan 0.000 0.518 124 G N 0.212 109.008 108.800 -0.007 0.000 2.534 124 G HA2 0.429 4.384 3.960 -0.009 0.000 0.142 124 G HA3 0.429 4.384 3.960 -0.009 0.000 0.142 124 G C 1.019 175.910 174.900 -0.015 0.000 1.178 124 G CA 0.150 45.240 45.100 -0.017 0.000 1.037 124 G HN 0.948 nan 8.290 nan 0.000 0.474 125 A N -0.243 122.564 122.820 -0.023 0.000 2.225 125 A HA 0.502 4.816 4.320 -0.009 0.000 0.215 125 A C 1.832 179.425 177.584 0.014 0.000 1.164 125 A CA 2.196 54.230 52.037 -0.005 0.000 0.710 125 A CB -1.120 17.882 19.000 0.003 0.000 0.780 125 A HN 2.770 nan 8.150 nan 0.000 0.473 126 G N -1.158 107.642 108.800 0.001 0.000 2.777 126 G HA2 -0.118 3.837 3.960 -0.009 0.000 0.686 126 G HA3 -0.118 3.837 3.960 -0.009 0.000 0.686 126 G C -0.463 174.447 174.900 0.016 0.000 1.177 126 G CA -0.436 44.673 45.100 0.014 0.000 0.775 126 G HN 0.672 nan 8.290 nan 0.000 0.613 127 R N 0.448 120.956 120.500 0.014 0.000 2.641 127 R HA 0.532 4.867 4.340 -0.009 0.000 0.269 127 R C 1.085 177.409 176.300 0.040 0.000 1.074 127 R CA 0.305 56.410 56.100 0.007 0.000 1.133 127 R CB 0.801 31.108 30.300 0.012 0.000 1.029 127 R HN 0.890 nan 8.270 nan 0.000 0.488 128 G N 0.543 109.369 108.800 0.043 0.000 2.461 128 G HA2 0.208 4.162 3.960 -0.009 0.000 0.329 128 G HA3 0.208 4.162 3.960 -0.009 0.000 0.329 128 G C -0.878 174.049 174.900 0.046 0.000 1.170 128 G CA -0.625 44.541 45.100 0.110 0.000 0.935 128 G HN 0.458 nan 8.290 nan 0.000 0.492 129 D N 0.175 120.606 120.400 0.051 0.000 2.256 129 D HA 0.381 5.016 4.640 -0.009 0.000 0.250 129 D C 0.036 176.275 176.300 -0.102 0.000 1.093 129 D CA 0.241 54.205 54.000 -0.060 0.000 0.882 129 D CB 2.164 42.928 40.800 -0.060 0.000 1.185 129 D HN 0.049 nan 8.370 nan 0.000 0.437 130 L N 1.818 122.908 121.223 -0.223 0.000 2.333 130 L HA 0.450 4.785 4.340 -0.009 0.000 0.269 130 L C -0.943 175.721 176.870 -0.344 0.000 1.010 130 L CA -1.004 53.770 54.840 -0.110 0.000 0.818 130 L CB 1.227 43.311 42.059 0.042 0.000 1.306 130 L HN 0.291 nan 8.230 nan 0.000 0.430 131 Y N -0.242 120.205 120.300 0.245 0.000 2.409 131 Y HA 0.386 4.931 4.550 -0.009 0.000 0.343 131 Y C 0.345 176.392 175.900 0.244 0.000 0.973 131 Y CA -0.810 57.417 58.100 0.212 0.000 1.064 131 Y CB 2.246 40.797 38.460 0.152 0.000 1.207 131 Y HN 0.524 nan 8.280 nan 0.000 0.452 132 S N 2.731 118.631 115.700 0.333 0.000 2.616 132 S HA 0.832 5.297 4.470 -0.009 0.000 0.277 132 S C -0.806 173.834 174.600 0.067 0.000 1.234 132 S CA -0.591 57.723 58.200 0.190 0.000 1.028 132 S CB 1.040 64.373 63.200 0.221 0.000 0.988 132 S HN 0.554 nan 8.310 nan 0.000 0.522 133 I N 1.856 122.384 120.570 -0.070 0.000 2.468 133 I HA 0.231 4.395 4.170 -0.009 0.000 0.285 133 I C -0.815 175.233 176.117 -0.116 0.000 1.039 133 I CA -0.651 60.606 61.300 -0.072 0.000 1.074 133 I CB 2.118 40.063 38.000 -0.092 0.000 1.228 133 I HN 0.528 nan 8.210 nan 0.000 0.436 134 Q N 5.079 124.837 119.800 -0.070 0.000 2.389 134 Q HA 0.228 4.562 4.340 -0.009 0.000 0.244 134 Q C 0.218 176.173 176.000 -0.076 0.000 1.056 134 Q CA -0.280 55.480 55.803 -0.072 0.000 0.908 134 Q CB 0.973 29.688 28.738 -0.039 0.000 1.273 134 Q HN 0.740 nan 8.270 nan 0.000 0.471 135 S N 2.308 117.946 115.700 -0.104 0.000 2.573 135 S HA 0.231 4.696 4.470 -0.009 0.000 0.277 135 S C 0.186 174.732 174.600 -0.089 0.000 1.346 135 S CA -0.464 57.673 58.200 -0.106 0.000 1.034 135 S CB 1.397 64.507 63.200 -0.150 0.000 0.879 135 S HN 0.377 nan 8.310 nan 0.000 0.528 136 E N 1.119 121.272 120.200 -0.079 0.000 2.235 136 E HA 0.439 4.783 4.350 -0.009 0.000 0.265 136 E C -2.777 173.761 176.600 -0.102 0.000 0.940 136 E CA -2.564 53.792 56.400 -0.073 0.000 0.819 136 E CB 0.756 30.430 29.700 -0.044 0.000 1.206 136 E HN 0.396 nan 8.360 nan 0.000 0.409 137 P HA -0.045 nan 4.420 nan 0.000 0.260 137 P C -0.368 176.858 177.300 -0.123 0.000 1.185 137 P CA 0.767 63.781 63.100 -0.142 0.000 0.763 137 P CB 0.183 31.820 31.700 -0.105 0.000 0.776 138 K N -0.103 120.155 120.400 -0.236 0.000 3.341 138 K HA -0.261 4.054 4.320 -0.009 0.000 0.305 138 K C 0.433 177.123 176.600 0.150 0.000 1.270 138 K CA 0.632 56.858 56.287 -0.103 0.000 0.897 138 K CB -1.334 31.264 32.500 0.163 0.000 1.264 138 K HN 0.592 nan 8.250 nan 0.000 0.468 139 Q N 1.157 120.970 119.800 0.021 0.000 2.361 139 Q HA 0.251 4.585 4.340 -0.009 0.000 0.276 139 Q C -0.795 175.360 176.000 0.259 0.000 1.022 139 Q CA 0.036 55.905 55.803 0.109 0.000 0.898 139 Q CB 0.531 29.282 28.738 0.021 0.000 1.246 139 Q HN 0.264 nan 8.270 nan 0.000 0.410 140 L N 5.386 126.801 121.223 0.319 0.000 2.325 140 L HA 0.506 4.840 4.340 -0.009 0.000 0.281 140 L C -1.632 175.407 176.870 0.281 0.000 1.004 140 L CA -0.329 54.734 54.840 0.371 0.000 0.823 140 L CB 1.482 43.767 42.059 0.378 0.000 1.236 140 L HN 0.618 nan 8.230 nan 0.000 0.415 141 I N 5.776 126.488 120.570 0.238 0.000 2.378 141 I HA 0.340 4.504 4.170 -0.009 0.000 0.291 141 I C -1.145 175.074 176.117 0.169 0.000 0.992 141 I CA -0.383 61.014 61.300 0.162 0.000 1.154 141 I CB 1.492 39.555 38.000 0.105 0.000 1.315 141 I HN 0.490 nan 8.210 nan 0.000 0.448 142 Y N 5.570 125.771 120.300 -0.164 0.000 2.335 142 Y HA 0.661 5.209 4.550 -0.003 0.000 0.338 142 Y C -0.262 175.448 175.900 -0.318 0.000 0.977 142 Y CA -0.890 56.953 58.100 -0.428 0.000 1.114 142 Y CB 1.795 39.920 38.460 -0.557 0.000 1.182 142 Y HN 0.508 nan 8.280 nan 0.000 0.463 143 S N 8.974 124.126 115.700 -0.912 0.000 2.664 143 S HA 0.522 4.987 4.470 -0.009 0.000 0.262 143 S C -2.966 171.253 174.600 -0.635 0.000 1.229 143 S CA -1.615 56.300 58.200 -0.475 0.000 1.151 143 S CB 0.400 63.745 63.200 0.242 0.000 1.054 143 S HN 0.483 nan 8.310 nan 0.000 0.483 144 P HA 0.118 nan 4.420 nan 0.000 0.270 144 P C -0.320 176.962 177.300 -0.030 0.000 1.223 144 P CA -0.355 62.530 63.100 -0.358 0.000 0.785 144 P CB 0.235 31.872 31.700 -0.105 0.000 0.923 145 N N 1.602 120.226 118.700 -0.127 0.000 2.345 145 N HA -0.125 4.609 4.740 -0.009 0.000 0.243 145 N C -0.030 175.305 175.510 -0.292 0.000 1.246 145 N CA -0.096 52.817 53.050 -0.229 0.000 0.863 145 N CB -0.319 37.928 38.487 -0.400 0.000 1.096 145 N HN 0.677 nan 8.380 nan 0.000 0.446 146 H N -2.549 116.399 119.070 -0.203 0.000 4.035 146 H HA -0.189 4.362 4.556 -0.008 0.000 0.138 146 H C -0.600 174.628 175.328 -0.168 0.000 0.736 146 H CA 0.663 56.551 56.048 -0.266 0.000 1.252 146 H CB -1.293 28.355 29.762 -0.189 0.000 0.742 146 H HN 0.568 nan 8.280 nan 0.000 0.535 150 G N -0.130 108.894 108.800 0.373 0.000 2.430 150 G HA2 0.500 4.455 3.960 -0.009 0.000 0.300 150 G HA3 0.500 4.455 3.960 -0.009 0.000 0.300 150 G C -2.032 173.175 174.900 0.511 0.000 1.330 150 G CA -0.387 44.969 45.100 0.428 0.000 0.813 150 G HN 0.921 nan 8.290 nan 0.000 0.487 151 F N -2.259 117.957 119.950 0.442 0.000 2.773 151 F HA 0.861 5.384 4.527 -0.008 0.000 0.314 151 F C -1.650 174.373 175.800 0.372 0.000 1.160 151 F CA -1.369 56.775 58.000 0.240 0.000 0.920 151 F CB 1.473 40.482 39.000 0.016 0.000 1.323 151 F HN 0.908 nan 8.300 nan 0.000 0.457 152 V N 1.377 121.578 119.914 0.479 0.000 3.049 152 V HA 0.522 4.637 4.120 -0.009 0.000 0.309 152 V C -1.670 174.628 176.094 0.341 0.000 1.148 152 V CA -0.689 61.826 62.300 0.359 0.000 0.990 152 V CB 2.089 34.112 31.823 0.334 0.000 1.039 152 V HN 1.032 nan 8.190 nan 0.000 0.430 153 N N 6.342 125.207 118.700 0.275 0.000 2.469 153 N HA 0.449 5.183 4.740 -0.009 0.000 0.239 153 N C -1.831 173.748 175.510 0.115 0.000 1.053 153 N CA -2.057 51.100 53.050 0.178 0.000 0.937 153 N CB 1.653 40.242 38.487 0.170 0.000 1.163 153 N HN 0.502 nan 8.380 nan 0.000 0.509 154 P HA 0.059 nan 4.420 nan 0.000 0.255 154 P C 0.159 177.483 177.300 0.039 0.000 1.248 154 P CA 0.182 63.319 63.100 0.061 0.000 0.807 154 P CB 0.065 31.799 31.700 0.056 0.000 1.150 155 T N -1.758 112.818 114.554 0.037 0.000 2.884 155 T HA 0.266 4.611 4.350 -0.009 0.000 0.277 155 T C 0.691 175.407 174.700 0.027 0.000 0.976 155 T CA -0.424 61.691 62.100 0.024 0.000 0.956 155 T CB 0.773 69.650 68.868 0.014 0.000 1.113 155 T HN -0.155 nan 8.240 nan 0.000 0.554 156 D N -1.047 119.364 120.400 0.018 0.000 2.342 156 D HA 0.179 4.814 4.640 -0.009 0.000 0.221 156 D C 0.049 176.360 176.300 0.019 0.000 1.101 156 D CA -0.211 53.800 54.000 0.019 0.000 0.837 156 D CB 0.089 40.897 40.800 0.013 0.000 0.938 156 D HN 0.237 nan 8.370 nan 0.000 0.508 157 K N -0.029 120.382 120.400 0.019 0.000 2.375 157 K HA 0.366 4.680 4.320 -0.009 0.000 0.249 157 K C -0.336 176.280 176.600 0.026 0.000 0.942 157 K CA -0.625 55.672 56.287 0.017 0.000 0.806 157 K CB 1.679 34.182 32.500 0.006 0.000 1.227 157 K HN -0.116 nan 8.250 nan 0.000 0.430 158 T N 2.344 116.916 114.554 0.029 0.000 2.934 158 T HA 0.168 4.512 4.350 -0.009 0.000 0.306 158 T C 0.353 175.067 174.700 0.023 0.000 1.042 158 T CA 0.217 62.342 62.100 0.041 0.000 1.145 158 T CB 0.035 68.926 68.868 0.039 0.000 0.982 158 T HN 0.228 nan 8.240 nan 0.000 0.544 159 L N 5.721 126.962 121.223 0.030 0.000 2.370 159 L HA 0.517 4.852 4.340 -0.009 0.000 0.266 159 L C -2.173 174.682 176.870 -0.025 0.000 1.002 159 L CA -2.533 52.300 54.840 -0.013 0.000 0.818 159 L CB 2.659 44.703 42.059 -0.025 0.000 1.325 159 L HN 0.410 nan 8.230 nan 0.000 0.418 160 P HA 0.455 nan 4.420 nan 0.000 0.281 160 P C -1.172 175.993 177.300 -0.225 0.000 1.249 160 P CA -0.355 62.674 63.100 -0.118 0.000 0.810 160 P CB 2.338 33.950 31.700 -0.147 0.000 1.008 161 I N 0.357 120.767 120.570 -0.266 0.000 2.908 161 I HA 0.376 4.540 4.170 -0.009 0.000 0.300 161 I C -1.721 174.071 176.117 -0.542 0.000 1.385 161 I CA -1.082 59.935 61.300 -0.471 0.000 1.004 161 I CB 2.360 39.992 38.000 -0.613 0.000 1.309 161 I HN -0.015 nan 8.210 nan 0.000 0.449 162 V N 6.194 125.746 119.914 -0.602 0.000 2.656 162 V HA 0.546 4.661 4.120 -0.009 0.000 0.307 162 V C -0.995 174.699 176.094 -0.666 0.000 1.051 162 V CA -0.431 61.552 62.300 -0.528 0.000 0.893 162 V CB 1.776 33.428 31.823 -0.287 0.000 0.999 162 V HN 0.455 nan 8.190 nan 0.000 0.426 163 F N 2.846 122.506 119.950 -0.484 0.000 2.522 163 F HA 0.787 5.309 4.527 -0.010 0.000 0.324 163 F C -0.099 175.178 175.800 -0.871 0.000 1.077 163 F CA -1.053 56.450 58.000 -0.829 0.000 0.944 163 F CB 2.100 40.245 39.000 -1.427 0.000 1.175 163 F HN 0.145 nan 8.300 nan 0.000 0.468 164 V N 2.229 121.795 119.914 -0.581 0.000 2.531 164 V HA 0.388 4.503 4.120 -0.009 0.000 0.301 164 V C -0.855 175.099 176.094 -0.233 0.000 1.034 164 V CA -0.979 61.100 62.300 -0.369 0.000 0.865 164 V CB 1.564 33.152 31.823 -0.392 0.000 0.995 164 V HN 0.712 nan 8.190 nan 0.000 0.424 168 N N 2.464 121.302 118.700 0.229 0.000 2.443 168 N HA 0.029 4.764 4.740 -0.009 0.000 0.294 168 N C 0.670 176.273 175.510 0.155 0.000 1.289 168 N CA -0.108 53.056 53.050 0.189 0.000 0.966 168 N CB 0.296 38.890 38.487 0.178 0.000 1.122 168 N HN 0.662 nan 8.380 nan 0.000 0.569 169 E N -0.767 119.513 120.200 0.133 0.000 2.371 169 E HA -0.057 4.288 4.350 -0.009 0.000 0.194 169 E C 1.270 177.927 176.600 0.096 0.000 1.012 169 E CA 0.917 57.380 56.400 0.106 0.000 0.860 169 E CB -0.687 29.069 29.700 0.093 0.000 0.811 169 E HN 0.491 nan 8.360 nan 0.000 0.502 170 V N -2.060 117.928 119.914 0.123 0.000 3.660 170 V HA 0.504 4.618 4.120 -0.009 0.000 0.276 170 V C 1.225 177.338 176.094 0.032 0.000 1.317 170 V CA -0.103 62.263 62.300 0.110 0.000 1.097 170 V CB -0.354 31.579 31.823 0.183 0.000 0.863 170 V HN 0.220 nan 8.190 nan 0.000 0.438 171 A N 3.224 126.056 122.820 0.020 0.000 2.540 171 A HA 0.499 4.814 4.320 -0.009 0.000 0.239 171 A C -1.443 175.981 177.584 -0.267 0.000 1.061 171 A CA -0.475 51.429 52.037 -0.222 0.000 0.758 171 A CB -0.634 18.385 19.000 0.032 0.000 0.991 171 A HN 0.538 nan 8.150 nan 0.000 0.502 172 P HA 0.171 nan 4.420 nan 0.000 0.274 172 P C -0.779 176.391 177.300 -0.216 0.000 1.246 172 P CA -0.356 62.523 63.100 -0.368 0.000 0.795 172 P CB 0.499 31.868 31.700 -0.551 0.000 1.006 173 D N 0.418 120.722 120.400 -0.161 0.000 2.339 173 D HA 0.224 4.859 4.640 -0.009 0.000 0.256 173 D C -0.714 175.512 176.300 -0.124 0.000 1.214 173 D CA 0.041 54.037 54.000 -0.008 0.000 0.877 173 D CB -0.448 40.384 40.800 0.052 0.000 1.111 173 D HN 0.056 nan 8.370 nan 0.000 0.478 174 F N 3.568 123.516 119.950 -0.004 0.000 2.408 174 F HA 0.319 4.840 4.527 -0.010 0.000 0.325 174 F C -0.957 174.738 175.800 -0.176 0.000 1.082 174 F CA -2.024 55.963 58.000 -0.021 0.000 1.032 174 F CB 1.020 40.062 39.000 0.071 0.000 1.259 174 F HN 0.329 nan 8.300 nan 0.000 0.503 175 P HA -0.200 nan 4.420 nan 0.000 0.217 175 P C 0.540 177.480 177.300 -0.599 0.000 1.148 175 P CA 1.830 64.773 63.100 -0.261 0.000 0.828 175 P CB -0.069 31.543 31.700 -0.147 0.000 0.783 176 Y N -2.772 117.376 120.300 -0.253 0.000 2.457 176 Y HA 0.103 4.647 4.550 -0.010 0.000 0.263 176 Y C 0.778 176.575 175.900 -0.172 0.000 1.164 176 Y CA -0.058 57.909 58.100 -0.222 0.000 1.274 176 Y CB -0.722 37.697 38.460 -0.068 0.000 1.097 176 Y HN 0.113 nan 8.280 nan 0.000 0.523 177 H N -0.402 118.803 119.070 0.226 0.000 2.820 177 H HA -0.172 4.378 4.556 -0.009 0.000 0.295 177 H C 0.177 175.604 175.328 0.165 0.000 1.187 177 H CA 1.053 57.203 56.048 0.170 0.000 1.144 177 H CB -1.846 27.974 29.762 0.096 0.000 1.354 177 H HN 0.620 nan 8.280 nan 0.000 0.395 178 D N -0.922 119.617 120.400 0.231 0.000 2.398 178 D HA 0.264 4.898 4.640 -0.009 0.000 0.210 178 D C 1.814 178.229 176.300 0.192 0.000 1.094 178 D CA 0.612 54.719 54.000 0.179 0.000 0.839 178 D CB 0.244 41.105 40.800 0.101 0.000 0.963 178 D HN 0.515 nan 8.370 nan 0.000 0.506 179 G N -0.709 108.218 108.800 0.212 0.000 2.175 179 G HA2 0.111 4.065 3.960 -0.009 0.000 0.244 179 G HA3 0.111 4.065 3.960 -0.009 0.000 0.244 179 G C 0.801 175.668 174.900 -0.054 0.000 0.982 179 G CA 0.178 45.405 45.100 0.212 0.000 0.641 179 G HN 1.392 nan 8.290 nan 0.000 0.527 183 E N 0.620 120.713 120.200 -0.178 0.000 2.085 183 E HA -0.169 4.176 4.350 -0.009 0.000 0.194 183 E C 1.496 177.845 176.600 -0.419 0.000 0.994 183 E CA 2.022 58.355 56.400 -0.110 0.000 0.801 183 E CB -0.440 29.347 29.700 0.145 0.000 0.743 183 E HN 0.366 nan 8.360 nan 0.000 0.453 184 Y N 0.437 120.132 120.300 -1.007 0.000 2.053 184 Y HA -0.300 4.245 4.550 -0.010 0.000 0.277 184 Y C 1.785 177.188 175.900 -0.827 0.000 1.159 184 Y CA 1.704 58.911 58.100 -1.490 0.000 1.125 184 Y CB -0.641 36.971 38.460 -1.414 0.000 0.969 184 Y HN 0.007 nan 8.280 nan 0.000 0.492 185 F N 0.658 120.257 119.950 -0.584 0.000 2.171 185 F HA -0.203 4.318 4.527 -0.010 0.000 0.300 185 F C 2.808 178.402 175.800 -0.343 0.000 1.090 185 F CA 1.915 59.611 58.000 -0.506 0.000 1.293 185 F CB -1.139 37.719 39.000 -0.237 0.000 1.013 185 F HN 0.174 nan 8.300 nan 0.000 0.486 186 Q N 0.002 119.750 119.800 -0.088 0.000 2.170 186 Q HA -0.145 4.190 4.340 -0.009 0.000 0.203 186 Q C 2.261 178.210 176.000 -0.085 0.000 0.976 186 Q CA 1.411 57.181 55.803 -0.055 0.000 0.858 186 Q CB -0.180 28.540 28.738 -0.030 0.000 0.907 186 Q HN 0.382 nan 8.270 nan 0.000 0.433 187 A N -0.213 122.504 122.820 -0.171 0.000 1.930 187 A HA -0.065 4.249 4.320 -0.009 0.000 0.215 187 A C 1.908 179.414 177.584 -0.129 0.000 1.176 187 A CA 1.348 53.317 52.037 -0.113 0.000 0.632 187 A CB -0.208 18.741 19.000 -0.085 0.000 0.819 187 A HN 0.397 nan 8.150 nan 0.000 0.445 188 V N -3.841 115.925 119.914 -0.246 0.000 3.565 188 V HA 0.501 4.615 4.120 -0.009 0.000 0.260 188 V C 0.946 176.972 176.094 -0.114 0.000 1.231 188 V CA 0.411 62.600 62.300 -0.185 0.000 1.100 188 V CB -0.402 31.241 31.823 -0.301 0.000 0.807 188 V HN 0.440 nan 8.190 nan 0.000 0.454 189 G N 1.755 110.489 108.800 -0.111 0.000 2.448 189 G HA2 0.693 4.648 3.960 -0.009 0.000 0.324 189 G HA3 0.693 4.648 3.960 -0.009 0.000 0.324 189 G C -3.081 171.794 174.900 -0.042 0.000 1.203 189 G CA -1.710 43.337 45.100 -0.089 0.000 0.954 189 G HN 0.199 nan 8.290 nan 0.000 0.480 190 P HA 0.192 nan 4.420 nan 0.000 0.271 190 P C -0.342 176.984 177.300 0.043 0.000 1.218 190 P CA -0.469 62.641 63.100 0.017 0.000 0.780 190 P CB 1.422 33.143 31.700 0.035 0.000 0.901 191 R N 2.803 123.327 120.500 0.041 0.000 2.340 191 R HA 0.343 4.678 4.340 -0.009 0.000 0.300 191 R C 0.058 176.389 176.300 0.052 0.000 1.069 191 R CA -0.482 55.647 56.100 0.048 0.000 0.984 191 R CB -0.075 30.249 30.300 0.041 0.000 1.003 191 R HN 0.432 nan 8.270 nan 0.000 0.459 192 I N 3.520 124.123 120.570 0.055 0.000 2.519 192 I HA 0.057 4.221 4.170 -0.009 0.000 0.287 192 I C 0.931 177.065 176.117 0.027 0.000 1.047 192 I CA -0.071 61.251 61.300 0.036 0.000 1.381 192 I CB 1.855 39.870 38.000 0.025 0.000 1.417 192 I HN 0.791 nan 8.210 nan 0.000 0.540 193 T N 1.927 116.491 114.554 0.017 0.000 3.053 193 T HA 0.024 4.368 4.350 -0.009 0.000 0.236 193 T C -0.008 174.696 174.700 0.007 0.000 0.996 193 T CA 0.501 62.610 62.100 0.015 0.000 1.185 193 T CB 0.096 68.972 68.868 0.014 0.000 0.892 193 T HN 0.571 nan 8.240 nan 0.000 0.432 194 D N 0.449 120.847 120.400 -0.003 0.000 2.492 194 D HA 0.349 4.984 4.640 -0.009 0.000 0.248 194 D C 0.760 177.042 176.300 -0.031 0.000 1.101 194 D CA -0.389 53.605 54.000 -0.011 0.000 0.840 194 D CB 1.115 41.910 40.800 -0.009 0.000 1.209 194 D HN 0.012 nan 8.370 nan 0.000 0.524 195 L N 3.037 124.242 121.223 -0.030 0.000 2.265 195 L HA -0.058 4.276 4.340 -0.009 0.000 0.215 195 L C 1.281 178.113 176.870 -0.062 0.000 1.117 195 L CA 0.923 55.732 54.840 -0.052 0.000 0.782 195 L CB -0.318 41.724 42.059 -0.028 0.000 0.914 195 L HN 0.420 nan 8.230 nan 0.000 0.441 196 N N -0.662 118.013 118.700 -0.041 0.000 2.398 196 N HA -0.050 4.685 4.740 -0.009 0.000 0.188 196 N C 0.290 175.777 175.510 -0.039 0.000 1.122 196 N CA 0.015 53.043 53.050 -0.037 0.000 0.866 196 N CB 0.150 38.625 38.487 -0.020 0.000 0.970 196 N HN 0.128 nan 8.380 nan 0.000 0.462 197 N N 0.853 119.527 118.700 -0.044 0.000 2.725 197 N HA 0.198 4.933 4.740 -0.009 0.000 0.248 197 N C -1.375 174.107 175.510 -0.047 0.000 1.402 197 N CA -0.237 52.792 53.050 -0.035 0.000 0.766 197 N CB 0.338 38.816 38.487 -0.016 0.000 1.223 197 N HN -0.024 nan 8.380 nan 0.000 0.515 198 L N 1.463 122.634 121.223 -0.087 0.000 2.452 198 L HA 0.449 4.784 4.340 -0.009 0.000 0.267 198 L C -1.434 175.436 176.870 -0.001 0.000 1.188 198 L CA -1.522 53.239 54.840 -0.132 0.000 0.821 198 L CB 0.115 41.933 42.059 -0.402 0.000 1.102 198 L HN 0.317 nan 8.230 nan 0.000 0.470 199 P HA 0.044 nan 4.420 nan 0.000 0.269 199 P C -1.086 176.325 177.300 0.184 0.000 1.209 199 P CA -0.206 62.967 63.100 0.123 0.000 0.776 199 P CB 0.353 32.137 31.700 0.140 0.000 0.876 200 E N 1.636 121.898 120.200 0.104 0.000 2.223 200 E HA 0.162 4.506 4.350 -0.009 0.000 0.282 200 E C -0.174 176.448 176.600 0.036 0.000 1.046 200 E CA -0.414 56.036 56.400 0.083 0.000 0.857 200 E CB 0.277 30.002 29.700 0.041 0.000 1.055 200 E HN 0.349 nan 8.360 nan 0.000 0.409 201 L N 3.083 124.295 121.223 -0.018 0.000 2.456 201 L HA 0.112 4.446 4.340 -0.009 0.000 0.272 201 L C 0.953 177.777 176.870 -0.076 0.000 1.189 201 L CA 0.062 54.830 54.840 -0.120 0.000 0.846 201 L CB 0.181 42.075 42.059 -0.276 0.000 1.111 201 L HN 0.609 nan 8.230 nan 0.000 0.475 202 T N -2.021 112.489 114.554 -0.073 0.000 2.950 202 T HA 0.296 4.640 4.350 -0.009 0.000 0.288 202 T C 0.883 175.553 174.700 -0.050 0.000 1.035 202 T CA -0.955 61.117 62.100 -0.046 0.000 1.028 202 T CB 1.343 70.194 68.868 -0.029 0.000 1.109 202 T HN 0.439 nan 8.240 nan 0.000 0.514 203 N N 0.828 119.508 118.700 -0.033 0.000 2.104 203 N HA -0.098 4.636 4.740 -0.009 0.000 0.190 203 N C 2.179 177.679 175.510 -0.018 0.000 1.024 203 N CA 1.680 54.714 53.050 -0.026 0.000 0.853 203 N CB -1.015 37.462 38.487 -0.017 0.000 1.008 203 N HN 0.832 nan 8.380 nan 0.000 0.424 204 A N 1.113 123.925 122.820 -0.014 0.000 1.933 204 A HA -0.170 4.145 4.320 -0.009 0.000 0.218 204 A C 2.204 179.786 177.584 -0.004 0.000 1.175 204 A CA 1.305 53.339 52.037 -0.004 0.000 0.628 204 A CB -0.575 18.423 19.000 -0.003 0.000 0.814 204 A HN 0.336 nan 8.150 nan 0.000 0.444 205 Q N -0.742 119.045 119.800 -0.022 0.000 2.050 205 Q HA -0.158 4.176 4.340 -0.009 0.000 0.202 205 Q C 2.396 178.386 176.000 -0.017 0.000 0.980 205 Q CA 1.613 57.396 55.803 -0.033 0.000 0.840 205 Q CB -0.178 28.515 28.738 -0.075 0.000 0.898 205 Q HN 0.609 nan 8.270 nan 0.000 0.424 206 R N 0.079 120.552 120.500 -0.045 0.000 2.091 206 R HA -0.133 4.202 4.340 -0.009 0.000 0.238 206 R C 2.273 178.609 176.300 0.060 0.000 1.136 206 R CA 1.256 57.339 56.100 -0.029 0.000 0.959 206 R CB -0.361 29.903 30.300 -0.061 0.000 0.856 206 R HN 0.223 nan 8.270 nan 0.000 0.437 207 A N 0.906 123.750 122.820 0.040 0.000 1.930 207 A HA -0.073 4.241 4.320 -0.009 0.000 0.217 207 A C 2.306 179.933 177.584 0.072 0.000 1.175 207 A CA 1.601 53.669 52.037 0.052 0.000 0.627 207 A CB -0.530 18.488 19.000 0.030 0.000 0.815 207 A HN 0.405 nan 8.150 nan 0.000 0.443 208 A N -1.453 121.408 122.820 0.067 0.000 1.968 208 A HA 0.023 4.338 4.320 -0.009 0.000 0.217 208 A C 1.973 179.616 177.584 0.099 0.000 1.169 208 A CA 1.330 53.407 52.037 0.067 0.000 0.638 208 A CB -0.689 18.335 19.000 0.039 0.000 0.812 208 A HN 0.593 nan 8.150 nan 0.000 0.446 209 F N 1.009 120.925 119.950 -0.055 0.000 2.154 209 F HA -0.188 4.333 4.527 -0.010 0.000 0.301 209 F C 2.419 178.254 175.800 0.058 0.000 1.087 209 F CA 1.375 59.344 58.000 -0.052 0.000 1.274 209 F CB -0.188 38.758 39.000 -0.091 0.000 1.009 209 F HN 0.258 nan 8.300 nan 0.000 0.485 210 A N -0.708 122.197 122.820 0.142 0.000 1.878 210 A HA -0.065 4.250 4.320 -0.009 0.000 0.213 210 A C 2.285 179.871 177.584 0.003 0.000 1.192 210 A CA 1.402 53.457 52.037 0.029 0.000 0.619 210 A CB -1.236 17.797 19.000 0.055 0.000 0.837 210 A HN 0.435 nan 8.150 nan 0.000 0.446 211 S N -0.358 115.363 115.700 0.035 0.000 2.414 211 S HA -0.067 4.398 4.470 -0.009 0.000 0.227 211 S C 1.372 175.994 174.600 0.037 0.000 1.022 211 S CA 1.130 59.346 58.200 0.027 0.000 0.958 211 S CB -0.232 62.986 63.200 0.030 0.000 0.797 211 S HN 0.467 nan 8.310 nan 0.000 0.493 212 E N 1.661 121.909 120.200 0.079 0.000 2.427 212 E HA 0.234 4.579 4.350 -0.009 0.000 0.196 212 E C 2.200 178.926 176.600 0.209 0.000 1.028 212 E CA 0.739 57.233 56.400 0.158 0.000 0.864 212 E CB -0.500 29.336 29.700 0.226 0.000 0.813 212 E HN 0.665 nan 8.360 nan 0.000 0.514 213 A N 2.182 125.048 122.820 0.075 0.000 1.908 213 A HA -0.140 4.174 4.320 -0.009 0.000 0.218 213 A C -0.278 177.204 177.584 -0.171 0.000 1.181 213 A CA 1.300 53.247 52.037 -0.151 0.000 0.627 213 A CB -1.467 17.321 19.000 -0.354 0.000 0.818 213 A HN 0.164 nan 8.150 nan 0.000 0.445 214 P HA -0.148 nan 4.420 nan 0.000 0.218 214 P C 0.958 178.161 177.300 -0.162 0.000 1.148 214 P CA 1.434 64.434 63.100 -0.166 0.000 0.822 214 P CB -0.095 31.529 31.700 -0.125 0.000 0.784 215 K N -1.908 118.408 120.400 -0.140 0.000 2.360 215 K HA -0.108 4.207 4.320 -0.009 0.000 0.201 215 K C 0.775 177.203 176.600 -0.286 0.000 1.046 215 K CA 1.106 57.253 56.287 -0.233 0.000 0.945 215 K CB -0.329 31.945 32.500 -0.377 0.000 0.750 215 K HN 0.315 nan 8.250 nan 0.000 0.464 216 Y N -0.378 119.942 120.300 0.034 0.000 2.584 216 Y HA 0.242 4.786 4.550 -0.010 0.000 0.254 216 Y C 1.014 176.751 175.900 -0.270 0.000 1.177 216 Y CA -0.235 57.878 58.100 0.022 0.000 1.216 216 Y CB 0.935 39.235 38.460 -0.266 0.000 1.172 216 Y HN 0.112 nan 8.280 nan 0.000 0.529 217 G N 1.392 109.844 108.800 -0.580 0.000 2.225 217 G HA2 -0.281 3.673 3.960 -0.009 0.000 0.264 217 G HA3 -0.281 3.673 3.960 -0.009 0.000 0.264 217 G C -0.329 174.292 174.900 -0.465 0.000 1.060 217 G CA 0.181 44.550 45.100 -1.220 0.000 0.833 217 G HN 0.366 nan 8.290 nan 0.000 0.498 218 I N -0.398 119.947 120.570 -0.373 0.000 2.498 218 I HA 0.343 4.508 4.170 -0.009 0.000 0.290 218 I C -0.666 175.317 176.117 -0.223 0.000 1.032 218 I CA -1.194 59.892 61.300 -0.356 0.000 1.073 218 I CB 1.943 39.543 38.000 -0.667 0.000 1.251 218 I HN -0.118 nan 8.210 nan 0.000 0.426 219 N N 4.981 123.632 118.700 -0.081 0.000 2.437 219 N HA 0.216 4.951 4.740 -0.009 0.000 0.243 219 N C -0.698 174.841 175.510 0.048 0.000 1.041 219 N CA -0.308 52.727 53.050 -0.025 0.000 0.940 219 N CB 1.251 39.730 38.487 -0.014 0.000 1.133 219 N HN 0.494 nan 8.380 nan 0.000 0.506 220 Q N 1.543 121.329 119.800 -0.023 0.000 2.333 220 Q HA 0.331 4.666 4.340 -0.009 0.000 0.265 220 Q C -0.465 175.449 176.000 -0.142 0.000 0.989 220 Q CA -0.720 55.038 55.803 -0.074 0.000 0.842 220 Q CB 0.760 29.340 28.738 -0.265 0.000 1.262 220 Q HN 0.563 nan 8.270 nan 0.000 0.451 221 S N 2.086 117.515 115.700 -0.450 0.000 2.585 221 S HA 0.220 4.685 4.470 -0.009 0.000 0.273 221 S C 0.585 174.968 174.600 -0.361 0.000 1.339 221 S CA 0.041 57.734 58.200 -0.845 0.000 1.028 221 S CB 1.068 63.346 63.200 -1.537 0.000 0.906 221 S HN 0.747 nan 8.310 nan 0.000 0.528 222 S N 0.061 115.595 115.700 -0.276 0.000 2.556 222 S HA 0.271 4.735 4.470 -0.009 0.000 0.216 222 S C -0.117 174.544 174.600 0.102 0.000 0.970 222 S CA -0.538 57.654 58.200 -0.013 0.000 0.912 222 S CB -0.880 62.373 63.200 0.089 0.000 0.790 222 S HN 0.999 nan 8.310 nan 0.000 0.504 223 Y N -2.579 117.648 120.300 -0.123 0.000 2.624 223 Y HA 0.712 5.257 4.550 -0.009 0.000 0.334 223 Y C -0.390 175.463 175.900 -0.080 0.000 1.155 223 Y CA -2.449 55.615 58.100 -0.059 0.000 1.046 223 Y CB 0.065 38.503 38.460 -0.036 0.000 1.316 223 Y HN -0.057 nan 8.280 nan 0.000 0.457 227 Y N 0.476 120.558 120.300 -0.363 0.000 2.467 227 Y HA 0.420 4.964 4.550 -0.010 0.000 0.250 227 Y C 0.133 175.897 175.900 -0.226 0.000 1.155 227 Y CA -0.028 57.900 58.100 -0.288 0.000 1.249 227 Y CB 1.157 39.411 38.460 -0.343 0.000 1.146 227 Y HN -0.162 nan 8.280 nan 0.000 0.524 228 V N 0.773 120.649 119.914 -0.062 0.000 2.495 228 V HA 0.256 4.371 4.120 -0.009 0.000 0.298 228 V C 0.647 176.728 176.094 -0.021 0.000 1.031 228 V CA -0.648 61.609 62.300 -0.072 0.000 0.871 228 V CB 2.114 33.851 31.823 -0.144 0.000 0.988 228 V HN 0.248 nan 8.190 nan 0.000 0.432 229 N N 2.187 120.878 118.700 -0.014 0.000 2.414 229 N HA 0.059 4.794 4.740 -0.009 0.000 0.189 229 N C 0.426 175.931 175.510 -0.008 0.000 1.039 229 N CA 1.127 54.177 53.050 -0.001 0.000 0.889 229 N CB 0.754 39.245 38.487 0.007 0.000 1.085 229 N HN 0.806 nan 8.380 nan 0.000 0.442 230 T N -0.859 113.675 114.554 -0.034 0.000 2.906 230 T HA 0.639 4.983 4.350 -0.009 0.000 0.295 230 T C -0.761 173.890 174.700 -0.080 0.000 1.061 230 T CA -0.688 61.384 62.100 -0.047 0.000 1.000 230 T CB 2.313 71.146 68.868 -0.059 0.000 1.103 230 T HN -0.035 nan 8.240 nan 0.000 0.486 231 I N 2.062 122.602 120.570 -0.049 0.000 2.418 231 I HA 0.616 4.780 4.170 -0.009 0.000 0.287 231 I C 0.004 176.108 176.117 -0.021 0.000 1.008 231 I CA -0.250 61.029 61.300 -0.033 0.000 1.104 231 I CB 2.042 40.066 38.000 0.039 0.000 1.264 231 I HN 0.830 nan 8.210 nan 0.000 0.438 232 S N 3.376 119.040 115.700 -0.060 0.000 2.526 232 S HA 0.418 4.882 4.470 -0.009 0.000 0.293 232 S C 0.115 174.811 174.600 0.160 0.000 1.092 232 S CA -0.694 57.526 58.200 0.035 0.000 0.980 232 S CB 1.096 64.303 63.200 0.012 0.000 1.048 232 S HN 0.686 nan 8.310 nan 0.000 0.483 233 D N 1.429 121.923 120.400 0.157 0.000 2.349 233 D HA 0.089 4.724 4.640 -0.009 0.000 0.214 233 D C -0.304 176.090 176.300 0.156 0.000 1.063 233 D CA -0.127 53.966 54.000 0.155 0.000 0.847 233 D CB -0.035 40.830 40.800 0.108 0.000 0.933 233 D HN 0.217 nan 8.370 nan 0.000 0.513 234 K N 0.842 121.361 120.400 0.197 0.000 2.268 234 K HA 0.321 4.636 4.320 -0.009 0.000 0.276 234 K C -0.229 176.459 176.600 0.147 0.000 1.080 234 K CA -0.884 55.492 56.287 0.147 0.000 0.910 234 K CB 0.699 33.277 32.500 0.130 0.000 1.163 234 K HN 0.199 nan 8.250 nan 0.000 0.465 235 L N 4.604 125.870 121.223 0.070 0.000 2.313 235 L HA 0.340 4.674 4.340 -0.009 0.000 0.282 235 L C -2.333 174.465 176.870 -0.119 0.000 1.092 235 L CA -1.844 52.995 54.840 -0.002 0.000 0.831 235 L CB 0.198 42.264 42.059 0.011 0.000 1.159 235 L HN 0.422 nan 8.230 nan 0.000 0.442 236 P HA 0.179 nan 4.420 nan 0.000 0.271 236 P C 0.195 177.407 177.300 -0.146 0.000 1.216 236 P CA -0.083 62.869 63.100 -0.246 0.000 0.771 236 P CB 1.086 32.554 31.700 -0.387 0.000 0.864 237 A N 3.103 125.866 122.820 -0.095 0.000 1.986 237 A HA -0.276 4.039 4.320 -0.009 0.000 0.220 237 A C 2.083 179.625 177.584 -0.071 0.000 1.171 237 A CA 1.872 53.869 52.037 -0.067 0.000 0.640 237 A CB -1.092 17.883 19.000 -0.043 0.000 0.811 237 A HN 0.740 nan 8.150 nan 0.000 0.451 238 Q N -0.235 119.521 119.800 -0.073 0.000 2.170 238 Q HA -0.167 4.167 4.340 -0.009 0.000 0.203 238 Q C 1.872 177.820 176.000 -0.087 0.000 0.976 238 Q CA 1.899 57.670 55.803 -0.053 0.000 0.858 238 Q CB -0.278 28.446 28.738 -0.023 0.000 0.907 238 Q HN 0.712 nan 8.270 nan 0.000 0.433 239 I N 0.859 121.349 120.570 -0.133 0.000 2.277 239 I HA -0.127 4.037 4.170 -0.009 0.000 0.243 239 I C 2.580 178.559 176.117 -0.230 0.000 1.094 239 I CA 0.738 61.895 61.300 -0.238 0.000 1.393 239 I CB -0.485 37.370 38.000 -0.240 0.000 1.078 239 I HN 0.239 nan 8.210 nan 0.000 0.417 240 A N 1.029 123.760 122.820 -0.149 0.000 1.948 240 A HA -0.251 4.064 4.320 -0.009 0.000 0.220 240 A C 2.236 179.768 177.584 -0.087 0.000 1.177 240 A CA 1.830 53.806 52.037 -0.102 0.000 0.636 240 A CB -0.509 18.454 19.000 -0.061 0.000 0.815 240 A HN 0.368 nan 8.150 nan 0.000 0.449 241 K N -0.675 119.672 120.400 -0.087 0.000 2.418 241 K HA 0.197 4.512 4.320 -0.009 0.000 0.195 241 K C -0.148 176.393 176.600 -0.099 0.000 1.035 241 K CA -0.189 56.054 56.287 -0.073 0.000 1.003 241 K CB -0.213 32.258 32.500 -0.049 0.000 0.793 241 K HN 0.442 nan 8.250 nan 0.000 0.494 242 L N 2.295 123.444 121.223 -0.123 0.000 2.601 242 L HA -0.026 4.308 4.340 -0.009 0.000 0.277 242 L C 0.126 176.956 176.870 -0.067 0.000 1.219 242 L CA 0.640 55.427 54.840 -0.087 0.000 0.915 242 L CB -0.016 41.919 42.059 -0.206 0.000 1.160 242 L HN 0.067 nan 8.230 nan 0.000 0.494 243 K N 3.278 123.645 120.400 -0.055 0.000 2.557 243 K HA 0.316 4.631 4.320 -0.009 0.000 0.257 243 K C -1.322 174.995 176.600 -0.472 0.000 0.933 243 K CA -0.719 55.382 56.287 -0.311 0.000 0.820 243 K CB 1.580 33.857 32.500 -0.370 0.000 1.330 243 K HN 0.460 nan 8.250 nan 0.000 0.432 244 N N 3.385 121.670 118.700 -0.691 0.000 2.732 244 N HA 0.132 4.867 4.740 -0.009 0.000 0.235 244 N C -0.900 174.535 175.510 -0.124 0.000 1.466 244 N CA -0.203 52.514 53.050 -0.554 0.000 0.751 244 N CB 0.898 38.702 38.487 -1.138 0.000 1.317 244 N HN 0.591 nan 8.380 nan 0.000 0.525 245 D N 0.692 121.046 120.400 -0.076 0.000 2.149 245 D HA -0.102 4.532 4.640 -0.009 0.000 0.201 245 D C 1.632 177.903 176.300 -0.049 0.000 0.972 245 D CA 0.849 54.846 54.000 -0.006 0.000 0.835 245 D CB 0.410 41.301 40.800 0.150 0.000 0.966 245 D HN 0.562 nan 8.370 nan 0.000 0.476 246 K N 0.673 121.050 120.400 -0.039 0.000 2.044 246 K HA -0.185 4.130 4.320 -0.009 0.000 0.210 246 K C 1.320 177.868 176.600 -0.087 0.000 1.049 246 K CA 1.598 57.860 56.287 -0.042 0.000 0.927 246 K CB 0.102 32.588 32.500 -0.024 0.000 0.713 246 K HN -0.075 nan 8.250 nan 0.000 0.443 247 D N 0.573 120.922 120.400 -0.086 0.000 2.144 247 D HA -0.136 4.498 4.640 -0.009 0.000 0.200 247 D C 1.876 177.921 176.300 -0.425 0.000 0.978 247 D CA 0.666 54.578 54.000 -0.146 0.000 0.833 247 D CB -0.145 40.675 40.800 0.034 0.000 0.961 247 D HN 0.161 nan 8.370 nan 0.000 0.470 248 L N 1.483 122.345 121.223 -0.601 0.000 2.017 248 L HA -0.153 4.182 4.340 -0.009 0.000 0.208 248 L C 1.856 178.392 176.870 -0.556 0.000 1.073 248 L CA 1.806 56.082 54.840 -0.940 0.000 0.745 248 L CB -0.485 40.845 42.059 -1.215 0.000 0.894 248 L HN -0.065 nan 8.230 nan 0.000 0.432 249 E N -0.694 119.341 120.200 -0.275 0.000 2.110 249 E HA -0.202 4.143 4.350 -0.009 0.000 0.193 249 E C 1.124 177.645 176.600 -0.132 0.000 0.988 249 E CA 0.507 56.854 56.400 -0.088 0.000 0.804 249 E CB -0.116 29.590 29.700 0.009 0.000 0.745 249 E HN 0.265 nan 8.360 nan 0.000 0.458 253 E N 0.855 121.037 120.200 -0.031 0.000 2.058 253 E HA -0.190 4.155 4.350 -0.009 0.000 0.194 253 E C 2.044 178.681 176.600 0.062 0.000 0.997 253 E CA 2.012 58.419 56.400 0.011 0.000 0.801 253 E CB -0.049 29.652 29.700 0.001 0.000 0.746 253 E HN 0.483 nan 8.360 nan 0.000 0.450 254 V N 1.420 121.391 119.914 0.094 0.000 2.287 254 V HA -0.288 3.826 4.120 -0.009 0.000 0.248 254 V C 2.243 178.470 176.094 0.221 0.000 1.053 254 V CA 1.712 64.121 62.300 0.182 0.000 1.027 254 V CB -0.435 31.569 31.823 0.302 0.000 0.646 254 V HN 0.275 nan 8.190 nan 0.000 0.447 255 I N -0.346 120.356 120.570 0.220 0.000 2.252 255 I HA -0.228 3.937 4.170 -0.009 0.000 0.245 255 I C 2.542 178.783 176.117 0.207 0.000 1.102 255 I CA 1.654 63.089 61.300 0.224 0.000 1.385 255 I CB -0.390 37.715 38.000 0.176 0.000 1.064 255 I HN 0.367 nan 8.210 nan 0.000 0.414 256 E N 0.863 121.139 120.200 0.127 0.000 2.106 256 E HA -0.165 4.179 4.350 -0.009 0.000 0.192 256 E C 2.359 179.008 176.600 0.083 0.000 0.984 256 E CA 1.133 57.585 56.400 0.086 0.000 0.806 256 E CB -0.158 29.567 29.700 0.042 0.000 0.750 256 E HN 0.498 nan 8.360 nan 0.000 0.458 257 A N 1.278 124.156 122.820 0.097 0.000 1.858 257 A HA -0.212 4.103 4.320 -0.009 0.000 0.216 257 A C 2.013 179.651 177.584 0.091 0.000 1.190 257 A CA 1.288 53.373 52.037 0.080 0.000 0.617 257 A CB -0.873 18.178 19.000 0.086 0.000 0.827 257 A HN 0.365 nan 8.150 nan 0.000 0.443 258 F N 1.683 121.654 119.950 0.035 0.000 2.091 258 F HA -0.263 4.257 4.527 -0.012 0.000 0.299 258 F C 1.885 177.699 175.800 0.023 0.000 1.103 258 F CA 2.276 60.294 58.000 0.031 0.000 1.228 258 F CB -0.323 38.699 39.000 0.036 0.000 0.984 258 F HN 0.219 nan 8.300 nan 0.000 0.477 259 N N 0.519 119.223 118.700 0.007 0.000 2.381 259 N HA -0.108 4.627 4.740 -0.009 0.000 0.182 259 N C 1.672 177.095 175.510 -0.145 0.000 1.025 259 N CA 0.959 53.950 53.050 -0.099 0.000 0.888 259 N CB -0.372 38.151 38.487 0.060 0.000 0.965 259 N HN 0.440 nan 8.380 nan 0.000 0.438 260 R N -0.493 119.946 120.500 -0.101 0.000 2.299 260 R HA 0.105 4.440 4.340 -0.009 0.000 0.197 260 R C 0.838 177.065 176.300 -0.120 0.000 0.971 260 R CA 0.557 56.607 56.100 -0.084 0.000 1.030 260 R CB 0.249 30.526 30.300 -0.039 0.000 0.932 260 R HN 0.208 nan 8.270 nan 0.000 0.477 261 G N 1.501 110.177 108.800 -0.206 0.000 2.141 261 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.231 261 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.231 261 G C -0.286 174.543 174.900 -0.118 0.000 0.984 261 G CA -0.002 44.974 45.100 -0.207 0.000 0.660 261 G HN 0.376 nan 8.290 nan 0.000 0.525 262 D N 0.501 120.858 120.400 -0.072 0.000 2.450 262 D HA 0.228 4.863 4.640 -0.009 0.000 0.247 262 D C 1.297 177.610 176.300 0.022 0.000 1.162 262 D CA 0.018 54.013 54.000 -0.009 0.000 0.879 262 D CB 0.678 41.491 40.800 0.021 0.000 1.163 262 D HN 0.108 nan 8.370 nan 0.000 0.472 263 K N 1.707 122.123 120.400 0.025 0.000 2.404 263 K HA -0.002 4.313 4.320 -0.009 0.000 0.194 263 K C 1.527 178.163 176.600 0.060 0.000 1.023 263 K CA 0.135 56.450 56.287 0.046 0.000 1.094 263 K CB 0.075 32.592 32.500 0.028 0.000 0.841 263 K HN 0.427 nan 8.250 nan 0.000 0.523 264 S N -0.184 115.551 115.700 0.057 0.000 2.562 264 S HA 0.025 4.489 4.470 -0.009 0.000 0.221 264 S C 0.947 175.590 174.600 0.072 0.000 0.975 264 S CA -0.287 57.946 58.200 0.054 0.000 0.918 264 S CB -0.571 62.655 63.200 0.042 0.000 0.772 264 S HN 0.022 nan 8.310 nan 0.000 0.531 265 V N -2.200 117.778 119.914 0.106 0.000 3.001 265 V HA 0.867 4.982 4.120 -0.009 0.000 0.314 265 V C -0.578 175.618 176.094 0.171 0.000 1.099 265 V CA -0.465 61.910 62.300 0.126 0.000 0.989 265 V CB 1.498 33.413 31.823 0.153 0.000 1.040 265 V HN 0.130 nan 8.190 nan 0.000 0.434 266 T N 1.698 116.317 114.554 0.109 0.000 2.881 266 T HA 0.665 5.010 4.350 -0.009 0.000 0.290 266 T C -1.015 173.601 174.700 -0.139 0.000 1.000 266 T CA -0.178 61.978 62.100 0.094 0.000 0.978 266 T CB 0.763 69.684 68.868 0.090 0.000 0.997 266 T HN 1.107 nan 8.240 nan 0.000 0.443 267 c N 3.743 122.071 118.600 -0.453 0.000 2.547 267 c HA 0.982 5.546 4.570 -0.009 0.000 0.313 267 c C -0.042 173.776 174.090 -0.454 0.000 1.191 267 c CA -0.561 55.315 56.329 -0.754 0.000 1.474 267 c CB 0.789 42.389 42.510 -1.517 0.000 2.081 267 c HN 1.131 nan 8.230 nan 0.000 0.476 268 S N 0.000 115.584 115.700 -0.194 0.000 2.498 268 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 268 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 268 S CB 0.000 63.296 63.200 0.160 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517