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 2nyt_1_A DATA FIRST_RESID 36 DATA SEQUENCE SGGGMIVTGE RLPANFFKFQ FRNVEYSSGR NKTFLCYVVE AQGKGGQVQA DATA SEQUENCE SRGYLEDEHA AAHAEEAFFN TILPAFDPAL RYNVTWYVSS SPCAACADRI DATA SEQUENCE IKTLSKTKNL RLLILVGRLF MWEEPEIQAA LKKLKEAGCK LRIMKPQDFE DATA SEQUENCE YVWQNFVEQE EXXXXAFQPW EDIQENFLYY EEKLADILK 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.540 174.600 -0.099 0.000 1.055 36 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 36 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 37 G N 0.833 109.551 108.800 -0.138 0.000 2.046 37 G HA2 0.501 4.461 3.960 -0.000 0.000 0.245 37 G HA3 0.501 4.461 3.960 -0.000 0.000 0.245 37 G C -0.288 174.486 174.900 -0.210 0.000 1.723 37 G CA 0.216 45.182 45.100 -0.223 0.000 0.909 37 G HN 1.071 nan 8.290 nan 0.000 0.737 38 G N -0.174 108.480 108.800 -0.244 0.000 2.601 38 G HA2 0.911 4.870 3.960 -0.000 0.000 0.317 38 G HA3 0.911 4.870 3.960 -0.000 0.000 0.317 38 G C 0.637 175.394 174.900 -0.237 0.000 1.246 38 G CA 0.092 45.068 45.100 -0.206 0.000 1.012 38 G HN 1.236 nan 8.290 nan 0.000 0.494 39 G N -1.874 106.812 108.800 -0.189 0.000 2.616 39 G HA2 0.467 4.427 3.960 -0.000 0.000 0.268 39 G HA3 0.467 4.427 3.960 -0.000 0.000 0.268 39 G C 0.151 174.948 174.900 -0.172 0.000 1.213 39 G CA 0.291 45.276 45.100 -0.192 0.000 0.926 39 G HN 0.753 nan 8.290 nan 0.000 0.523 40 M N -1.532 117.978 119.600 -0.149 0.000 1.374 40 M HA 0.140 4.619 4.480 -0.000 0.000 0.167 40 M C -0.635 175.640 176.300 -0.041 0.000 0.964 40 M CA -0.079 55.178 55.300 -0.071 0.000 0.616 40 M CB -0.017 32.535 32.600 -0.081 0.000 1.666 40 M HN 0.340 nan 8.290 nan 0.000 0.643 41 I N 3.373 123.822 120.570 -0.201 0.000 2.379 41 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 41 I C -0.591 175.413 176.117 -0.187 0.000 1.063 41 I CA -0.642 60.457 61.300 -0.335 0.000 1.351 41 I CB 1.135 38.776 38.000 -0.597 0.000 1.410 41 I HN 0.004 nan 8.210 nan 0.000 0.505 42 V N 6.399 126.285 119.914 -0.047 0.000 2.364 42 V HA 0.387 4.507 4.120 -0.000 0.000 0.272 42 V C 0.253 176.352 176.094 0.010 0.000 1.036 42 V CA -0.073 62.208 62.300 -0.032 0.000 0.880 42 V CB 1.008 32.839 31.823 0.013 0.000 0.991 42 V HN 0.814 nan 8.190 nan 0.000 0.460 43 T N 2.853 117.393 114.554 -0.024 0.000 2.864 43 T HA 0.500 4.849 4.350 -0.000 0.000 0.299 43 T C 1.004 175.723 174.700 0.032 0.000 1.166 43 T CA 0.098 62.224 62.100 0.043 0.000 1.007 43 T CB 1.985 70.904 68.868 0.085 0.000 1.219 43 T HN 0.619 nan 8.240 nan 0.000 0.506 44 G N -0.115 108.724 108.800 0.065 0.000 2.595 44 G HA2 0.109 4.068 3.960 -0.000 0.000 0.213 44 G HA3 0.109 4.068 3.960 -0.000 0.000 0.213 44 G C 0.497 175.442 174.900 0.076 0.000 1.141 44 G CA 0.049 45.181 45.100 0.053 0.000 0.806 44 G HN 0.606 nan 8.290 nan 0.000 0.530 45 E N 0.100 120.373 120.200 0.122 0.000 2.452 45 E HA 0.195 4.545 4.350 -0.000 0.000 0.261 45 E C 1.321 178.039 176.600 0.196 0.000 0.987 45 E CA 0.059 56.557 56.400 0.164 0.000 0.926 45 E CB 0.992 30.844 29.700 0.252 0.000 0.934 45 E HN 0.147 nan 8.360 nan 0.000 0.452 46 R N 2.956 123.564 120.500 0.180 0.000 2.142 46 R HA 0.292 4.631 4.340 -0.000 0.000 0.204 46 R C 0.046 176.495 176.300 0.248 0.000 1.059 46 R CA 0.021 56.249 56.100 0.213 0.000 1.055 46 R CB -0.039 30.335 30.300 0.123 0.000 0.976 46 R HN 0.536 nan 8.270 nan 0.000 0.483 47 L N 1.791 123.080 121.223 0.111 0.000 2.331 47 L HA 0.358 4.698 4.340 -0.000 0.000 0.278 47 L C -2.040 174.721 176.870 -0.181 0.000 1.106 47 L CA -1.828 52.991 54.840 -0.035 0.000 0.824 47 L CB 1.326 43.370 42.059 -0.024 0.000 1.142 47 L HN 0.034 nan 8.230 nan 0.000 0.443 48 P HA -0.179 nan 4.420 nan 0.000 0.214 48 P C 1.291 178.551 177.300 -0.067 0.000 1.163 48 P CA 2.301 65.057 63.100 -0.573 0.000 0.883 48 P CB 0.090 31.487 31.700 -0.505 0.000 0.788 49 A N -0.353 122.346 122.820 -0.202 0.000 1.917 49 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 49 A C 2.202 179.515 177.584 -0.452 0.000 1.182 49 A CA 2.145 53.786 52.037 -0.660 0.000 0.633 49 A CB -1.535 17.228 19.000 -0.394 0.000 0.819 49 A HN 0.159 nan 8.150 nan 0.000 0.448 50 N N -1.319 117.297 118.700 -0.140 0.000 2.142 50 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 50 N C 1.525 177.090 175.510 0.092 0.000 1.023 50 N CA 1.493 54.584 53.050 0.069 0.000 0.852 50 N CB -0.533 38.050 38.487 0.160 0.000 0.998 50 N HN 0.546 nan 8.380 nan 0.000 0.424 51 F N 1.330 121.233 119.950 -0.079 0.000 2.046 51 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 51 F C 1.907 177.546 175.800 -0.268 0.000 1.123 51 F CA 1.472 59.391 58.000 -0.136 0.000 1.199 51 F CB -0.768 38.167 39.000 -0.108 0.000 0.972 51 F HN -0.116 nan 8.300 nan 0.000 0.474 52 F N 0.323 120.102 119.950 -0.285 0.000 2.333 52 F HA -0.101 4.426 4.527 -0.001 0.000 0.300 52 F C 1.968 177.551 175.800 -0.363 0.000 1.083 52 F CA 1.042 58.827 58.000 -0.359 0.000 1.395 52 F CB -0.460 38.423 39.000 -0.194 0.000 1.056 52 F HN -0.080 nan 8.300 nan 0.000 0.529 53 K N -1.344 118.803 120.400 -0.421 0.000 2.356 53 K HA 0.142 4.461 4.320 -0.000 0.000 0.195 53 K C 0.743 176.813 176.600 -0.884 0.000 1.037 53 K CA 0.750 56.627 56.287 -0.682 0.000 1.014 53 K CB -0.028 31.884 32.500 -0.980 0.000 0.815 53 K HN 0.198 nan 8.250 nan 0.000 0.507 54 F N -1.520 118.290 119.950 -0.232 0.000 2.102 54 F HA 0.091 4.618 4.527 -0.001 0.000 0.245 54 F C 1.689 177.306 175.800 -0.305 0.000 1.049 54 F CA -0.541 57.331 58.000 -0.214 0.000 1.227 54 F CB -0.060 38.849 39.000 -0.152 0.000 1.527 54 F HN -0.331 nan 8.300 nan 0.000 0.624 55 Q N 0.390 120.083 119.800 -0.178 0.000 2.226 55 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 55 Q C 1.614 177.087 176.000 -0.879 0.000 0.975 55 Q CA 1.392 56.971 55.803 -0.374 0.000 0.866 55 Q CB -0.395 28.201 28.738 -0.236 0.000 0.915 55 Q HN 0.425 nan 8.270 nan 0.000 0.440 56 F N 0.681 119.850 119.950 -1.302 0.000 2.811 56 F HA 0.138 4.665 4.527 -0.000 0.000 0.301 56 F C 0.675 176.057 175.800 -0.698 0.000 1.151 56 F CA -0.266 56.875 58.000 -1.433 0.000 1.412 56 F CB 0.133 38.430 39.000 -1.171 0.000 1.113 56 F HN -0.187 nan 8.300 nan 0.000 0.579 57 R N 1.636 121.838 120.500 -0.497 0.000 2.537 57 R HA 0.047 4.386 4.340 -0.000 0.000 0.280 57 R C -0.794 175.307 176.300 -0.331 0.000 1.058 57 R CA 0.109 55.994 56.100 -0.359 0.000 1.057 57 R CB 0.088 30.246 30.300 -0.236 0.000 0.973 57 R HN 0.213 nan 8.270 nan 0.000 0.438 58 N N 3.456 121.950 118.700 -0.344 0.000 2.573 58 N HA 0.165 4.905 4.740 -0.000 0.000 0.262 58 N C -1.502 173.772 175.510 -0.394 0.000 1.029 58 N CA -0.586 52.276 53.050 -0.313 0.000 0.882 58 N CB 1.457 39.759 38.487 -0.308 0.000 1.204 58 N HN 0.253 nan 8.380 nan 0.000 0.519 59 V N 2.824 122.484 119.914 -0.422 0.000 2.585 59 V HA 0.127 4.247 4.120 -0.000 0.000 0.296 59 V C 0.810 176.509 176.094 -0.659 0.000 1.035 59 V CA 0.238 62.189 62.300 -0.581 0.000 1.084 59 V CB 1.140 32.649 31.823 -0.524 0.000 0.953 59 V HN 0.679 nan 8.190 nan 0.000 0.483 60 E N 2.891 122.622 120.200 -0.782 0.000 2.734 60 E HA 0.161 4.511 4.350 -0.000 0.000 0.211 60 E C -0.291 176.192 176.600 -0.195 0.000 0.991 60 E CA -0.301 55.714 56.400 -0.640 0.000 1.065 60 E CB 0.398 29.581 29.700 -0.862 0.000 1.047 60 E HN 0.740 nan 8.360 nan 0.000 0.470 61 Y N 2.052 122.275 120.300 -0.129 0.000 2.802 61 Y HA -0.168 4.382 4.550 0.000 0.000 0.333 61 Y C 2.111 178.127 175.900 0.194 0.000 1.244 61 Y CA 0.101 58.271 58.100 0.117 0.000 1.558 61 Y CB 0.440 38.944 38.460 0.072 0.000 1.233 61 Y HN 0.107 nan 8.280 nan 0.000 0.547 62 S N 0.928 116.876 115.700 0.414 0.000 2.441 62 S HA -0.190 4.280 4.470 -0.000 0.000 0.242 62 S C 0.655 175.387 174.600 0.220 0.000 1.018 62 S CA 1.006 59.378 58.200 0.288 0.000 0.988 62 S CB -0.394 62.930 63.200 0.206 0.000 0.778 62 S HN 0.603 nan 8.310 nan 0.000 0.498 63 S N -0.668 115.158 115.700 0.210 0.000 2.667 63 S HA 0.775 5.245 4.470 -0.000 0.000 0.292 63 S C 0.254 174.959 174.600 0.175 0.000 1.126 63 S CA -0.348 57.944 58.200 0.154 0.000 0.881 63 S CB 1.293 64.545 63.200 0.087 0.000 1.132 63 S HN 1.698 nan 8.310 nan 0.000 0.492 64 G N 0.882 109.765 108.800 0.138 0.000 2.782 64 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.228 64 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.228 64 G C -0.923 174.075 174.900 0.163 0.000 1.372 64 G CA -0.479 44.705 45.100 0.139 0.000 0.862 64 G HN 1.022 nan 8.290 nan 0.000 0.547 65 R N 0.995 121.593 120.500 0.164 0.000 2.564 65 R HA 0.337 4.677 4.340 -0.000 0.000 0.282 65 R C 0.025 176.447 176.300 0.202 0.000 1.573 65 R CA -0.705 55.495 56.100 0.168 0.000 1.588 65 R CB 0.419 30.813 30.300 0.156 0.000 1.154 65 R HN 0.536 nan 8.270 nan 0.000 0.606 66 N N 1.905 120.647 118.700 0.070 0.000 2.385 66 N HA 0.088 4.828 4.740 -0.000 0.000 0.291 66 N C -0.126 175.262 175.510 -0.204 0.000 1.298 66 N CA -0.659 52.348 53.050 -0.072 0.000 0.955 66 N CB 0.361 38.792 38.487 -0.094 0.000 1.096 66 N HN 0.331 nan 8.380 nan 0.000 0.543 67 K N -1.039 119.192 120.400 -0.281 0.000 2.090 67 K HA 0.521 4.840 4.320 -0.000 0.000 0.250 67 K C -0.723 175.762 176.600 -0.192 0.000 1.004 67 K CA -0.657 55.492 56.287 -0.230 0.000 0.919 67 K CB 0.940 33.315 32.500 -0.208 0.000 1.045 67 K HN 0.642 nan 8.250 nan 0.000 0.471 68 T N -1.377 113.104 114.554 -0.123 0.000 2.903 68 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 68 T C -1.213 173.476 174.700 -0.018 0.000 1.093 68 T CA -0.830 61.197 62.100 -0.122 0.000 1.002 68 T CB 0.855 69.644 68.868 -0.132 0.000 1.127 68 T HN 0.619 nan 8.240 nan 0.000 0.488 69 F N 1.363 121.177 119.950 -0.227 0.000 2.628 69 F HA 0.771 5.297 4.527 -0.000 0.000 0.309 69 F C -2.048 173.607 175.800 -0.241 0.000 1.108 69 F CA -0.999 56.890 58.000 -0.184 0.000 0.971 69 F CB 1.930 40.780 39.000 -0.250 0.000 1.279 69 F HN 0.890 nan 8.300 nan 0.000 0.441 70 L N 5.750 126.828 121.223 -0.241 0.000 2.705 70 L HA 0.528 4.868 4.340 -0.000 0.000 0.260 70 L C -1.850 175.013 176.870 -0.012 0.000 0.921 70 L CA -0.163 54.606 54.840 -0.118 0.000 0.948 70 L CB 1.155 43.039 42.059 -0.291 0.000 1.427 70 L HN 0.781 nan 8.230 nan 0.000 0.432 71 C N 3.575 122.935 119.300 0.101 0.000 2.366 71 C HA 0.874 5.333 4.460 -0.000 0.000 0.345 71 C C -0.525 174.516 174.990 0.085 0.000 1.209 71 C CA -0.470 58.508 59.018 -0.066 0.000 2.050 71 C CB 0.796 28.174 27.740 -0.602 0.000 2.359 71 C HN 0.735 nan 8.230 nan 0.000 0.527 72 Y N -0.709 119.736 120.300 0.242 0.000 2.655 72 Y HA 0.883 5.432 4.550 -0.000 0.000 0.336 72 Y C -1.270 175.019 175.900 0.648 0.000 1.154 72 Y CA -1.539 56.818 58.100 0.428 0.000 1.055 72 Y CB 0.817 39.472 38.460 0.326 0.000 1.295 72 Y HN 0.324 nan 8.280 nan 0.000 0.465 73 V N 1.932 122.339 119.914 0.822 0.000 2.711 73 V HA 0.597 4.717 4.120 -0.000 0.000 0.304 73 V C -1.255 175.174 176.094 0.558 0.000 1.097 73 V CA -0.747 61.942 62.300 0.648 0.000 0.906 73 V CB 1.764 33.936 31.823 0.581 0.000 1.015 73 V HN 0.766 nan 8.190 nan 0.000 0.427 74 V N 4.143 124.356 119.914 0.498 0.000 2.604 74 V HA 0.627 4.747 4.120 -0.000 0.000 0.305 74 V C -0.519 175.744 176.094 0.281 0.000 1.043 74 V CA -0.555 61.991 62.300 0.410 0.000 0.888 74 V CB 2.103 34.189 31.823 0.439 0.000 0.995 74 V HN 0.952 nan 8.190 nan 0.000 0.429 75 E N 2.940 123.277 120.200 0.228 0.000 2.281 75 E HA 0.674 5.024 4.350 -0.000 0.000 0.266 75 E C -0.890 175.741 176.600 0.050 0.000 0.893 75 E CA -0.518 55.958 56.400 0.127 0.000 0.798 75 E CB 2.301 32.069 29.700 0.112 0.000 1.245 75 E HN 0.799 nan 8.360 nan 0.000 0.410 76 A N 3.378 126.163 122.820 -0.059 0.000 2.318 76 A HA 0.458 4.778 4.320 -0.000 0.000 0.324 76 A C -0.654 176.836 177.584 -0.157 0.000 1.170 76 A CA -0.619 51.264 52.037 -0.257 0.000 0.810 76 A CB 1.424 20.057 19.000 -0.612 0.000 1.198 76 A HN 0.553 nan 8.150 nan 0.000 0.484 77 Q N 2.069 121.788 119.800 -0.135 0.000 2.342 77 Q HA 0.641 4.981 4.340 -0.000 0.000 0.267 77 Q C -0.700 175.256 176.000 -0.073 0.000 1.038 77 Q CA -0.621 55.138 55.803 -0.073 0.000 0.832 77 Q CB 2.122 30.839 28.738 -0.035 0.000 1.323 77 Q HN 0.916 nan 8.270 nan 0.000 0.448 78 G N 2.503 111.274 108.800 -0.047 0.000 2.687 78 G HA2 0.260 4.220 3.960 -0.000 0.000 0.301 78 G HA3 0.260 4.220 3.960 -0.000 0.000 0.301 78 G C -1.301 173.590 174.900 -0.015 0.000 1.416 78 G CA -0.753 44.328 45.100 -0.031 0.000 1.005 78 G HN 0.645 nan 8.290 nan 0.000 0.509 79 K N 1.319 121.714 120.400 -0.007 0.000 2.079 79 K HA 0.423 4.743 4.320 -0.000 0.000 0.255 79 K C 1.162 177.761 176.600 -0.001 0.000 1.114 79 K CA 0.971 57.257 56.287 -0.003 0.000 1.056 79 K CB -0.351 32.149 32.500 0.001 0.000 1.176 79 K HN 0.833 nan 8.250 nan 0.000 0.353 80 G N 1.398 110.196 108.800 -0.002 0.000 4.470 80 G HA2 0.120 4.080 3.960 -0.000 0.000 0.220 80 G HA3 0.120 4.080 3.960 -0.000 0.000 0.220 80 G C 0.559 175.458 174.900 -0.001 0.000 0.780 80 G CA -0.107 44.993 45.100 -0.001 0.000 0.977 80 G HN 0.816 nan 8.290 nan 0.000 0.749 81 G N -0.347 108.450 108.800 -0.004 0.000 2.157 81 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.239 81 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.239 81 G C 0.182 175.079 174.900 -0.006 0.000 0.982 81 G CA 0.438 45.536 45.100 -0.003 0.000 0.650 81 G HN 0.870 nan 8.290 nan 0.000 0.527 82 Q N 0.126 119.920 119.800 -0.010 0.000 2.295 82 Q HA 0.599 4.939 4.340 -0.000 0.000 0.259 82 Q C -0.286 175.700 176.000 -0.024 0.000 0.976 82 Q CA -0.290 55.505 55.803 -0.014 0.000 0.923 82 Q CB 2.344 31.072 28.738 -0.016 0.000 1.185 82 Q HN 0.254 nan 8.270 nan 0.000 0.410 83 V N 2.897 122.800 119.914 -0.019 0.000 2.733 83 V HA 0.340 4.460 4.120 -0.000 0.000 0.306 83 V C -0.805 175.281 176.094 -0.014 0.000 1.084 83 V CA -0.875 61.412 62.300 -0.021 0.000 0.905 83 V CB 2.001 33.819 31.823 -0.008 0.000 1.010 83 V HN 0.749 nan 8.190 nan 0.000 0.424 84 Q N 2.750 122.538 119.800 -0.020 0.000 2.285 84 Q HA 0.819 5.159 4.340 -0.000 0.000 0.269 84 Q C -0.778 175.244 176.000 0.037 0.000 1.030 84 Q CA -0.567 55.240 55.803 0.008 0.000 0.788 84 Q CB 2.765 31.504 28.738 0.003 0.000 1.266 84 Q HN 0.946 nan 8.270 nan 0.000 0.438 85 A N 1.733 124.590 122.820 0.061 0.000 2.499 85 A HA 0.658 4.978 4.320 -0.000 0.000 0.280 85 A C -0.554 177.097 177.584 0.111 0.000 1.135 85 A CA -0.534 51.560 52.037 0.094 0.000 0.744 85 A CB 0.871 19.917 19.000 0.076 0.000 1.213 85 A HN 0.657 nan 8.150 nan 0.000 0.434 86 S N 1.942 117.742 115.700 0.166 0.000 2.726 86 S HA 0.931 5.400 4.470 -0.000 0.000 0.308 86 S C -0.250 174.483 174.600 0.222 0.000 1.115 86 S CA -0.805 57.498 58.200 0.173 0.000 0.965 86 S CB 1.916 65.239 63.200 0.205 0.000 1.145 86 S HN 0.986 nan 8.310 nan 0.000 0.532 87 R N -0.504 120.090 120.500 0.157 0.000 2.561 87 R HA 0.601 4.941 4.340 -0.000 0.000 0.266 87 R C -0.505 175.756 176.300 -0.066 0.000 1.091 87 R CA -0.039 56.110 56.100 0.082 0.000 0.927 87 R CB 1.334 31.598 30.300 -0.060 0.000 1.240 87 R HN 1.170 nan 8.270 nan 0.000 0.449 88 G N 1.708 110.324 108.800 -0.306 0.000 2.500 88 G HA2 0.404 4.364 3.960 -0.000 0.000 0.299 88 G HA3 0.404 4.364 3.960 -0.000 0.000 0.299 88 G C -2.152 172.558 174.900 -0.316 0.000 1.242 88 G CA -0.129 44.809 45.100 -0.271 0.000 0.859 88 G HN 0.659 nan 8.290 nan 0.000 0.481 89 Y N -1.544 118.585 120.300 -0.286 0.000 2.689 89 Y HA 0.840 5.389 4.550 -0.000 0.000 0.333 89 Y C -2.191 173.666 175.900 -0.071 0.000 1.208 89 Y CA -1.435 56.564 58.100 -0.169 0.000 1.055 89 Y CB 1.870 40.266 38.460 -0.107 0.000 1.304 89 Y HN 1.184 nan 8.280 nan 0.000 0.455 90 L N 2.530 123.416 121.223 -0.562 0.000 2.472 90 L HA 0.699 5.039 4.340 -0.000 0.000 0.260 90 L C -1.628 174.865 176.870 -0.629 0.000 0.963 90 L CA -0.315 54.145 54.840 -0.633 0.000 0.829 90 L CB 2.306 44.234 42.059 -0.219 0.000 1.348 90 L HN 0.972 nan 8.230 nan 0.000 0.408 91 E N 2.045 121.937 120.200 -0.513 0.000 2.430 91 E HA 0.697 5.047 4.350 -0.000 0.000 0.279 91 E C -2.021 174.503 176.600 -0.125 0.000 1.003 91 E CA -0.861 55.367 56.400 -0.287 0.000 0.801 91 E CB 2.444 32.052 29.700 -0.155 0.000 1.313 91 E HN 0.496 nan 8.360 nan 0.000 0.459 92 D N -0.023 120.350 120.400 -0.045 0.000 2.803 92 D HA 0.141 4.780 4.640 -0.000 0.000 0.218 92 D C -0.225 176.064 176.300 -0.018 0.000 1.245 92 D CA -0.406 53.578 54.000 -0.026 0.000 0.821 92 D CB 2.287 43.064 40.800 -0.038 0.000 1.626 92 D HN 0.605 nan 8.370 nan 0.000 0.487 93 E N 0.340 120.539 120.200 -0.002 0.000 2.076 93 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 93 E C 0.132 176.615 176.600 -0.195 0.000 0.979 93 E CA 0.705 57.077 56.400 -0.047 0.000 0.807 93 E CB 0.348 30.075 29.700 0.046 0.000 0.761 93 E HN 0.310 nan 8.360 nan 0.000 0.454 94 H N -0.916 118.156 119.070 0.004 0.000 2.490 94 H HA 0.366 4.922 4.556 -0.001 0.000 0.230 94 H C -1.149 174.182 175.328 0.004 0.000 1.417 94 H CA -0.321 55.730 56.048 0.005 0.000 1.449 94 H CB 0.659 30.428 29.762 0.012 0.000 1.649 94 H HN 0.031 nan 8.280 nan 0.000 0.519 95 A N 0.848 123.702 122.820 0.056 0.000 2.354 95 A HA 0.544 4.864 4.320 -0.000 0.000 0.269 95 A C 1.313 178.944 177.584 0.079 0.000 1.109 95 A CA 0.357 52.423 52.037 0.047 0.000 0.800 95 A CB 0.584 19.586 19.000 0.004 0.000 1.045 95 A HN 0.676 nan 8.150 nan 0.000 0.489 96 A N 1.980 124.845 122.820 0.075 0.000 1.929 96 A HA 0.428 4.748 4.320 -0.000 0.000 0.216 96 A C 1.376 179.029 177.584 0.116 0.000 1.176 96 A CA 1.563 53.652 52.037 0.087 0.000 0.628 96 A CB -0.475 18.560 19.000 0.058 0.000 0.816 96 A HN 1.758 nan 8.150 nan 0.000 0.444 97 A N -0.758 122.122 122.820 0.101 0.000 2.320 97 A HA 0.605 4.924 4.320 -0.000 0.000 0.334 97 A C -0.324 177.380 177.584 0.201 0.000 1.147 97 A CA -0.646 51.466 52.037 0.124 0.000 0.820 97 A CB 0.179 19.214 19.000 0.058 0.000 1.218 97 A HN 0.584 nan 8.150 nan 0.000 0.482 98 H N 0.445 119.503 119.070 -0.020 0.000 2.607 98 H HA 0.294 4.850 4.556 -0.001 0.000 0.367 98 H C 1.607 176.878 175.328 -0.095 0.000 1.181 98 H CA -0.180 55.832 56.048 -0.059 0.000 1.402 98 H CB 1.148 30.880 29.762 -0.051 0.000 1.474 98 H HN 0.829 nan 8.280 nan 0.000 0.596 99 A N 2.455 125.247 122.820 -0.047 0.000 1.940 99 A HA -0.308 4.012 4.320 -0.000 0.000 0.221 99 A C 2.073 179.508 177.584 -0.249 0.000 1.190 99 A CA 2.191 54.117 52.037 -0.184 0.000 0.647 99 A CB -0.525 18.306 19.000 -0.282 0.000 0.821 99 A HN 0.790 nan 8.150 nan 0.000 0.457 100 E N 0.068 120.147 120.200 -0.201 0.000 2.085 100 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 100 E C 1.959 178.618 176.600 0.099 0.000 0.994 100 E CA 1.701 58.013 56.400 -0.147 0.000 0.801 100 E CB -0.276 29.494 29.700 0.117 0.000 0.743 100 E HN 0.814 nan 8.360 nan 0.000 0.453 101 E N 0.265 120.529 120.200 0.106 0.000 2.016 101 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 101 E C 2.172 178.834 176.600 0.102 0.000 0.985 101 E CA 0.851 57.339 56.400 0.147 0.000 0.802 101 E CB -0.257 29.491 29.700 0.081 0.000 0.762 101 E HN 0.264 nan 8.360 nan 0.000 0.448 102 A N 1.255 124.089 122.820 0.024 0.000 1.958 102 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 102 A C 1.999 179.547 177.584 -0.060 0.000 1.178 102 A CA 1.419 53.443 52.037 -0.022 0.000 0.642 102 A CB -0.839 18.130 19.000 -0.052 0.000 0.816 102 A HN 0.319 nan 8.150 nan 0.000 0.453 103 F N -0.505 119.283 119.950 -0.271 0.000 2.075 103 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 103 F C 1.653 177.249 175.800 -0.340 0.000 1.113 103 F CA 1.655 59.399 58.000 -0.426 0.000 1.218 103 F CB -0.366 38.212 39.000 -0.704 0.000 0.984 103 F HN 0.218 nan 8.300 nan 0.000 0.472 104 F N -0.122 119.874 119.950 0.077 0.000 2.804 104 F HA 0.030 4.557 4.527 -0.001 0.000 0.303 104 F C 1.492 177.253 175.800 -0.064 0.000 1.154 104 F CA -0.010 57.995 58.000 0.008 0.000 1.401 104 F CB -0.336 38.778 39.000 0.190 0.000 1.106 104 F HN 0.029 nan 8.300 nan 0.000 0.568 105 N N -1.094 117.627 118.700 0.036 0.000 2.332 105 N HA 0.028 4.768 4.740 -0.000 0.000 0.190 105 N C 1.510 176.976 175.510 -0.072 0.000 1.117 105 N CA 1.310 54.361 53.050 0.002 0.000 0.883 105 N CB 0.329 38.828 38.487 0.021 0.000 1.089 105 N HN 0.255 nan 8.380 nan 0.000 0.480 106 T N -2.936 111.533 114.554 -0.143 0.000 3.051 106 T HA 0.360 4.710 4.350 -0.000 0.000 0.254 106 T C 1.741 176.300 174.700 -0.235 0.000 0.916 106 T CA -0.167 61.840 62.100 -0.155 0.000 0.894 106 T CB 0.082 68.881 68.868 -0.115 0.000 1.251 106 T HN -0.096 nan 8.240 nan 0.000 0.517 107 I N 0.171 120.510 120.570 -0.385 0.000 2.429 107 I HA 0.296 4.466 4.170 -0.000 0.000 0.247 107 I C 0.520 176.262 176.117 -0.624 0.000 1.099 107 I CA 0.753 61.733 61.300 -0.533 0.000 1.422 107 I CB 0.315 37.813 38.000 -0.836 0.000 1.112 107 I HN 0.116 nan 8.210 nan 0.000 0.430 108 L N 1.382 122.149 121.223 -0.759 0.000 2.594 108 L HA 0.378 4.718 4.340 -0.000 0.000 0.245 108 L C -2.005 174.559 176.870 -0.510 0.000 1.460 108 L CA -1.507 52.925 54.840 -0.680 0.000 0.865 108 L CB 0.395 41.979 42.059 -0.791 0.000 1.131 108 L HN -0.181 nan 8.230 nan 0.000 0.506 109 P HA -0.002 nan 4.420 nan 0.000 0.214 109 P C -0.122 177.029 177.300 -0.248 0.000 1.163 109 P CA 1.210 64.179 63.100 -0.217 0.000 0.883 109 P CB 0.364 31.966 31.700 -0.163 0.000 0.788 110 A N -1.999 120.589 122.820 -0.386 0.000 2.469 110 A HA 0.700 5.020 4.320 -0.000 0.000 0.299 110 A C -1.408 175.829 177.584 -0.579 0.000 1.098 110 A CA -0.448 51.408 52.037 -0.302 0.000 0.737 110 A CB 0.823 19.769 19.000 -0.089 0.000 1.312 110 A HN -0.102 nan 8.150 nan 0.000 0.414 111 F N 1.041 120.921 119.950 -0.117 0.000 2.540 111 F HA 0.406 4.933 4.527 -0.000 0.000 0.317 111 F C -0.097 175.748 175.800 0.074 0.000 1.104 111 F CA -1.142 56.773 58.000 -0.142 0.000 0.913 111 F CB 1.858 40.619 39.000 -0.398 0.000 1.170 111 F HN 0.598 nan 8.300 nan 0.000 0.450 112 D N 2.687 123.319 120.400 0.387 0.000 2.249 112 D HA 0.225 4.865 4.640 -0.000 0.000 0.246 112 D C -2.314 174.143 176.300 0.261 0.000 1.114 112 D CA -1.907 52.245 54.000 0.252 0.000 0.854 112 D CB 1.887 42.795 40.800 0.182 0.000 1.132 112 D HN 0.173 nan 8.370 nan 0.000 0.461 113 P HA -0.188 nan 4.420 nan 0.000 0.218 113 P C 1.240 178.604 177.300 0.108 0.000 1.152 113 P CA 2.197 65.373 63.100 0.126 0.000 0.857 113 P CB 0.098 31.845 31.700 0.079 0.000 0.787 114 A N -2.017 120.858 122.820 0.092 0.000 2.216 114 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 114 A C 0.982 178.592 177.584 0.042 0.000 1.160 114 A CA 0.923 52.994 52.037 0.057 0.000 0.725 114 A CB -0.876 18.150 19.000 0.043 0.000 0.784 114 A HN 0.161 nan 8.150 nan 0.000 0.472 115 L N -0.990 120.273 121.223 0.067 0.000 2.323 115 L HA 0.513 4.853 4.340 -0.000 0.000 0.265 115 L C -0.077 176.802 176.870 0.015 0.000 1.012 115 L CA -0.934 53.887 54.840 -0.031 0.000 0.820 115 L CB 1.787 43.724 42.059 -0.202 0.000 1.334 115 L HN 0.090 nan 8.230 nan 0.000 0.427 116 R N 1.350 121.805 120.500 -0.075 0.000 2.409 116 R HA 0.410 4.749 4.340 -0.000 0.000 0.313 116 R C -1.639 174.649 176.300 -0.020 0.000 0.953 116 R CA -0.735 55.385 56.100 0.033 0.000 0.849 116 R CB 1.512 31.826 30.300 0.023 0.000 1.171 116 R HN 0.347 nan 8.270 nan 0.000 0.458 117 Y N 1.177 121.540 120.300 0.105 0.000 2.299 117 Y HA 0.198 4.748 4.550 -0.000 0.000 0.326 117 Y C 0.563 176.525 175.900 0.104 0.000 1.164 117 Y CA -0.637 57.552 58.100 0.149 0.000 1.234 117 Y CB 1.020 39.645 38.460 0.274 0.000 1.219 117 Y HN 0.429 nan 8.280 nan 0.000 0.497 118 N N 1.429 120.274 118.700 0.243 0.000 2.804 118 N HA 0.371 5.111 4.740 -0.000 0.000 0.251 118 N C -1.678 173.940 175.510 0.180 0.000 1.250 118 N CA -0.182 52.961 53.050 0.153 0.000 0.820 118 N CB 0.735 39.282 38.487 0.100 0.000 1.156 118 N HN 0.304 nan 8.380 nan 0.000 0.512 119 V N 1.111 121.127 119.914 0.170 0.000 2.607 119 V HA 0.482 4.602 4.120 -0.000 0.000 0.289 119 V C 0.374 176.465 176.094 -0.004 0.000 1.053 119 V CA -0.080 62.316 62.300 0.160 0.000 0.996 119 V CB 1.605 33.526 31.823 0.164 0.000 0.995 119 V HN 0.425 nan 8.190 nan 0.000 0.476 120 T N 3.874 118.476 114.554 0.079 0.000 2.881 120 T HA 0.421 4.771 4.350 -0.000 0.000 0.291 120 T C -1.133 173.631 174.700 0.106 0.000 0.990 120 T CA -0.331 61.756 62.100 -0.023 0.000 0.976 120 T CB 0.750 69.645 68.868 0.045 0.000 0.970 120 T HN 0.546 nan 8.240 nan 0.000 0.438 121 W N 2.153 123.321 121.300 -0.220 0.000 2.578 121 W HA 0.600 5.260 4.660 -0.001 0.000 0.346 121 W C -0.829 175.499 176.519 -0.319 0.000 1.075 121 W CA -1.514 55.714 57.345 -0.195 0.000 1.233 121 W CB 0.507 29.840 29.460 -0.211 0.000 1.358 121 W HN 0.605 nan 8.180 nan 0.000 0.574 122 Y N 1.531 121.973 120.300 0.238 0.000 2.445 122 Y HA 0.382 4.932 4.550 -0.000 0.000 0.332 122 Y C 0.103 176.169 175.900 0.277 0.000 1.037 122 Y CA -0.933 57.296 58.100 0.216 0.000 1.296 122 Y CB 0.958 39.497 38.460 0.132 0.000 1.099 122 Y HN 0.120 nan 8.280 nan 0.000 0.496 123 V N -1.124 118.965 119.914 0.291 0.000 3.046 123 V HA 0.545 4.664 4.120 -0.000 0.000 0.316 123 V C 0.859 176.988 176.094 0.059 0.000 1.104 123 V CA -0.318 61.991 62.300 0.015 0.000 1.006 123 V CB 1.725 33.510 31.823 -0.064 0.000 1.058 123 V HN 0.602 nan 8.190 nan 0.000 0.440 124 S N 0.745 116.294 115.700 -0.251 0.000 2.383 124 S HA 0.004 4.473 4.470 -0.000 0.000 0.227 124 S C 0.921 175.546 174.600 0.042 0.000 1.026 124 S CA 0.900 59.102 58.200 0.002 0.000 0.981 124 S CB -0.473 62.612 63.200 -0.192 0.000 0.818 124 S HN 1.956 nan 8.310 nan 0.000 0.472 125 S N 0.529 116.207 115.700 -0.036 0.000 2.607 125 S HA 0.632 5.102 4.470 -0.000 0.000 0.273 125 S C -0.433 174.186 174.600 0.031 0.000 1.148 125 S CA -0.362 57.840 58.200 0.004 0.000 0.833 125 S CB 1.211 64.410 63.200 -0.002 0.000 1.130 125 S HN 0.669 nan 8.310 nan 0.000 0.470 126 S N 1.623 117.391 115.700 0.113 0.000 2.573 126 S HA 0.430 4.900 4.470 -0.000 0.000 0.277 126 S C -2.271 172.424 174.600 0.159 0.000 1.346 126 S CA -0.683 57.609 58.200 0.155 0.000 1.034 126 S CB -0.564 62.756 63.200 0.200 0.000 0.879 126 S HN 0.785 nan 8.310 nan 0.000 0.528 127 P HA 0.178 nan 4.420 nan 0.000 0.272 127 P C 0.448 177.898 177.300 0.249 0.000 1.240 127 P CA -0.655 62.543 63.100 0.163 0.000 0.791 127 P CB 0.160 31.979 31.700 0.197 0.000 0.978 128 C N -0.773 118.672 119.300 0.242 0.000 2.480 128 C HA 0.610 5.070 4.460 -0.000 0.000 0.358 128 C C 2.277 177.408 174.990 0.235 0.000 1.309 128 C CA 0.141 59.362 59.018 0.338 0.000 2.465 128 C CB -0.552 27.391 27.740 0.339 0.000 2.379 128 C HN 0.708 nan 8.230 nan 0.000 0.642 129 A N 1.400 124.345 122.820 0.209 0.000 1.892 129 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 129 A C 2.412 180.060 177.584 0.107 0.000 1.188 129 A CA 3.045 55.165 52.037 0.138 0.000 0.631 129 A CB -1.513 17.553 19.000 0.110 0.000 0.822 129 A HN 1.664 nan 8.150 nan 0.000 0.447 130 A N -1.054 121.823 122.820 0.096 0.000 1.865 130 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 130 A C 2.359 179.976 177.584 0.054 0.000 1.191 130 A CA 1.791 53.859 52.037 0.051 0.000 0.623 130 A CB -1.456 17.549 19.000 0.009 0.000 0.826 130 A HN 0.629 nan 8.150 nan 0.000 0.444 131 C N -1.100 118.243 119.300 0.071 0.000 2.401 131 C HA -0.030 4.429 4.460 -0.000 0.000 0.276 131 C C 3.330 178.406 174.990 0.144 0.000 1.233 131 C CA 0.870 59.953 59.018 0.108 0.000 1.753 131 C CB -1.463 26.367 27.740 0.150 0.000 2.029 131 C HN 0.701 nan 8.230 nan 0.000 0.478 132 A N 0.670 123.572 122.820 0.138 0.000 1.873 132 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 132 A C 1.708 179.345 177.584 0.090 0.000 1.193 132 A CA 2.522 54.635 52.037 0.125 0.000 0.629 132 A CB -0.905 18.163 19.000 0.113 0.000 0.826 132 A HN 0.590 nan 8.150 nan 0.000 0.447 133 D N -1.087 119.355 120.400 0.069 0.000 2.123 133 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 133 D C 2.252 178.572 176.300 0.034 0.000 0.992 133 D CA 1.375 55.400 54.000 0.042 0.000 0.833 133 D CB -0.148 40.672 40.800 0.033 0.000 0.954 133 D HN 0.400 nan 8.370 nan 0.000 0.455 134 R N -0.037 120.495 120.500 0.053 0.000 2.091 134 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 134 R C 2.332 178.654 176.300 0.035 0.000 1.136 134 R CA 0.838 56.968 56.100 0.050 0.000 0.959 134 R CB -0.304 30.052 30.300 0.092 0.000 0.856 134 R HN 0.307 nan 8.270 nan 0.000 0.437 135 I N 0.444 121.074 120.570 0.099 0.000 2.315 135 I HA -0.252 3.917 4.170 -0.000 0.000 0.248 135 I C 2.182 178.278 176.117 -0.034 0.000 1.117 135 I CA 1.197 62.546 61.300 0.082 0.000 1.404 135 I CB -0.180 37.931 38.000 0.184 0.000 1.071 135 I HN 0.129 nan 8.210 nan 0.000 0.419 136 I N 0.645 121.207 120.570 -0.012 0.000 2.252 136 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 136 I C 2.391 178.468 176.117 -0.066 0.000 1.102 136 I CA 1.416 62.694 61.300 -0.036 0.000 1.385 136 I CB -0.345 37.649 38.000 -0.010 0.000 1.064 136 I HN 0.146 nan 8.210 nan 0.000 0.414 137 K N 0.045 120.407 120.400 -0.064 0.000 2.217 137 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 137 K C 2.034 178.556 176.600 -0.130 0.000 1.051 137 K CA 1.366 57.607 56.287 -0.077 0.000 0.952 137 K CB -0.082 32.386 32.500 -0.053 0.000 0.736 137 K HN 0.323 nan 8.250 nan 0.000 0.453 138 T N 1.693 116.127 114.554 -0.201 0.000 2.809 138 T HA 0.001 4.351 4.350 -0.000 0.000 0.260 138 T C 1.830 176.343 174.700 -0.311 0.000 1.039 138 T CA 0.701 62.602 62.100 -0.331 0.000 1.141 138 T CB -0.057 68.396 68.868 -0.692 0.000 0.869 138 T HN 0.085 nan 8.240 nan 0.000 0.437 139 L N 1.001 122.071 121.223 -0.255 0.000 2.191 139 L HA -0.055 4.284 4.340 -0.000 0.000 0.212 139 L C 2.751 179.519 176.870 -0.170 0.000 1.103 139 L CA 0.806 55.519 54.840 -0.213 0.000 0.769 139 L CB -0.445 41.525 42.059 -0.149 0.000 0.908 139 L HN 0.264 nan 8.230 nan 0.000 0.438 140 S N -0.719 114.898 115.700 -0.138 0.000 2.453 140 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 140 S C 1.924 176.460 174.600 -0.107 0.000 1.005 140 S CA 0.866 59.005 58.200 -0.103 0.000 0.949 140 S CB 0.071 63.225 63.200 -0.077 0.000 0.774 140 S HN 0.258 nan 8.310 nan 0.000 0.510 141 K N 1.039 121.358 120.400 -0.135 0.000 2.323 141 K HA 0.110 4.430 4.320 -0.000 0.000 0.197 141 K C 0.502 177.008 176.600 -0.156 0.000 1.043 141 K CA 0.520 56.735 56.287 -0.120 0.000 0.997 141 K CB -0.002 32.434 32.500 -0.108 0.000 0.807 141 K HN 0.486 nan 8.250 nan 0.000 0.497 142 T N 0.052 114.461 114.554 -0.243 0.000 2.977 142 T HA 0.370 4.720 4.350 -0.000 0.000 0.346 142 T C 0.663 175.211 174.700 -0.253 0.000 1.140 142 T CA -0.842 61.060 62.100 -0.330 0.000 1.040 142 T CB 1.358 69.792 68.868 -0.724 0.000 1.046 142 T HN -0.227 nan 8.240 nan 0.000 0.494 143 K N 2.304 122.614 120.400 -0.150 0.000 2.217 143 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 143 K C 1.373 177.928 176.600 -0.075 0.000 1.051 143 K CA 0.696 56.925 56.287 -0.098 0.000 0.952 143 K CB -0.125 32.340 32.500 -0.058 0.000 0.736 143 K HN 0.720 nan 8.250 nan 0.000 0.453 144 N N 1.255 119.915 118.700 -0.068 0.000 2.362 144 N HA -0.028 4.712 4.740 -0.000 0.000 0.211 144 N C -0.155 175.382 175.510 0.046 0.000 1.170 144 N CA -0.096 52.966 53.050 0.019 0.000 0.828 144 N CB -0.216 38.330 38.487 0.097 0.000 1.034 144 N HN 0.017 nan 8.380 nan 0.000 0.475 145 L N -0.080 121.089 121.223 -0.090 0.000 2.349 145 L HA 0.483 4.823 4.340 -0.000 0.000 0.278 145 L C -0.638 176.203 176.870 -0.048 0.000 0.996 145 L CA -0.763 54.023 54.840 -0.090 0.000 0.825 145 L CB 1.589 43.406 42.059 -0.403 0.000 1.243 145 L HN 0.061 nan 8.230 nan 0.000 0.412 146 R N 4.488 125.000 120.500 0.021 0.000 2.393 146 R HA 0.713 5.053 4.340 -0.000 0.000 0.310 146 R C -1.810 174.466 176.300 -0.040 0.000 0.968 146 R CA -0.779 55.311 56.100 -0.016 0.000 0.867 146 R CB 1.430 31.732 30.300 0.003 0.000 1.124 146 R HN 0.706 nan 8.270 nan 0.000 0.450 147 L N 5.282 126.439 121.223 -0.110 0.000 2.362 147 L HA 0.516 4.855 4.340 -0.000 0.000 0.275 147 L C -1.852 174.879 176.870 -0.231 0.000 0.998 147 L CA -0.834 53.871 54.840 -0.225 0.000 0.820 147 L CB 1.773 43.636 42.059 -0.327 0.000 1.270 147 L HN 0.632 nan 8.230 nan 0.000 0.415 148 L N 6.452 127.511 121.223 -0.273 0.000 2.372 148 L HA 0.637 4.976 4.340 -0.000 0.000 0.274 148 L C -1.423 175.289 176.870 -0.263 0.000 0.988 148 L CA -0.137 54.576 54.840 -0.211 0.000 0.833 148 L CB 1.293 43.262 42.059 -0.151 0.000 1.236 148 L HN 0.534 nan 8.230 nan 0.000 0.410 149 I N 6.353 126.809 120.570 -0.191 0.000 2.330 149 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 149 I C -0.684 175.395 176.117 -0.062 0.000 1.001 149 I CA -0.504 60.739 61.300 -0.094 0.000 1.193 149 I CB 1.340 39.349 38.000 0.014 0.000 1.345 149 I HN 0.463 nan 8.210 nan 0.000 0.461 150 L N 7.593 128.748 121.223 -0.113 0.000 2.265 150 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 150 L C -0.058 176.831 176.870 0.033 0.000 1.033 150 L CA -0.842 53.948 54.840 -0.083 0.000 0.814 150 L CB 1.454 43.381 42.059 -0.219 0.000 1.203 150 L HN 0.423 nan 8.230 nan 0.000 0.423 151 V N -0.029 119.926 119.914 0.068 0.000 2.630 151 V HA 0.646 4.766 4.120 -0.000 0.000 0.305 151 V C 0.929 177.094 176.094 0.118 0.000 1.046 151 V CA -0.208 62.155 62.300 0.104 0.000 0.934 151 V CB 1.496 33.370 31.823 0.084 0.000 1.003 151 V HN 0.746 nan 8.190 nan 0.000 0.451 152 G N 3.293 112.204 108.800 0.185 0.000 2.403 152 G HA2 0.118 4.077 3.960 -0.000 0.000 0.216 152 G HA3 0.118 4.077 3.960 -0.000 0.000 0.216 152 G C 0.656 175.660 174.900 0.175 0.000 1.154 152 G CA 0.798 46.080 45.100 0.303 0.000 0.784 152 G HN 1.138 nan 8.290 nan 0.000 0.538 153 R N -2.496 117.978 120.500 -0.043 0.000 2.762 153 R HA 0.603 4.943 4.340 -0.000 0.000 0.271 153 R C -1.813 174.247 176.300 -0.399 0.000 1.038 153 R CA -1.044 54.743 56.100 -0.523 0.000 0.906 153 R CB 0.366 30.251 30.300 -0.692 0.000 1.259 153 R HN -0.068 nan 8.270 nan 0.000 0.457 154 L N 0.981 121.818 121.223 -0.644 0.000 2.399 154 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 154 L C -0.613 176.430 176.870 0.288 0.000 1.114 154 L CA -0.302 54.563 54.840 0.042 0.000 0.804 154 L CB 0.874 43.119 42.059 0.310 0.000 1.146 154 L HN 0.575 nan 8.230 nan 0.000 0.451 155 F N 4.145 124.210 119.950 0.191 0.000 2.426 155 F HA 0.413 4.940 4.527 -0.000 0.000 0.348 155 F C 0.515 176.455 175.800 0.233 0.000 1.124 155 F CA -0.940 57.173 58.000 0.188 0.000 1.008 155 F CB 0.604 39.670 39.000 0.110 0.000 1.139 155 F HN 0.535 nan 8.300 nan 0.000 0.452 156 M N 6.992 126.362 119.600 -0.383 0.000 2.253 156 M HA -0.303 4.176 4.480 -0.000 0.000 0.199 156 M C 1.022 177.242 176.300 -0.134 0.000 0.342 156 M CA 0.917 55.974 55.300 -0.404 0.000 0.417 156 M CB -1.001 31.188 32.600 -0.685 0.000 1.338 156 M HN 0.905 nan 8.290 nan 0.000 0.920 157 W N 1.910 123.221 121.300 0.018 0.000 2.350 157 W HA -0.193 4.468 4.660 0.000 0.000 0.289 157 W C 1.522 178.064 176.519 0.038 0.000 1.215 157 W CA 1.824 59.213 57.345 0.072 0.000 1.236 157 W CB -1.110 28.450 29.460 0.167 0.000 1.130 157 W HN 0.623 nan 8.180 nan 0.000 0.541 158 E N 1.038 120.652 120.200 -0.976 0.000 2.204 158 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 158 E C 0.205 176.586 176.600 -0.366 0.000 0.989 158 E CA 0.913 56.763 56.400 -0.917 0.000 0.824 158 E CB -0.784 28.251 29.700 -1.108 0.000 0.756 158 E HN 0.185 nan 8.360 nan 0.000 0.477 159 E N 2.685 122.728 120.200 -0.262 0.000 2.376 159 E HA 0.042 4.391 4.350 -0.000 0.000 0.266 159 E C -1.447 175.113 176.600 -0.068 0.000 1.009 159 E CA -2.239 54.072 56.400 -0.147 0.000 0.902 159 E CB 0.840 30.459 29.700 -0.134 0.000 0.972 159 E HN 0.080 nan 8.360 nan 0.000 0.439 160 P HA -0.138 nan 4.420 nan 0.000 0.220 160 P C 0.612 177.915 177.300 0.006 0.000 1.148 160 P CA 1.042 64.134 63.100 -0.013 0.000 0.803 160 P CB 0.604 32.294 31.700 -0.016 0.000 0.782 161 E N -0.035 120.166 120.200 0.001 0.000 2.072 161 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 161 E C 2.173 178.797 176.600 0.041 0.000 0.985 161 E CA 0.878 57.290 56.400 0.020 0.000 0.801 161 E CB -0.868 28.843 29.700 0.018 0.000 0.750 161 E HN 0.182 nan 8.360 nan 0.000 0.452 162 I N 0.915 121.509 120.570 0.041 0.000 2.252 162 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 162 I C 2.115 178.288 176.117 0.094 0.000 1.102 162 I CA 1.390 62.738 61.300 0.079 0.000 1.385 162 I CB -1.099 36.943 38.000 0.070 0.000 1.064 162 I HN 0.232 nan 8.210 nan 0.000 0.414 163 Q N 0.441 120.289 119.800 0.080 0.000 2.124 163 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 163 Q C 2.401 178.442 176.000 0.069 0.000 0.977 163 Q CA 1.781 57.638 55.803 0.090 0.000 0.850 163 Q CB -0.143 28.645 28.738 0.083 0.000 0.901 163 Q HN 0.547 nan 8.270 nan 0.000 0.429 164 A N 0.903 123.755 122.820 0.053 0.000 1.930 164 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 164 A C 2.261 179.874 177.584 0.049 0.000 1.175 164 A CA 1.408 53.471 52.037 0.043 0.000 0.627 164 A CB -0.598 18.422 19.000 0.034 0.000 0.815 164 A HN 0.384 nan 8.150 nan 0.000 0.443 165 A N -0.204 122.653 122.820 0.062 0.000 1.930 165 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 165 A C 2.121 179.749 177.584 0.073 0.000 1.175 165 A CA 1.347 53.426 52.037 0.069 0.000 0.627 165 A CB -0.536 18.517 19.000 0.088 0.000 0.815 165 A HN 0.464 nan 8.150 nan 0.000 0.443 166 L N -0.802 120.471 121.223 0.083 0.000 2.093 166 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 166 L C 2.531 179.434 176.870 0.056 0.000 1.085 166 L CA 1.570 56.459 54.840 0.081 0.000 0.755 166 L CB -0.449 41.670 42.059 0.099 0.000 0.904 166 L HN 0.384 nan 8.230 nan 0.000 0.435 167 K N 0.401 120.830 120.400 0.049 0.000 2.001 167 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 167 K C 2.108 178.723 176.600 0.024 0.000 1.048 167 K CA 1.213 57.520 56.287 0.033 0.000 0.932 167 K CB -0.106 32.413 32.500 0.031 0.000 0.715 167 K HN 0.208 nan 8.250 nan 0.000 0.437 168 K N 0.759 121.175 120.400 0.026 0.000 2.152 168 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 168 K C 2.110 178.719 176.600 0.014 0.000 1.048 168 K CA 0.905 57.203 56.287 0.018 0.000 0.933 168 K CB -0.160 32.353 32.500 0.021 0.000 0.721 168 K HN 0.021 nan 8.250 nan 0.000 0.447 169 L N 1.895 123.133 121.223 0.025 0.000 2.027 169 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 169 L C 2.283 179.155 176.870 0.004 0.000 1.074 169 L CA 1.764 56.616 54.840 0.020 0.000 0.745 169 L CB -0.311 41.773 42.059 0.042 0.000 0.898 169 L HN 0.010 nan 8.230 nan 0.000 0.433 170 K N -0.376 120.029 120.400 0.009 0.000 2.148 170 K HA -0.188 4.131 4.320 -0.000 0.000 0.204 170 K C 1.766 178.362 176.600 -0.007 0.000 1.050 170 K CA 1.661 57.948 56.287 -0.001 0.000 0.942 170 K CB -0.086 32.418 32.500 0.006 0.000 0.724 170 K HN 0.510 nan 8.250 nan 0.000 0.446 171 E N -0.147 120.051 120.200 -0.004 0.000 2.274 171 E HA -0.105 4.244 4.350 -0.000 0.000 0.194 171 E C 1.587 178.178 176.600 -0.016 0.000 0.996 171 E CA 0.700 57.096 56.400 -0.008 0.000 0.840 171 E CB 0.050 29.748 29.700 -0.003 0.000 0.772 171 E HN 0.384 nan 8.360 nan 0.000 0.491 172 A N 0.337 123.146 122.820 -0.019 0.000 2.235 172 A HA 0.215 4.535 4.320 -0.000 0.000 0.208 172 A C 1.768 179.327 177.584 -0.041 0.000 1.172 172 A CA 0.906 52.925 52.037 -0.031 0.000 0.786 172 A CB -0.212 18.768 19.000 -0.034 0.000 0.804 172 A HN 0.344 nan 8.150 nan 0.000 0.479 173 G N -2.044 106.734 108.800 -0.036 0.000 2.176 173 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 173 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 173 G C 0.420 175.289 174.900 -0.051 0.000 0.986 173 G CA 0.095 45.170 45.100 -0.041 0.000 0.643 173 G HN 1.136 nan 8.290 nan 0.000 0.522 174 C N 2.180 121.447 119.300 -0.055 0.000 2.555 174 C HA 0.604 5.063 4.460 -0.000 0.000 0.385 174 C C 1.029 175.984 174.990 -0.058 0.000 1.296 174 C CA -0.602 58.372 59.018 -0.073 0.000 1.757 174 C CB -0.317 27.378 27.740 -0.075 0.000 2.445 174 C HN 0.427 nan 8.230 nan 0.000 0.571 175 K N 5.935 126.294 120.400 -0.069 0.000 2.276 175 K HA 0.448 4.768 4.320 -0.000 0.000 0.285 175 K C -0.979 175.590 176.600 -0.051 0.000 1.062 175 K CA -0.278 55.978 56.287 -0.051 0.000 0.918 175 K CB 0.491 32.960 32.500 -0.052 0.000 1.055 175 K HN 0.845 nan 8.250 nan 0.000 0.477 176 L N 5.201 126.410 121.223 -0.023 0.000 2.341 176 L HA 0.539 4.878 4.340 -0.000 0.000 0.278 176 L C -0.711 176.165 176.870 0.009 0.000 1.005 176 L CA -0.760 54.077 54.840 -0.005 0.000 0.818 176 L CB 1.162 43.234 42.059 0.022 0.000 1.259 176 L HN 0.699 nan 8.230 nan 0.000 0.418 177 R N 4.211 124.720 120.500 0.016 0.000 2.799 177 R HA 0.555 4.895 4.340 -0.000 0.000 0.270 177 R C -1.125 175.223 176.300 0.080 0.000 1.010 177 R CA -0.908 55.219 56.100 0.044 0.000 0.916 177 R CB 2.115 32.438 30.300 0.038 0.000 1.228 177 R HN 0.404 nan 8.270 nan 0.000 0.469 178 I N 1.931 122.587 120.570 0.144 0.000 2.472 178 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 178 I C 0.977 177.264 176.117 0.282 0.000 1.016 178 I CA -0.571 60.861 61.300 0.220 0.000 1.348 178 I CB 0.687 38.845 38.000 0.263 0.000 1.417 178 I HN 0.424 nan 8.210 nan 0.000 0.521 179 M N 6.037 125.747 119.600 0.182 0.000 2.217 179 M HA 0.121 4.600 4.480 -0.000 0.000 0.352 179 M C 0.387 176.693 176.300 0.011 0.000 1.376 179 M CA 0.037 55.325 55.300 -0.021 0.000 1.107 179 M CB 0.408 32.787 32.600 -0.368 0.000 1.723 179 M HN 0.507 nan 8.290 nan 0.000 0.461 180 K N 3.871 124.077 120.400 -0.323 0.000 2.132 180 K HA 0.540 4.859 4.320 -0.000 0.000 0.241 180 K C -2.547 173.896 176.600 -0.260 0.000 1.000 180 K CA -1.719 54.079 56.287 -0.815 0.000 0.911 180 K CB 0.240 31.960 32.500 -1.300 0.000 1.093 180 K HN 0.170 nan 8.250 nan 0.000 0.460 181 P HA -0.240 nan 4.420 nan 0.000 0.218 181 P C 0.880 178.136 177.300 -0.073 0.000 1.154 181 P CA 1.650 64.699 63.100 -0.085 0.000 0.872 181 P CB 0.086 31.692 31.700 -0.156 0.000 0.790 182 Q N -0.883 118.836 119.800 -0.136 0.000 2.170 182 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 182 Q C 1.850 177.788 176.000 -0.105 0.000 0.976 182 Q CA 1.461 57.198 55.803 -0.111 0.000 0.858 182 Q CB -0.850 27.828 28.738 -0.099 0.000 0.907 182 Q HN 0.358 nan 8.270 nan 0.000 0.433 183 D N -0.340 119.983 120.400 -0.130 0.000 2.097 183 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 183 D C 1.637 177.811 176.300 -0.210 0.000 0.984 183 D CA 1.004 54.936 54.000 -0.114 0.000 0.826 183 D CB -0.242 40.456 40.800 -0.171 0.000 0.973 183 D HN 0.233 nan 8.370 nan 0.000 0.460 184 F N 1.508 121.288 119.950 -0.284 0.000 2.095 184 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 184 F C 2.567 177.982 175.800 -0.642 0.000 1.104 184 F CA 1.180 58.854 58.000 -0.544 0.000 1.232 184 F CB -0.323 38.331 39.000 -0.576 0.000 0.987 184 F HN -0.041 nan 8.300 nan 0.000 0.475 185 E N -0.458 119.265 120.200 -0.795 0.000 2.085 185 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 185 E C 2.210 178.621 176.600 -0.315 0.000 0.994 185 E CA 1.427 57.122 56.400 -1.174 0.000 0.801 185 E CB -0.468 28.698 29.700 -0.891 0.000 0.743 185 E HN 0.504 nan 8.360 nan 0.000 0.453 186 Y N 1.050 121.203 120.300 -0.246 0.000 2.070 186 Y HA -0.266 4.283 4.550 -0.000 0.000 0.280 186 Y C 2.171 178.048 175.900 -0.039 0.000 1.148 186 Y CA 1.953 59.984 58.100 -0.116 0.000 1.125 186 Y CB -0.567 37.837 38.460 -0.093 0.000 0.975 186 Y HN -0.076 nan 8.280 nan 0.000 0.492 187 V N 0.291 120.179 119.914 -0.042 0.000 2.332 187 V HA -0.345 3.774 4.120 -0.000 0.000 0.248 187 V C 2.280 178.488 176.094 0.189 0.000 1.055 187 V CA 2.030 64.362 62.300 0.054 0.000 1.038 187 V CB -1.121 30.714 31.823 0.019 0.000 0.651 187 V HN 0.757 nan 8.190 nan 0.000 0.450 188 W N 1.035 122.382 121.300 0.078 0.000 2.355 188 W HA -0.198 4.462 4.660 -0.000 0.000 0.309 188 W C 2.285 178.751 176.519 -0.088 0.000 1.206 188 W CA 1.878 59.261 57.345 0.063 0.000 1.284 188 W CB -0.117 29.477 29.460 0.224 0.000 1.145 188 W HN 0.336 nan 8.180 nan 0.000 0.502 189 Q N -0.544 119.216 119.800 -0.065 0.000 2.435 189 Q HA -0.062 4.278 4.340 -0.000 0.000 0.207 189 Q C 1.444 177.247 176.000 -0.328 0.000 0.956 189 Q CA 0.714 56.394 55.803 -0.205 0.000 0.917 189 Q CB -0.059 28.640 28.738 -0.066 0.000 0.997 189 Q HN 0.345 nan 8.270 nan 0.000 0.497 190 N N -0.994 117.456 118.700 -0.417 0.000 2.397 190 N HA 0.104 4.844 4.740 -0.000 0.000 0.190 190 N C 0.664 175.792 175.510 -0.637 0.000 1.099 190 N CA 0.469 53.172 53.050 -0.578 0.000 0.876 190 N CB 0.439 38.379 38.487 -0.912 0.000 1.143 190 N HN 0.143 nan 8.380 nan 0.000 0.468 191 F N 0.778 120.503 119.950 -0.375 0.000 2.653 191 F HA 0.251 4.778 4.527 -0.000 0.000 0.288 191 F C 0.782 176.343 175.800 -0.399 0.000 1.121 191 F CA 0.028 57.844 58.000 -0.306 0.000 1.384 191 F CB 0.575 39.453 39.000 -0.205 0.000 1.115 191 F HN -0.316 nan 8.300 nan 0.000 0.599 192 V N 1.830 121.510 119.914 -0.390 0.000 2.385 192 V HA 0.070 4.190 4.120 -0.000 0.000 0.269 192 V C 0.212 175.950 176.094 -0.594 0.000 1.043 192 V CA -0.975 60.923 62.300 -0.671 0.000 0.906 192 V CB 0.897 31.958 31.823 -1.270 0.000 0.995 192 V HN 0.115 nan 8.190 nan 0.000 0.467 193 E N 5.346 125.287 120.200 -0.431 0.000 2.376 193 E HA 0.122 4.472 4.350 -0.000 0.000 0.266 193 E C -0.438 175.964 176.600 -0.329 0.000 1.009 193 E CA -0.333 55.877 56.400 -0.317 0.000 0.902 193 E CB 0.578 30.153 29.700 -0.209 0.000 0.972 193 E HN 0.637 nan 8.360 nan 0.000 0.439 194 Q N 3.212 122.852 119.800 -0.265 0.000 2.385 194 Q HA 0.281 4.621 4.340 -0.000 0.000 0.262 194 Q C -0.110 175.813 176.000 -0.128 0.000 1.050 194 Q CA -0.529 55.151 55.803 -0.205 0.000 0.903 194 Q CB 1.270 29.896 28.738 -0.187 0.000 1.325 194 Q HN 0.666 nan 8.270 nan 0.000 0.485 195 E N -0.019 120.130 120.200 -0.085 0.000 2.489 195 E HA 0.099 4.449 4.350 -0.000 0.000 0.208 195 E C 0.309 176.885 176.600 -0.041 0.000 0.814 195 E CA 0.561 56.926 56.400 -0.059 0.000 1.348 195 E CB 0.468 30.140 29.700 -0.046 0.000 1.334 195 E HN 0.670 nan 8.360 nan 0.000 0.672 202 F N 1.849 121.870 119.950 0.118 0.000 2.628 202 F HA 0.403 4.930 4.527 -0.000 0.000 0.362 202 F C 0.581 176.347 175.800 -0.057 0.000 1.148 202 F CA 1.341 59.345 58.000 0.007 0.000 1.352 202 F CB 0.564 39.595 39.000 0.052 0.000 1.081 202 F HN 0.616 nan 8.300 nan 0.000 0.605 203 Q N 6.849 125.962 119.800 -1.145 0.000 2.263 203 Q HA 0.329 4.669 4.340 -0.000 0.000 0.266 203 Q C -2.440 172.915 176.000 -1.076 0.000 1.002 203 Q CA -2.062 53.249 55.803 -0.820 0.000 0.790 203 Q CB 2.081 30.582 28.738 -0.395 0.000 1.272 203 Q HN 0.419 nan 8.270 nan 0.000 0.435 204 P HA 0.139 nan 4.420 nan 0.000 0.274 204 P C -1.111 175.932 177.300 -0.429 0.000 1.260 204 P CA -0.029 62.608 63.100 -0.771 0.000 0.793 204 P CB 0.585 31.976 31.700 -0.515 0.000 1.048 205 W N -1.548 119.589 121.300 -0.271 0.000 3.055 205 W HA 0.422 5.082 4.660 -0.000 0.000 0.340 205 W C 1.142 177.575 176.519 -0.143 0.000 1.180 205 W CA -0.771 56.451 57.345 -0.206 0.000 1.077 205 W CB -0.683 28.650 29.460 -0.212 0.000 1.479 205 W HN 0.336 nan 8.180 nan 0.000 0.593 206 E N 1.278 121.611 120.200 0.222 0.000 2.520 206 E HA -0.344 4.006 4.350 -0.000 0.000 0.248 206 E C 0.117 176.753 176.600 0.061 0.000 0.958 206 E CA 2.627 59.100 56.400 0.122 0.000 1.105 206 E CB -1.404 28.380 29.700 0.140 0.000 1.086 206 E HN 0.700 nan 8.360 nan 0.000 0.523 207 D N -0.137 120.334 120.400 0.118 0.000 3.018 207 D HA 0.302 4.942 4.640 -0.000 0.000 0.331 207 D C 0.905 177.220 176.300 0.024 0.000 1.334 207 D CA -0.191 53.840 54.000 0.052 0.000 0.900 207 D CB -0.141 40.700 40.800 0.068 0.000 1.059 207 D HN 0.268 nan 8.370 nan 0.000 0.498 208 I N -0.394 120.039 120.570 -0.229 0.000 2.394 208 I HA -0.257 3.912 4.170 -0.000 0.000 0.251 208 I C 1.794 177.837 176.117 -0.123 0.000 1.136 208 I CA 1.340 62.381 61.300 -0.432 0.000 1.425 208 I CB 0.420 37.726 38.000 -1.156 0.000 1.079 208 I HN 0.121 nan 8.210 nan 0.000 0.425 209 Q N 0.815 120.577 119.800 -0.062 0.000 2.163 209 Q HA -0.154 4.185 4.340 -0.000 0.000 0.198 209 Q C 1.961 178.071 176.000 0.183 0.000 0.954 209 Q CA 1.440 57.293 55.803 0.084 0.000 0.851 209 Q CB -0.027 28.730 28.738 0.031 0.000 0.928 209 Q HN 0.533 nan 8.270 nan 0.000 0.459 210 E N 0.070 120.336 120.200 0.111 0.000 2.107 210 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 210 E C 1.440 178.135 176.600 0.157 0.000 0.982 210 E CA 0.885 57.350 56.400 0.108 0.000 0.809 210 E CB -0.518 29.215 29.700 0.056 0.000 0.756 210 E HN 0.368 nan 8.360 nan 0.000 0.459 211 N N 1.081 119.901 118.700 0.201 0.000 2.120 211 N HA -0.128 4.611 4.740 -0.000 0.000 0.188 211 N C 1.615 177.382 175.510 0.429 0.000 1.024 211 N CA 0.904 54.137 53.050 0.305 0.000 0.852 211 N CB -0.687 37.999 38.487 0.333 0.000 1.003 211 N HN 0.180 nan 8.380 nan 0.000 0.424 212 F N 1.953 122.045 119.950 0.237 0.000 2.026 212 F HA -0.109 4.418 4.527 -0.000 0.000 0.296 212 F C 2.054 177.956 175.800 0.170 0.000 1.133 212 F CA 1.287 59.420 58.000 0.221 0.000 1.188 212 F CB -0.794 38.300 39.000 0.157 0.000 0.968 212 F HN -0.064 nan 8.300 nan 0.000 0.476 213 L N -0.888 120.184 121.223 -0.251 0.000 2.081 213 L HA -0.273 4.066 4.340 -0.000 0.000 0.212 213 L C 2.474 179.193 176.870 -0.252 0.000 1.080 213 L CA 1.890 56.486 54.840 -0.407 0.000 0.754 213 L CB -1.089 40.895 42.059 -0.125 0.000 0.893 213 L HN 0.355 nan 8.230 nan 0.000 0.433 214 Y N -0.223 119.949 120.300 -0.213 0.000 2.070 214 Y HA -0.332 4.218 4.550 -0.001 0.000 0.280 214 Y C 2.397 178.051 175.900 -0.409 0.000 1.148 214 Y CA 1.758 59.678 58.100 -0.300 0.000 1.125 214 Y CB -0.557 37.707 38.460 -0.327 0.000 0.975 214 Y HN 0.025 nan 8.280 nan 0.000 0.492 215 Y N 0.399 120.612 120.300 -0.144 0.000 2.439 215 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 215 Y C 2.563 178.277 175.900 -0.310 0.000 1.130 215 Y CA 1.379 59.321 58.100 -0.262 0.000 1.254 215 Y CB -0.248 38.201 38.460 -0.019 0.000 1.000 215 Y HN 0.324 nan 8.280 nan 0.000 0.554 216 E N 0.705 120.764 120.200 -0.235 0.000 2.107 216 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 216 E C 2.213 178.652 176.600 -0.269 0.000 0.982 216 E CA 1.038 57.272 56.400 -0.277 0.000 0.809 216 E CB -0.041 29.339 29.700 -0.532 0.000 0.756 216 E HN 0.535 nan 8.360 nan 0.000 0.459 217 E N 0.725 120.713 120.200 -0.353 0.000 2.031 217 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 217 E C 1.852 178.242 176.600 -0.349 0.000 0.994 217 E CA 1.031 57.232 56.400 -0.332 0.000 0.800 217 E CB 0.047 29.522 29.700 -0.374 0.000 0.752 217 E HN 0.059 nan 8.360 nan 0.000 0.447 218 K N 0.713 120.790 120.400 -0.539 0.000 2.057 218 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 218 K C 2.319 178.764 176.600 -0.258 0.000 1.049 218 K CA 0.738 56.696 56.287 -0.549 0.000 0.931 218 K CB -0.720 31.126 32.500 -1.090 0.000 0.714 218 K HN 0.222 nan 8.250 nan 0.000 0.440 219 L N 0.977 122.089 121.223 -0.185 0.000 2.141 219 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 219 L C 2.105 178.945 176.870 -0.050 0.000 1.094 219 L CA 1.669 56.475 54.840 -0.056 0.000 0.763 219 L CB -0.557 41.493 42.059 -0.014 0.000 0.908 219 L HN 0.127 nan 8.230 nan 0.000 0.437 220 A N -1.061 121.706 122.820 -0.089 0.000 1.929 220 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 220 A C 1.988 179.541 177.584 -0.051 0.000 1.176 220 A CA 1.488 53.485 52.037 -0.066 0.000 0.628 220 A CB -0.661 18.288 19.000 -0.085 0.000 0.816 220 A HN 0.465 nan 8.150 nan 0.000 0.444 221 D N -0.092 120.266 120.400 -0.069 0.000 2.097 221 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 221 D C 1.835 178.135 176.300 -0.001 0.000 0.989 221 D CA 1.386 55.362 54.000 -0.039 0.000 0.827 221 D CB -0.302 40.469 40.800 -0.048 0.000 0.966 221 D HN 0.513 nan 8.370 nan 0.000 0.456 222 I N -0.099 120.482 120.570 0.018 0.000 2.286 222 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 222 I C 1.558 177.695 176.117 0.033 0.000 1.104 222 I CA 0.884 62.213 61.300 0.049 0.000 1.397 222 I CB 0.111 38.167 38.000 0.094 0.000 1.072 222 I HN -0.091 nan 8.210 nan 0.000 0.417 223 L N 0.953 122.188 121.223 0.021 0.000 2.465 223 L HA 0.088 4.427 4.340 -0.000 0.000 0.224 223 L C 0.704 177.578 176.870 0.006 0.000 1.145 223 L CA 1.240 56.089 54.840 0.016 0.000 0.834 223 L CB -0.671 41.395 42.059 0.011 0.000 0.944 223 L HN 0.232 nan 8.230 nan 0.000 0.451 224 K N 0.000 120.401 120.400 0.001 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 224 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 224 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543