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 3e5q_1_A DATA FIRST_RESID 18 DATA SEQUENCE NFFPIEKLRN YTQMGLIRDF AKGSAVIMPG EEITSMIFLV EGKIKLDIIF DATA SEQUENCE EDGSEKLLYY AGGNSLIGKL YPTGNNIYAT AMEPTRTCWF SEKSLRTVFR DATA SEQUENCE TDEDMIFEIF KNYLTKVAYY ARQVXXXXXX XPTIRILRLF YELCSSQGKR DATA SEQUENCE VGDTYEITMP LSQKSIGEIT GVHHVTVSRV LACLKRENIL DKKKNKIIVY DATA SEQUENCE NLGELKHLS 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 174.860 175.510 -1.083 0.000 1.280 18 N CA 0.000 52.410 53.050 -1.066 0.000 0.885 18 N CB 0.000 37.598 38.487 -1.482 0.000 1.341 19 F N 0.542 120.254 119.950 -0.396 0.000 2.757 19 F HA 0.404 4.868 4.527 -0.105 0.000 0.292 19 F C 0.601 176.379 175.800 -0.036 0.000 1.204 19 F CA -1.091 56.819 58.000 -0.149 0.000 1.417 19 F CB -1.043 37.946 39.000 -0.019 0.000 1.001 19 F HN 0.502 nan 8.300 nan 0.000 0.508 20 F N 1.201 121.197 119.950 0.077 0.000 2.455 20 F HA -0.242 4.251 4.527 -0.056 0.000 0.162 20 F C -1.711 174.181 175.800 0.153 0.000 1.075 20 F CA -0.976 57.058 58.000 0.057 0.000 0.794 20 F CB -1.520 37.489 39.000 0.015 0.000 0.629 20 F HN 0.067 nan 8.300 nan 0.000 0.825 21 P HA 0.268 nan 4.420 nan 0.000 0.277 21 P C -0.085 177.390 177.300 0.292 0.000 1.240 21 P CA -0.259 63.013 63.100 0.287 0.000 0.798 21 P CB 2.231 34.060 31.700 0.216 0.000 0.979 22 I N 0.479 121.263 120.570 0.358 0.000 2.862 22 I HA 0.191 4.305 4.170 -0.094 0.000 0.285 22 I C 0.627 176.914 176.117 0.283 0.000 1.339 22 I CA -0.564 60.905 61.300 0.282 0.000 1.002 22 I CB 0.505 38.654 38.000 0.248 0.000 1.618 22 I HN 0.065 nan 8.210 nan 0.000 0.593 23 E N 3.200 123.552 120.200 0.253 0.000 2.171 23 E HA -0.236 4.058 4.350 -0.094 0.000 0.197 23 E C 2.306 179.009 176.600 0.172 0.000 0.997 23 E CA 2.365 58.917 56.400 0.252 0.000 0.810 23 E CB -0.006 29.801 29.700 0.178 0.000 0.738 23 E HN 0.767 nan 8.360 nan 0.000 0.467 24 K N 0.896 121.365 120.400 0.115 0.000 2.044 24 K HA -0.141 4.122 4.320 -0.094 0.000 0.210 24 K C 1.991 178.629 176.600 0.063 0.000 1.049 24 K CA 1.747 58.093 56.287 0.098 0.000 0.927 24 K CB -1.424 31.135 32.500 0.099 0.000 0.713 24 K HN 0.207 nan 8.250 nan 0.000 0.443 25 L N 0.221 121.369 121.223 -0.125 0.000 2.357 25 L HA -0.260 4.023 4.340 -0.094 0.000 0.220 25 L C 2.827 179.503 176.870 -0.323 0.000 1.123 25 L CA 1.133 55.724 54.840 -0.415 0.000 0.782 25 L CB -0.188 41.237 42.059 -1.056 0.000 0.910 25 L HN 0.434 nan 8.230 nan 0.000 0.442 26 R N -0.505 119.965 120.500 -0.050 0.000 2.115 26 R HA -0.127 4.157 4.340 -0.094 0.000 0.230 26 R C 1.762 178.124 176.300 0.103 0.000 1.111 26 R CA 1.349 57.553 56.100 0.174 0.000 0.976 26 R CB -0.391 30.064 30.300 0.259 0.000 0.870 26 R HN 0.568 nan 8.270 nan 0.000 0.445 27 N N -0.270 118.454 118.700 0.040 0.000 2.443 27 N HA -0.161 4.522 4.740 -0.094 0.000 0.184 27 N C 0.044 175.352 175.510 -0.337 0.000 1.037 27 N CA 0.828 53.774 53.050 -0.173 0.000 0.896 27 N CB 0.113 38.407 38.487 -0.322 0.000 0.959 27 N HN 0.271 nan 8.380 nan 0.000 0.442 28 Y N -1.372 118.928 120.300 -0.000 0.000 2.706 28 Y HA 0.150 4.646 4.550 -0.090 0.000 0.255 28 Y C 1.804 177.807 175.900 0.171 0.000 1.163 28 Y CA -0.494 57.630 58.100 0.040 0.000 1.174 28 Y CB -0.546 37.890 38.460 -0.040 0.000 1.200 28 Y HN -0.002 nan 8.280 nan 0.000 0.544 29 T N -2.490 112.245 114.554 0.302 0.000 2.969 29 T HA -0.242 4.051 4.350 -0.094 0.000 0.271 29 T C 1.234 176.034 174.700 0.167 0.000 1.127 29 T CA 1.657 63.927 62.100 0.283 0.000 1.102 29 T CB 0.055 69.055 68.868 0.221 0.000 0.855 29 T HN 0.273 nan 8.240 nan 0.000 0.536 30 Q N 0.426 120.317 119.800 0.151 0.000 2.269 30 Q HA 0.310 4.594 4.340 -0.094 0.000 0.201 30 Q C 2.280 178.340 176.000 0.102 0.000 0.946 30 Q CA 0.787 56.644 55.803 0.090 0.000 0.877 30 Q CB -0.402 28.371 28.738 0.059 0.000 0.963 30 Q HN 0.497 nan 8.270 nan 0.000 0.472 31 M N 0.203 119.910 119.600 0.178 0.000 2.476 31 M HA 0.099 4.523 4.480 -0.094 0.000 0.262 31 M C 1.065 177.469 176.300 0.174 0.000 1.079 31 M CA 0.824 56.233 55.300 0.181 0.000 1.104 31 M CB -0.725 32.009 32.600 0.223 0.000 1.409 31 M HN 0.199 nan 8.290 nan 0.000 0.467 32 G N 0.656 109.527 108.800 0.118 0.000 2.509 32 G HA2 0.543 4.447 3.960 -0.094 0.000 0.269 32 G HA3 0.543 4.447 3.960 -0.094 0.000 0.269 32 G C -1.029 173.788 174.900 -0.139 0.000 1.416 32 G CA -0.560 44.403 45.100 -0.228 0.000 1.052 32 G HN 0.248 nan 8.290 nan 0.000 0.542 33 L N 0.294 121.405 121.223 -0.187 0.000 2.406 33 L HA 0.404 4.688 4.340 -0.094 0.000 0.270 33 L C -0.700 176.100 176.870 -0.117 0.000 0.982 33 L CA -0.638 54.131 54.840 -0.117 0.000 0.843 33 L CB 1.648 43.657 42.059 -0.083 0.000 1.225 33 L HN 0.252 nan 8.230 nan 0.000 0.412 34 I N 4.442 124.951 120.570 -0.103 0.000 2.352 34 I HA 0.319 4.433 4.170 -0.094 0.000 0.290 34 I C 0.055 176.076 176.117 -0.160 0.000 1.036 34 I CA -0.187 61.069 61.300 -0.073 0.000 1.336 34 I CB 0.703 38.679 38.000 -0.040 0.000 1.407 34 I HN 0.574 nan 8.210 nan 0.000 0.497 35 R N 4.410 124.810 120.500 -0.166 0.000 2.388 35 R HA 0.398 4.681 4.340 -0.094 0.000 0.314 35 R C -1.130 175.083 176.300 -0.145 0.000 0.959 35 R CA -0.863 55.050 56.100 -0.313 0.000 0.851 35 R CB 1.852 31.787 30.300 -0.609 0.000 1.168 35 R HN 0.495 nan 8.270 nan 0.000 0.472 36 D N 1.469 121.690 120.400 -0.297 0.000 2.253 36 D HA 0.337 4.920 4.640 -0.094 0.000 0.249 36 D C -0.846 175.199 176.300 -0.425 0.000 1.049 36 D CA 0.272 54.166 54.000 -0.177 0.000 0.929 36 D CB 0.885 41.613 40.800 -0.119 0.000 1.176 36 D HN 0.287 nan 8.370 nan 0.000 0.437 37 F N 0.923 120.845 119.950 -0.046 0.000 3.090 37 F HA 0.426 4.901 4.527 -0.087 0.000 0.381 37 F C 0.180 175.961 175.800 -0.032 0.000 1.231 37 F CA -0.912 57.065 58.000 -0.040 0.000 1.177 37 F CB 0.962 39.950 39.000 -0.021 0.000 1.598 37 F HN 0.329 nan 8.300 nan 0.000 0.589 38 A N 3.085 125.953 122.820 0.080 0.000 2.448 38 A HA 0.263 4.527 4.320 -0.094 0.000 0.239 38 A C 0.495 178.123 177.584 0.074 0.000 1.080 38 A CA -0.442 51.627 52.037 0.054 0.000 0.779 38 A CB 0.341 19.349 19.000 0.013 0.000 1.026 38 A HN 0.733 nan 8.150 nan 0.000 0.499 39 K N 0.301 120.731 120.400 0.050 0.000 2.591 39 K HA 0.185 4.449 4.320 -0.094 0.000 0.280 39 K C 1.219 177.847 176.600 0.047 0.000 0.964 39 K CA 1.257 57.571 56.287 0.045 0.000 1.014 39 K CB -0.212 32.307 32.500 0.033 0.000 0.877 39 K HN 1.831 nan 8.250 nan 0.000 0.502 40 G N 1.408 110.236 108.800 0.046 0.000 2.205 40 G HA2 -0.286 3.618 3.960 -0.094 0.000 0.261 40 G HA3 -0.286 3.618 3.960 -0.094 0.000 0.261 40 G C 0.104 175.032 174.900 0.046 0.000 0.980 40 G CA 0.452 45.581 45.100 0.050 0.000 0.632 40 G HN 0.683 nan 8.290 nan 0.000 0.533 41 S N 0.641 116.372 115.700 0.051 0.000 2.499 41 S HA 0.662 5.075 4.470 -0.094 0.000 0.279 41 S C 0.738 175.352 174.600 0.023 0.000 1.219 41 S CA 0.473 58.717 58.200 0.074 0.000 1.062 41 S CB 0.950 64.243 63.200 0.155 0.000 0.978 41 S HN 1.598 nan 8.310 nan 0.000 0.489 42 A N 4.859 127.665 122.820 -0.024 0.000 2.489 42 A HA 0.225 4.489 4.320 -0.094 0.000 0.289 42 A C 1.203 178.727 177.584 -0.101 0.000 1.216 42 A CA -0.282 51.643 52.037 -0.186 0.000 0.883 42 A CB -0.302 18.558 19.000 -0.233 0.000 1.110 42 A HN 0.793 nan 8.150 nan 0.000 0.523 43 V N 3.424 123.141 119.914 -0.328 0.000 2.453 43 V HA -0.088 3.976 4.120 -0.094 0.000 0.247 43 V C 0.786 176.717 176.094 -0.270 0.000 1.048 43 V CA 1.559 63.481 62.300 -0.631 0.000 1.049 43 V CB -0.307 31.037 31.823 -0.798 0.000 0.672 43 V HN 0.741 nan 8.190 nan 0.000 0.457 44 I N 0.005 120.409 120.570 -0.277 0.000 2.420 44 I HA 0.290 4.403 4.170 -0.094 0.000 0.282 44 I C 0.025 176.026 176.117 -0.193 0.000 1.019 44 I CA -0.105 61.091 61.300 -0.174 0.000 1.130 44 I CB 1.419 39.319 38.000 -0.167 0.000 1.262 44 I HN 0.080 nan 8.210 nan 0.000 0.454 45 M N 6.998 126.555 119.600 -0.072 0.000 2.219 45 M HA 0.208 4.632 4.480 -0.094 0.000 0.307 45 M C -2.236 174.086 176.300 0.036 0.000 1.116 45 M CA -1.048 54.234 55.300 -0.029 0.000 1.181 45 M CB 0.320 32.938 32.600 0.030 0.000 1.410 45 M HN 0.197 nan 8.290 nan 0.000 0.454 46 P HA 0.165 nan 4.420 nan 0.000 0.287 46 P C 0.357 177.698 177.300 0.067 0.000 1.281 46 P CA 0.137 63.316 63.100 0.132 0.000 0.781 46 P CB 0.697 32.510 31.700 0.189 0.000 0.903 47 G N 1.910 110.735 108.800 0.043 0.000 2.212 47 G HA2 -0.283 3.620 3.960 -0.094 0.000 0.267 47 G HA3 -0.283 3.620 3.960 -0.094 0.000 0.267 47 G C 0.174 175.096 174.900 0.036 0.000 1.002 47 G CA 0.281 45.401 45.100 0.034 0.000 0.729 47 G HN 0.761 nan 8.290 nan 0.000 0.517 48 E N 0.508 120.732 120.200 0.039 0.000 2.301 48 E HA 0.389 4.683 4.350 -0.094 0.000 0.275 48 E C 0.050 176.674 176.600 0.039 0.000 1.030 48 E CA -0.492 55.934 56.400 0.044 0.000 0.852 48 E CB 0.574 30.307 29.700 0.055 0.000 1.060 48 E HN 0.457 nan 8.360 nan 0.000 0.401 49 E N 5.114 125.340 120.200 0.044 0.000 2.146 49 E HA 0.207 4.501 4.350 -0.094 0.000 0.282 49 E C -0.833 175.788 176.600 0.035 0.000 0.989 49 E CA -0.755 55.665 56.400 0.033 0.000 0.799 49 E CB 0.640 30.358 29.700 0.031 0.000 1.088 49 E HN 0.327 nan 8.360 nan 0.000 0.397 50 I N 4.705 125.277 120.570 0.002 0.000 2.321 50 I HA 0.154 4.268 4.170 -0.094 0.000 0.291 50 I C 0.096 176.177 176.117 -0.060 0.000 0.998 50 I CA -0.807 60.471 61.300 -0.036 0.000 1.227 50 I CB 1.094 39.022 38.000 -0.121 0.000 1.368 50 I HN 0.551 nan 8.210 nan 0.000 0.466 51 T N 1.020 115.542 114.554 -0.053 0.000 3.514 51 T HA 0.552 4.846 4.350 -0.094 0.000 0.259 51 T C 0.063 174.710 174.700 -0.089 0.000 1.466 51 T CA -0.614 61.421 62.100 -0.108 0.000 1.562 51 T CB 0.043 68.841 68.868 -0.117 0.000 0.924 51 T HN 0.389 nan 8.240 nan 0.000 0.678 52 S N 1.923 117.548 115.700 -0.125 0.000 2.570 52 S HA 0.408 4.822 4.470 -0.094 0.000 0.286 52 S C -0.616 173.881 174.600 -0.172 0.000 1.143 52 S CA -0.835 57.307 58.200 -0.098 0.000 0.921 52 S CB 0.825 64.001 63.200 -0.041 0.000 1.108 52 S HN 0.426 nan 8.310 nan 0.000 0.456 53 M N 3.032 122.603 119.600 -0.048 0.000 2.286 53 M HA 0.127 4.550 4.480 -0.094 0.000 0.365 53 M C -0.405 175.824 176.300 -0.119 0.000 1.443 53 M CA 0.383 55.675 55.300 -0.013 0.000 0.951 53 M CB -1.085 31.589 32.600 0.124 0.000 1.961 53 M HN 0.480 nan 8.290 nan 0.000 0.468 54 I N 4.512 124.936 120.570 -0.243 0.000 2.353 54 I HA 0.269 4.382 4.170 -0.094 0.000 0.293 54 I C -0.560 175.594 176.117 0.062 0.000 0.992 54 I CA -0.086 61.002 61.300 -0.354 0.000 1.268 54 I CB 0.744 38.434 38.000 -0.518 0.000 1.387 54 I HN 0.455 nan 8.210 nan 0.000 0.478 55 F N 7.578 127.557 119.950 0.048 0.000 2.375 55 F HA 0.501 4.962 4.527 -0.109 0.000 0.361 55 F C -0.714 175.157 175.800 0.118 0.000 1.117 55 F CA -0.885 57.208 58.000 0.154 0.000 1.037 55 F CB 0.903 40.108 39.000 0.342 0.000 1.192 55 F HN 0.192 nan 8.300 nan 0.000 0.452 56 L N 7.557 128.451 121.223 -0.549 0.000 2.462 56 L HA 0.144 4.428 4.340 -0.094 0.000 0.283 56 L C 1.016 177.511 176.870 -0.624 0.000 1.166 56 L CA 0.214 54.789 54.840 -0.441 0.000 0.964 56 L CB 0.874 42.747 42.059 -0.310 0.000 1.294 56 L HN 0.706 nan 8.230 nan 0.000 0.449 57 V N 1.731 121.409 119.914 -0.393 0.000 3.573 57 V HA 0.096 4.160 4.120 -0.094 0.000 0.270 57 V C 0.241 176.278 176.094 -0.096 0.000 1.221 57 V CA 0.756 62.938 62.300 -0.198 0.000 1.163 57 V CB -0.064 31.800 31.823 0.068 0.000 0.847 57 V HN 0.745 nan 8.190 nan 0.000 0.468 58 E N -1.807 118.329 120.200 -0.106 0.000 2.552 58 E HA 0.522 4.815 4.350 -0.094 0.000 0.297 58 E C -0.212 176.340 176.600 -0.080 0.000 1.038 58 E CA -0.237 56.116 56.400 -0.077 0.000 0.856 58 E CB 0.813 30.494 29.700 -0.032 0.000 1.222 58 E HN 1.350 nan 8.360 nan 0.000 0.422 59 G N 1.668 110.409 108.800 -0.099 0.000 2.342 59 G HA2 0.186 4.090 3.960 -0.094 0.000 0.220 59 G HA3 0.186 4.090 3.960 -0.094 0.000 0.220 59 G C -1.001 173.815 174.900 -0.139 0.000 1.243 59 G CA -0.213 44.834 45.100 -0.087 0.000 1.083 59 G HN 0.667 nan 8.290 nan 0.000 0.500 60 K N -0.340 119.999 120.400 -0.102 0.000 2.592 60 K HA 0.543 4.807 4.320 -0.094 0.000 0.265 60 K C -1.133 175.458 176.600 -0.016 0.000 1.006 60 K CA -0.587 55.646 56.287 -0.090 0.000 0.907 60 K CB 0.889 33.357 32.500 -0.054 0.000 1.309 60 K HN 0.622 nan 8.250 nan 0.000 0.452 61 I N 2.639 123.203 120.570 -0.009 0.000 2.474 61 I HA 0.427 4.541 4.170 -0.094 0.000 0.294 61 I C 0.027 176.134 176.117 -0.017 0.000 1.005 61 I CA -1.034 60.244 61.300 -0.036 0.000 1.113 61 I CB 1.769 39.686 38.000 -0.138 0.000 1.289 61 I HN 0.563 nan 8.210 nan 0.000 0.436 62 K N 6.369 126.719 120.400 -0.082 0.000 2.248 62 K HA 0.629 4.893 4.320 -0.094 0.000 0.281 62 K C -0.979 175.438 176.600 -0.305 0.000 1.054 62 K CA -0.449 55.599 56.287 -0.399 0.000 0.903 62 K CB 0.583 32.950 32.500 -0.221 0.000 1.077 62 K HN 0.462 nan 8.250 nan 0.000 0.474 63 L N 2.667 123.653 121.223 -0.394 0.000 2.312 63 L HA 0.439 4.723 4.340 -0.094 0.000 0.281 63 L C -0.045 176.704 176.870 -0.202 0.000 1.070 63 L CA -0.366 54.291 54.840 -0.305 0.000 0.805 63 L CB 1.687 43.457 42.059 -0.483 0.000 1.174 63 L HN 0.714 nan 8.230 nan 0.000 0.434 64 D N 1.560 121.909 120.400 -0.085 0.000 2.374 64 D HA 0.576 5.159 4.640 -0.094 0.000 0.239 64 D C -0.583 175.660 176.300 -0.095 0.000 0.991 64 D CA -0.385 53.577 54.000 -0.063 0.000 0.960 64 D CB 2.548 43.337 40.800 -0.020 0.000 1.284 64 D HN 0.372 nan 8.370 nan 0.000 0.512 65 I N -0.212 120.248 120.570 -0.183 0.000 3.217 65 I HA 0.587 4.700 4.170 -0.094 0.000 0.308 65 I C -1.230 174.625 176.117 -0.436 0.000 1.091 65 I CA -0.834 60.284 61.300 -0.303 0.000 1.013 65 I CB 1.507 39.292 38.000 -0.359 0.000 1.250 65 I HN 0.209 nan 8.210 nan 0.000 0.496 66 I N 2.521 122.804 120.570 -0.477 0.000 2.569 66 I HA 0.347 4.461 4.170 -0.094 0.000 0.290 66 I C -1.027 174.804 176.117 -0.475 0.000 1.088 66 I CA 0.020 61.060 61.300 -0.434 0.000 1.047 66 I CB 1.869 39.759 38.000 -0.184 0.000 1.237 66 I HN 0.310 nan 8.210 nan 0.000 0.421 67 F N 3.273 123.229 119.950 0.010 0.000 2.370 67 F HA 0.285 4.754 4.527 -0.097 0.000 0.324 67 F C 1.370 177.193 175.800 0.039 0.000 1.116 67 F CA -0.451 57.565 58.000 0.026 0.000 1.123 67 F CB 0.681 39.696 39.000 0.026 0.000 1.238 67 F HN 0.449 nan 8.300 nan 0.000 0.536 68 E N 0.136 120.476 120.200 0.232 0.000 2.527 68 E HA -0.113 4.180 4.350 -0.094 0.000 0.204 68 E C -0.448 176.220 176.600 0.112 0.000 1.132 68 E CA 0.611 57.095 56.400 0.139 0.000 0.905 68 E CB -0.689 29.099 29.700 0.147 0.000 0.875 68 E HN 0.511 nan 8.360 nan 0.000 0.548 69 D N -2.228 118.251 120.400 0.131 0.000 2.895 69 D HA 0.221 4.805 4.640 -0.094 0.000 0.350 69 D C 0.654 177.002 176.300 0.080 0.000 1.389 69 D CA -0.306 53.748 54.000 0.091 0.000 0.812 69 D CB 0.355 41.212 40.800 0.095 0.000 1.164 69 D HN -0.012 nan 8.370 nan 0.000 0.455 70 G N 0.453 109.286 108.800 0.054 0.000 2.468 70 G HA2 -0.329 3.574 3.960 -0.094 0.000 0.311 70 G HA3 -0.329 3.574 3.960 -0.094 0.000 0.311 70 G C 0.272 175.188 174.900 0.027 0.000 0.942 70 G CA 0.695 45.806 45.100 0.019 0.000 0.893 70 G HN 0.437 nan 8.290 nan 0.000 0.513 71 S N -0.793 114.962 115.700 0.091 0.000 2.585 71 S HA 0.569 4.982 4.470 -0.094 0.000 0.277 71 S C 0.164 174.779 174.600 0.025 0.000 1.241 71 S CA -0.454 57.831 58.200 0.141 0.000 1.041 71 S CB 2.130 65.529 63.200 0.333 0.000 0.987 71 S HN 0.614 nan 8.310 nan 0.000 0.512 72 E N 0.579 120.788 120.200 0.015 0.000 2.312 72 E HA 0.721 5.014 4.350 -0.094 0.000 0.267 72 E C -0.810 175.803 176.600 0.021 0.000 0.894 72 E CA -0.670 55.680 56.400 -0.083 0.000 0.773 72 E CB 1.148 30.771 29.700 -0.129 0.000 1.241 72 E HN 0.642 nan 8.360 nan 0.000 0.432 73 K N 2.169 122.561 120.400 -0.014 0.000 2.639 73 K HA 0.345 4.609 4.320 -0.094 0.000 0.279 73 K C -1.788 174.827 176.600 0.026 0.000 0.976 73 K CA -0.299 56.036 56.287 0.079 0.000 0.861 73 K CB 0.475 33.127 32.500 0.253 0.000 1.436 73 K HN 0.682 nan 8.250 nan 0.000 0.400 74 L N 2.816 124.077 121.223 0.063 0.000 2.265 74 L HA 0.555 4.838 4.340 -0.094 0.000 0.288 74 L C 0.821 177.739 176.870 0.079 0.000 1.058 74 L CA -0.633 54.225 54.840 0.029 0.000 0.809 74 L CB 0.755 42.841 42.059 0.046 0.000 1.179 74 L HN 0.860 nan 8.230 nan 0.000 0.429 75 L N 4.216 125.476 121.223 0.061 0.000 2.049 75 L HA 0.071 4.354 4.340 -0.094 0.000 0.203 75 L C -0.195 177.044 176.870 0.616 0.000 1.074 75 L CA 0.785 55.780 54.840 0.259 0.000 0.749 75 L CB 0.106 42.282 42.059 0.195 0.000 0.907 75 L HN 0.730 nan 8.230 nan 0.000 0.439 76 Y N -4.701 115.589 120.300 -0.017 0.000 2.764 76 Y HA 0.379 4.842 4.550 -0.145 0.000 0.331 76 Y C -0.880 174.905 175.900 -0.191 0.000 1.280 76 Y CA -2.304 55.826 58.100 0.050 0.000 1.065 76 Y CB -0.113 38.459 38.460 0.186 0.000 1.319 76 Y HN -0.232 nan 8.280 nan 0.000 0.453 77 Y N 0.234 120.748 120.300 0.357 0.000 2.496 77 Y HA 0.810 5.306 4.550 -0.091 0.000 0.325 77 Y C 0.167 176.343 175.900 0.459 0.000 1.271 77 Y CA -0.410 57.909 58.100 0.365 0.000 1.368 77 Y CB 1.440 40.180 38.460 0.466 0.000 1.415 77 Y HN 0.807 nan 8.280 nan 0.000 0.527 78 A N -0.272 122.828 122.820 0.466 0.000 2.520 78 A HA 0.783 5.046 4.320 -0.094 0.000 0.298 78 A C -0.611 176.771 177.584 -0.338 0.000 1.051 78 A CA 0.056 52.221 52.037 0.214 0.000 0.690 78 A CB 1.209 20.237 19.000 0.046 0.000 1.281 78 A HN 0.886 nan 8.150 nan 0.000 0.402 79 G N -0.373 107.989 108.800 -0.731 0.000 3.135 79 G HA2 0.652 4.556 3.960 -0.094 0.000 0.278 79 G HA3 0.652 4.556 3.960 -0.094 0.000 0.278 79 G C 0.257 174.839 174.900 -0.530 0.000 1.302 79 G CA -0.110 44.294 45.100 -1.159 0.000 0.880 79 G HN 1.510 nan 8.290 nan 0.000 0.574 80 G N -0.236 108.317 108.800 -0.411 0.000 2.272 80 G HA2 0.325 4.229 3.960 -0.094 0.000 0.247 80 G HA3 0.325 4.229 3.960 -0.094 0.000 0.247 80 G C 0.392 175.189 174.900 -0.171 0.000 1.272 80 G CA 0.658 45.620 45.100 -0.229 0.000 0.921 80 G HN 0.875 nan 8.290 nan 0.000 0.495 81 N N 0.049 118.590 118.700 -0.265 0.000 2.776 81 N HA -0.180 4.503 4.740 -0.094 0.000 0.250 81 N C 0.274 175.809 175.510 0.042 0.000 1.112 81 N CA 1.267 54.220 53.050 -0.162 0.000 0.733 81 N CB -1.419 37.167 38.487 0.164 0.000 1.097 81 N HN 0.568 nan 8.380 nan 0.000 0.558 82 S N 0.323 115.986 115.700 -0.063 0.000 2.616 82 S HA 0.561 4.975 4.470 -0.094 0.000 0.277 82 S C 0.416 175.147 174.600 0.218 0.000 1.234 82 S CA -0.762 57.535 58.200 0.163 0.000 1.028 82 S CB 2.401 65.691 63.200 0.150 0.000 0.988 82 S HN 0.301 nan 8.310 nan 0.000 0.522 83 L N 4.102 125.558 121.223 0.389 0.000 2.276 83 L HA 0.543 4.827 4.340 -0.094 0.000 0.286 83 L C -0.233 176.855 176.870 0.363 0.000 1.024 83 L CA -0.317 54.758 54.840 0.391 0.000 0.826 83 L CB -0.031 42.269 42.059 0.401 0.000 1.211 83 L HN 0.774 nan 8.230 nan 0.000 0.422 84 I N 2.203 122.898 120.570 0.208 0.000 4.771 84 I HA 0.883 4.996 4.170 -0.094 0.000 0.197 84 I C 1.054 177.225 176.117 0.089 0.000 1.440 84 I CA -0.535 60.855 61.300 0.150 0.000 1.385 84 I CB -0.480 37.487 38.000 -0.055 0.000 1.556 84 I HN 0.712 nan 8.210 nan 0.000 0.583 85 G N 1.312 110.082 108.800 -0.051 0.000 2.960 85 G HA2 -0.168 3.736 3.960 -0.094 0.000 0.267 85 G HA3 -0.168 3.736 3.960 -0.094 0.000 0.267 85 G C -0.743 174.178 174.900 0.033 0.000 1.492 85 G CA 0.332 45.375 45.100 -0.096 0.000 0.953 85 G HN 1.229 nan 8.290 nan 0.000 0.555 86 K N -1.267 119.122 120.400 -0.019 0.000 2.562 86 K HA 0.519 4.782 4.320 -0.094 0.000 0.267 86 K C 0.299 176.884 176.600 -0.025 0.000 0.938 86 K CA -1.036 55.286 56.287 0.058 0.000 0.840 86 K CB 0.983 33.553 32.500 0.118 0.000 1.390 86 K HN 0.423 nan 8.250 nan 0.000 0.428 87 L N 0.995 122.213 121.223 -0.009 0.000 2.599 87 L HA 0.157 4.440 4.340 -0.094 0.000 0.230 87 L C -0.432 175.833 176.870 -1.008 0.000 1.141 87 L CA 0.361 54.941 54.840 -0.435 0.000 0.877 87 L CB -0.446 41.321 42.059 -0.487 0.000 1.009 87 L HN 0.526 nan 8.230 nan 0.000 0.447 88 Y N -2.228 118.090 120.300 0.030 0.000 2.655 88 Y HA 0.441 4.916 4.550 -0.124 0.000 0.336 88 Y C -2.239 173.680 175.900 0.031 0.000 1.154 88 Y CA -2.977 55.141 58.100 0.031 0.000 1.055 88 Y CB 0.276 38.756 38.460 0.034 0.000 1.295 88 Y HN -0.276 nan 8.280 nan 0.000 0.465 89 P HA 0.007 nan 4.420 nan 0.000 0.269 89 P C 0.256 177.632 177.300 0.126 0.000 1.205 89 P CA 0.632 63.805 63.100 0.121 0.000 0.780 89 P CB 0.626 32.390 31.700 0.108 0.000 0.858 90 T N -4.471 110.136 114.554 0.089 0.000 3.412 90 T HA 0.319 4.613 4.350 -0.094 0.000 0.305 90 T C 0.920 175.658 174.700 0.063 0.000 0.892 90 T CA 0.258 62.407 62.100 0.082 0.000 0.936 90 T CB -0.816 68.103 68.868 0.085 0.000 1.202 90 T HN 0.670 nan 8.240 nan 0.000 0.621 91 G N 2.241 111.075 108.800 0.058 0.000 2.386 91 G HA2 -0.199 3.705 3.960 -0.094 0.000 0.295 91 G HA3 -0.199 3.705 3.960 -0.094 0.000 0.295 91 G C -0.507 174.425 174.900 0.054 0.000 0.979 91 G CA 0.061 45.194 45.100 0.054 0.000 1.193 91 G HN 0.676 nan 8.290 nan 0.000 0.508 92 N N -0.508 118.217 118.700 0.042 0.000 2.329 92 N HA 0.436 5.119 4.740 -0.094 0.000 0.282 92 N C -1.200 174.309 175.510 -0.001 0.000 1.198 92 N CA -0.990 52.075 53.050 0.025 0.000 0.790 92 N CB 1.503 40.007 38.487 0.027 0.000 1.579 92 N HN 0.160 nan 8.380 nan 0.000 0.475 93 N N 1.554 120.228 118.700 -0.044 0.000 2.558 93 N HA 0.358 5.041 4.740 -0.094 0.000 0.242 93 N C -1.316 174.152 175.510 -0.070 0.000 0.979 93 N CA -0.339 52.678 53.050 -0.055 0.000 0.931 93 N CB 0.180 38.629 38.487 -0.064 0.000 1.122 93 N HN 0.381 nan 8.380 nan 0.000 0.508 94 I N 2.942 123.491 120.570 -0.036 0.000 2.437 94 I HA 0.277 4.391 4.170 -0.094 0.000 0.298 94 I C -0.560 175.569 176.117 0.020 0.000 0.984 94 I CA -0.989 60.286 61.300 -0.042 0.000 1.214 94 I CB 0.699 38.657 38.000 -0.070 0.000 1.365 94 I HN 0.422 nan 8.210 nan 0.000 0.469 95 Y N 5.725 125.948 120.300 -0.130 0.000 2.535 95 Y HA 0.718 5.210 4.550 -0.096 0.000 0.341 95 Y C -0.567 175.257 175.900 -0.127 0.000 1.041 95 Y CA -0.713 57.324 58.100 -0.106 0.000 1.307 95 Y CB 0.921 39.326 38.460 -0.091 0.000 1.095 95 Y HN 0.641 nan 8.280 nan 0.000 0.534 96 A N 3.311 125.925 122.820 -0.344 0.000 2.312 96 A HA 0.782 5.046 4.320 -0.094 0.000 0.326 96 A C -0.302 177.015 177.584 -0.445 0.000 1.172 96 A CA -0.136 51.705 52.037 -0.328 0.000 0.821 96 A CB 0.527 19.350 19.000 -0.296 0.000 1.166 96 A HN 0.725 nan 8.150 nan 0.000 0.493 97 T N -0.570 113.810 114.554 -0.291 0.000 2.848 97 T HA 0.670 4.963 4.350 -0.094 0.000 0.285 97 T C -0.141 174.491 174.700 -0.114 0.000 0.995 97 T CA 0.005 61.977 62.100 -0.213 0.000 0.970 97 T CB 1.401 70.212 68.868 -0.095 0.000 0.976 97 T HN 1.583 nan 8.240 nan 0.000 0.441 98 A N 4.333 127.094 122.820 -0.099 0.000 2.505 98 A HA 0.399 4.663 4.320 -0.094 0.000 0.271 98 A C 1.295 178.885 177.584 0.010 0.000 1.112 98 A CA -0.406 51.608 52.037 -0.039 0.000 0.781 98 A CB -0.436 18.570 19.000 0.010 0.000 1.059 98 A HN 0.976 nan 8.150 nan 0.000 0.508 99 M N 1.565 121.183 119.600 0.030 0.000 2.066 99 M HA -0.088 4.335 4.480 -0.094 0.000 0.259 99 M C 1.175 177.497 176.300 0.037 0.000 1.074 99 M CA 1.781 57.115 55.300 0.057 0.000 1.114 99 M CB -0.290 32.365 32.600 0.091 0.000 1.306 99 M HN 0.816 nan 8.290 nan 0.000 0.411 100 E N 0.539 120.753 120.200 0.023 0.000 2.292 100 E HA 0.255 4.549 4.350 -0.094 0.000 0.258 100 E C -2.350 174.261 176.600 0.018 0.000 1.115 100 E CA -2.147 54.261 56.400 0.013 0.000 0.929 100 E CB -0.294 29.404 29.700 -0.003 0.000 1.161 100 E HN 0.112 nan 8.360 nan 0.000 0.453 101 P HA 0.091 nan 4.420 nan 0.000 0.279 101 P C -0.882 176.434 177.300 0.026 0.000 1.239 101 P CA -0.136 62.983 63.100 0.033 0.000 0.789 101 P CB 0.909 32.620 31.700 0.019 0.000 0.933 102 T N 2.395 116.981 114.554 0.054 0.000 2.993 102 T HA 0.354 4.648 4.350 -0.094 0.000 0.312 102 T C -0.559 174.192 174.700 0.085 0.000 1.115 102 T CA -0.640 61.485 62.100 0.041 0.000 1.027 102 T CB 1.671 70.557 68.868 0.031 0.000 1.116 102 T HN 0.355 nan 8.240 nan 0.000 0.464 103 R N 2.154 122.682 120.500 0.047 0.000 2.255 103 R HA 0.648 4.932 4.340 -0.094 0.000 0.326 103 R C 0.471 176.822 176.300 0.085 0.000 0.986 103 R CA -0.342 55.802 56.100 0.072 0.000 0.847 103 R CB 0.612 30.935 30.300 0.039 0.000 1.111 103 R HN 0.869 nan 8.270 nan 0.000 0.452 104 T N -0.214 114.454 114.554 0.191 0.000 2.876 104 T HA 0.591 4.884 4.350 -0.094 0.000 0.277 104 T C -0.560 174.301 174.700 0.268 0.000 0.997 104 T CA -0.730 61.516 62.100 0.244 0.000 0.966 104 T CB 1.619 70.757 68.868 0.450 0.000 1.312 104 T HN 0.686 nan 8.240 nan 0.000 0.598 105 C N 0.531 120.058 119.300 0.378 0.000 3.094 105 C HA 0.612 5.015 4.460 -0.094 0.000 0.414 105 C C -2.341 172.706 174.990 0.094 0.000 0.993 105 C CA -0.865 58.265 59.018 0.187 0.000 1.217 105 C CB -0.277 27.528 27.740 0.108 0.000 1.603 105 C HN 0.875 nan 8.230 nan 0.000 0.564 106 W N 4.681 125.708 121.300 -0.454 0.000 2.475 106 W HA 0.626 5.249 4.660 -0.061 0.000 0.317 106 W C -0.593 175.579 176.519 -0.579 0.000 1.046 106 W CA -0.859 56.275 57.345 -0.352 0.000 1.215 106 W CB 1.055 30.429 29.460 -0.143 0.000 1.335 106 W HN 0.619 nan 8.180 nan 0.000 0.471 107 F N 3.329 123.331 119.950 0.087 0.000 2.310 107 F HA 0.195 4.660 4.527 -0.103 0.000 0.365 107 F C 1.086 176.855 175.800 -0.052 0.000 1.080 107 F CA -0.830 57.162 58.000 -0.012 0.000 1.187 107 F CB 0.533 39.485 39.000 -0.080 0.000 1.465 107 F HN 0.215 nan 8.300 nan 0.000 0.496 108 S N 1.326 117.103 115.700 0.128 0.000 2.537 108 S HA -0.106 4.308 4.470 -0.094 0.000 0.280 108 S C 1.459 176.078 174.600 0.032 0.000 1.335 108 S CA -0.018 58.214 58.200 0.052 0.000 1.025 108 S CB 0.880 64.108 63.200 0.046 0.000 0.836 108 S HN 0.784 nan 8.310 nan 0.000 0.523 109 E N 2.506 122.691 120.200 -0.025 0.000 2.016 109 E HA -0.128 4.166 4.350 -0.094 0.000 0.190 109 E C 2.619 179.202 176.600 -0.028 0.000 0.985 109 E CA 1.415 57.798 56.400 -0.029 0.000 0.802 109 E CB -0.661 29.013 29.700 -0.044 0.000 0.762 109 E HN 0.858 nan 8.360 nan 0.000 0.448 110 K N 0.672 121.064 120.400 -0.013 0.000 2.189 110 K HA -0.246 4.018 4.320 -0.094 0.000 0.207 110 K C 2.023 178.612 176.600 -0.018 0.000 1.046 110 K CA 2.303 58.585 56.287 -0.009 0.000 0.928 110 K CB -1.323 31.177 32.500 0.000 0.000 0.720 110 K HN 0.383 nan 8.250 nan 0.000 0.458 111 S N -0.006 115.693 115.700 -0.001 0.000 2.371 111 S HA 0.021 4.435 4.470 -0.094 0.000 0.221 111 S C 2.224 176.759 174.600 -0.108 0.000 1.036 111 S CA 0.964 59.174 58.200 0.015 0.000 0.965 111 S CB -0.214 63.065 63.200 0.131 0.000 0.845 111 S HN 0.455 nan 8.310 nan 0.000 0.475 112 L N 1.140 122.233 121.223 -0.216 0.000 2.127 112 L HA 0.025 4.309 4.340 -0.094 0.000 0.211 112 L C 3.090 179.487 176.870 -0.788 0.000 1.089 112 L CA 1.382 55.791 54.840 -0.719 0.000 0.757 112 L CB -0.437 41.186 42.059 -0.727 0.000 0.899 112 L HN 0.326 nan 8.230 nan 0.000 0.434 113 R N -0.623 119.691 120.500 -0.311 0.000 2.115 113 R HA -0.134 4.149 4.340 -0.094 0.000 0.230 113 R C 2.213 178.444 176.300 -0.116 0.000 1.111 113 R CA 1.698 57.725 56.100 -0.121 0.000 0.976 113 R CB -0.161 30.127 30.300 -0.020 0.000 0.870 113 R HN 0.290 nan 8.270 nan 0.000 0.445 114 T N 0.215 114.693 114.554 -0.127 0.000 2.652 114 T HA -0.132 4.161 4.350 -0.094 0.000 0.267 114 T C 1.804 176.419 174.700 -0.143 0.000 1.039 114 T CA 1.532 63.578 62.100 -0.090 0.000 1.153 114 T CB -0.214 68.628 68.868 -0.044 0.000 0.863 114 T HN 0.018 nan 8.240 nan 0.000 0.428 115 V N 1.059 120.782 119.914 -0.319 0.000 2.295 115 V HA -0.136 3.928 4.120 -0.094 0.000 0.246 115 V C 2.212 178.124 176.094 -0.303 0.000 1.049 115 V CA 1.633 63.687 62.300 -0.410 0.000 1.024 115 V CB -0.796 30.577 31.823 -0.750 0.000 0.648 115 V HN 0.403 nan 8.190 nan 0.000 0.447 116 F N 0.876 120.701 119.950 -0.208 0.000 2.269 116 F HA -0.113 4.349 4.527 -0.109 0.000 0.301 116 F C 2.362 178.103 175.800 -0.099 0.000 1.082 116 F CA 1.007 58.901 58.000 -0.177 0.000 1.360 116 F CB -0.987 37.907 39.000 -0.178 0.000 1.041 116 F HN 0.190 nan 8.300 nan 0.000 0.512 117 R N -0.435 120.113 120.500 0.080 0.000 2.052 117 R HA -0.056 4.228 4.340 -0.094 0.000 0.224 117 R C 2.139 178.472 176.300 0.055 0.000 1.165 117 R CA 1.659 57.793 56.100 0.057 0.000 0.939 117 R CB -1.464 28.858 30.300 0.037 0.000 0.834 117 R HN 0.038 nan 8.270 nan 0.000 0.435 118 T N 0.448 115.031 114.554 0.049 0.000 2.635 118 T HA -0.226 4.067 4.350 -0.094 0.000 0.265 118 T C 0.426 175.188 174.700 0.103 0.000 1.058 118 T CA 2.168 64.320 62.100 0.086 0.000 1.162 118 T CB -0.338 68.609 68.868 0.133 0.000 0.859 118 T HN 0.273 nan 8.240 nan 0.000 0.449 119 D N -0.465 119.974 120.400 0.064 0.000 2.323 119 D HA 0.160 4.744 4.640 -0.094 0.000 0.242 119 D C 0.332 176.678 176.300 0.077 0.000 1.347 119 D CA -0.333 53.712 54.000 0.076 0.000 0.988 119 D CB 0.820 41.685 40.800 0.108 0.000 1.314 119 D HN 0.149 nan 8.370 nan 0.000 0.564 120 E N 2.409 122.664 120.200 0.092 0.000 2.347 120 E HA -0.141 4.153 4.350 -0.094 0.000 0.196 120 E C 0.298 176.958 176.600 0.099 0.000 1.008 120 E CA 0.508 56.957 56.400 0.082 0.000 0.852 120 E CB 0.432 30.180 29.700 0.081 0.000 0.783 120 E HN 0.443 nan 8.360 nan 0.000 0.505 121 D N 0.718 121.198 120.400 0.133 0.000 2.087 121 D HA -0.186 4.398 4.640 -0.094 0.000 0.192 121 D C 1.953 178.341 176.300 0.146 0.000 0.993 121 D CA 1.158 55.270 54.000 0.187 0.000 0.828 121 D CB -0.201 40.680 40.800 0.134 0.000 0.968 121 D HN 0.181 nan 8.370 nan 0.000 0.448 122 M N 0.317 119.952 119.600 0.059 0.000 2.201 122 M HA -0.231 4.193 4.480 -0.094 0.000 0.251 122 M C 2.184 178.427 176.300 -0.094 0.000 1.090 122 M CA 1.011 56.322 55.300 0.019 0.000 1.063 122 M CB -1.020 31.554 32.600 -0.043 0.000 1.360 122 M HN 0.199 nan 8.290 nan 0.000 0.401 123 I N -1.225 119.106 120.570 -0.399 0.000 2.623 123 I HA -0.294 3.820 4.170 -0.094 0.000 0.261 123 I C 1.700 177.359 176.117 -0.764 0.000 1.204 123 I CA 1.408 62.080 61.300 -1.048 0.000 1.444 123 I CB -0.446 36.752 38.000 -1.336 0.000 1.094 123 I HN 0.172 nan 8.210 nan 0.000 0.451 124 F N -0.391 119.492 119.950 -0.112 0.000 2.637 124 F HA 0.092 4.566 4.527 -0.088 0.000 0.284 124 F C 2.359 178.192 175.800 0.056 0.000 1.105 124 F CA -0.039 57.978 58.000 0.029 0.000 1.356 124 F CB -0.125 38.887 39.000 0.020 0.000 1.096 124 F HN -0.156 nan 8.300 nan 0.000 0.616 125 E N 0.796 121.091 120.200 0.160 0.000 2.265 125 E HA -0.139 4.154 4.350 -0.094 0.000 0.196 125 E C 2.141 178.794 176.600 0.087 0.000 0.996 125 E CA 1.136 57.602 56.400 0.110 0.000 0.832 125 E CB -0.002 29.747 29.700 0.082 0.000 0.756 125 E HN 0.479 nan 8.360 nan 0.000 0.491 126 I N -0.506 120.096 120.570 0.055 0.000 2.628 126 I HA -0.140 3.974 4.170 -0.094 0.000 0.255 126 I C 2.163 178.366 176.117 0.143 0.000 1.119 126 I CA 0.186 61.515 61.300 0.049 0.000 1.448 126 I CB -0.189 37.792 38.000 -0.032 0.000 1.133 126 I HN -0.021 nan 8.210 nan 0.000 0.438 127 F N 2.471 122.388 119.950 -0.054 0.000 2.134 127 F HA -0.163 4.291 4.527 -0.121 0.000 0.299 127 F C 2.413 178.253 175.800 0.065 0.000 1.097 127 F CA 1.527 59.519 58.000 -0.013 0.000 1.264 127 F CB -0.418 38.533 39.000 -0.082 0.000 1.001 127 F HN -0.145 nan 8.300 nan 0.000 0.479 128 K N 0.635 121.063 120.400 0.047 0.000 1.980 128 K HA -0.328 3.935 4.320 -0.094 0.000 0.223 128 K C 2.132 178.716 176.600 -0.026 0.000 1.052 128 K CA 1.865 58.125 56.287 -0.044 0.000 0.974 128 K CB -1.142 31.384 32.500 0.043 0.000 0.734 128 K HN 0.365 nan 8.250 nan 0.000 0.447 129 N N -0.127 118.621 118.700 0.080 0.000 2.106 129 N HA -0.274 4.409 4.740 -0.094 0.000 0.200 129 N C 1.982 177.549 175.510 0.094 0.000 1.014 129 N CA 2.180 55.306 53.050 0.128 0.000 0.891 129 N CB -0.343 38.279 38.487 0.224 0.000 1.069 129 N HN 0.227 nan 8.380 nan 0.000 0.490 130 Y N 1.144 121.398 120.300 -0.078 0.000 2.163 130 Y HA 0.031 4.648 4.550 0.112 0.000 0.288 130 Y C 2.490 178.285 175.900 -0.175 0.000 1.136 130 Y CA 0.621 58.668 58.100 -0.088 0.000 1.147 130 Y CB -0.752 37.730 38.460 0.037 0.000 0.987 130 Y HN 0.104 nan 8.280 nan 0.000 0.509 131 L N -0.627 120.507 121.223 -0.148 0.000 2.450 131 L HA -0.269 4.015 4.340 -0.094 0.000 0.225 131 L C 1.603 178.326 176.870 -0.245 0.000 1.145 131 L CA 1.666 56.317 54.840 -0.315 0.000 0.801 131 L CB -0.440 41.285 42.059 -0.558 0.000 0.924 131 L HN 0.314 nan 8.230 nan 0.000 0.447 132 T N -2.248 112.148 114.554 -0.264 0.000 3.034 132 T HA -0.001 4.293 4.350 -0.094 0.000 0.248 132 T C 1.728 176.201 174.700 -0.378 0.000 1.040 132 T CA 0.116 62.065 62.100 -0.252 0.000 1.107 132 T CB 0.262 68.997 68.868 -0.221 0.000 0.932 132 T HN 0.276 nan 8.240 nan 0.000 0.474 133 K N 1.544 121.553 120.400 -0.653 0.000 2.217 133 K HA 0.051 4.315 4.320 -0.094 0.000 0.202 133 K C 2.148 178.627 176.600 -0.203 0.000 1.051 133 K CA 0.752 56.552 56.287 -0.812 0.000 0.952 133 K CB -0.340 31.567 32.500 -0.989 0.000 0.736 133 K HN 0.218 nan 8.250 nan 0.000 0.453 134 V N 1.690 121.511 119.914 -0.156 0.000 2.358 134 V HA -0.215 3.849 4.120 -0.094 0.000 0.246 134 V C 2.550 178.642 176.094 -0.004 0.000 1.047 134 V CA 1.748 64.031 62.300 -0.028 0.000 1.035 134 V CB -1.056 30.730 31.823 -0.062 0.000 0.658 134 V HN 0.272 nan 8.190 nan 0.000 0.452 135 A N 0.113 122.905 122.820 -0.047 0.000 1.894 135 A HA -0.374 3.889 4.320 -0.094 0.000 0.220 135 A C 2.214 179.810 177.584 0.020 0.000 1.237 135 A CA 2.840 54.868 52.037 -0.015 0.000 0.660 135 A CB -1.114 17.881 19.000 -0.008 0.000 0.835 135 A HN 0.662 nan 8.150 nan 0.000 0.461 136 Y N -1.141 119.090 120.300 -0.115 0.000 2.089 136 Y HA -0.244 4.245 4.550 -0.101 0.000 0.282 136 Y C 2.306 178.151 175.900 -0.092 0.000 1.139 136 Y CA 1.829 59.856 58.100 -0.122 0.000 1.123 136 Y CB -0.864 37.452 38.460 -0.240 0.000 0.980 136 Y HN 0.427 nan 8.280 nan 0.000 0.493 137 Y N -0.513 119.827 120.300 0.066 0.000 2.114 137 Y HA -0.240 4.234 4.550 -0.127 0.000 0.284 137 Y C 2.748 178.572 175.900 -0.128 0.000 1.143 137 Y CA 1.114 59.176 58.100 -0.063 0.000 1.135 137 Y CB -0.825 37.634 38.460 -0.002 0.000 0.980 137 Y HN 0.227 nan 8.280 nan 0.000 0.499 138 A N 0.481 123.344 122.820 0.071 0.000 1.892 138 A HA -0.306 3.958 4.320 -0.094 0.000 0.218 138 A C 2.168 179.726 177.584 -0.044 0.000 1.188 138 A CA 2.164 54.205 52.037 0.006 0.000 0.631 138 A CB -0.913 18.087 19.000 -0.001 0.000 0.822 138 A HN 0.488 nan 8.150 nan 0.000 0.447 139 R N -0.431 120.020 120.500 -0.082 0.000 2.096 139 R HA -0.220 4.064 4.340 -0.094 0.000 0.240 139 R C 2.400 178.612 176.300 -0.147 0.000 1.139 139 R CA 1.975 58.007 56.100 -0.113 0.000 0.952 139 R CB -0.373 29.848 30.300 -0.130 0.000 0.854 139 R HN 0.682 nan 8.270 nan 0.000 0.436 140 Q N 0.323 119.985 119.800 -0.231 0.000 2.014 140 Q HA -0.129 4.155 4.340 -0.094 0.000 0.207 140 Q C 1.500 177.444 176.000 -0.095 0.000 0.993 140 Q CA 1.579 57.266 55.803 -0.195 0.000 0.850 140 Q CB -0.720 27.892 28.738 -0.209 0.000 0.916 140 Q HN 0.223 nan 8.270 nan 0.000 0.417 150 T N -0.106 114.448 114.554 -0.001 0.000 3.046 150 T HA 0.074 4.367 4.350 -0.094 0.000 0.242 150 T C 1.742 176.455 174.700 0.022 0.000 1.018 150 T CA 1.139 63.248 62.100 0.014 0.000 1.131 150 T CB -0.009 68.865 68.868 0.010 0.000 0.904 150 T HN -0.028 nan 8.240 nan 0.000 0.459 151 I N 1.837 122.407 120.570 0.000 0.000 4.583 151 I HA -0.479 3.635 4.170 -0.094 0.000 0.085 151 I C 2.410 178.533 176.117 0.009 0.000 0.651 151 I CA 2.360 63.653 61.300 -0.011 0.000 0.628 151 I CB -1.674 36.311 38.000 -0.026 0.000 0.557 151 I HN 0.454 nan 8.210 nan 0.000 0.193 152 R N 0.174 120.676 120.500 0.005 0.000 2.179 152 R HA -0.243 4.041 4.340 -0.094 0.000 0.238 152 R C 2.002 178.314 176.300 0.021 0.000 1.119 152 R CA 2.553 58.655 56.100 0.004 0.000 0.915 152 R CB -0.880 29.416 30.300 -0.007 0.000 0.870 152 R HN 0.665 nan 8.270 nan 0.000 0.432 153 I N 0.925 121.522 120.570 0.045 0.000 2.091 153 I HA -0.364 3.750 4.170 -0.094 0.000 0.240 153 I C 2.300 178.569 176.117 0.255 0.000 1.046 153 I CA 1.802 63.165 61.300 0.106 0.000 1.306 153 I CB -0.733 37.382 38.000 0.190 0.000 1.018 153 I HN 0.118 nan 8.210 nan 0.000 0.404 154 L N -0.381 120.981 121.223 0.232 0.000 1.955 154 L HA -0.226 4.058 4.340 -0.094 0.000 0.213 154 L C 2.754 179.779 176.870 0.259 0.000 1.072 154 L CA 1.548 56.544 54.840 0.260 0.000 0.755 154 L CB -1.015 41.115 42.059 0.119 0.000 0.888 154 L HN 0.155 nan 8.230 nan 0.000 0.432 155 R N 0.191 120.775 120.500 0.140 0.000 2.140 155 R HA -0.234 4.050 4.340 -0.094 0.000 0.250 155 R C 2.243 178.622 176.300 0.132 0.000 1.150 155 R CA 1.904 58.079 56.100 0.126 0.000 0.966 155 R CB -1.224 29.098 30.300 0.036 0.000 0.869 155 R HN 0.318 nan 8.270 nan 0.000 0.445 156 L N 0.561 121.803 121.223 0.033 0.000 1.970 156 L HA -0.143 4.140 4.340 -0.094 0.000 0.212 156 L C 2.133 178.932 176.870 -0.117 0.000 1.071 156 L CA 1.725 56.500 54.840 -0.109 0.000 0.751 156 L CB -1.182 40.711 42.059 -0.277 0.000 0.889 156 L HN 0.010 nan 8.230 nan 0.000 0.432 157 F N -1.354 118.619 119.950 0.038 0.000 2.161 157 F HA -0.243 4.227 4.527 -0.095 0.000 0.300 157 F C 2.494 178.303 175.800 0.016 0.000 1.089 157 F CA 2.046 60.057 58.000 0.019 0.000 1.282 157 F CB -0.925 38.086 39.000 0.018 0.000 1.010 157 F HN 0.242 nan 8.300 nan 0.000 0.485 158 Y N 1.398 121.776 120.300 0.129 0.000 2.128 158 Y HA -0.246 4.248 4.550 -0.094 0.000 0.284 158 Y C 2.362 178.264 175.900 0.005 0.000 1.154 158 Y CA 1.795 59.922 58.100 0.045 0.000 1.149 158 Y CB -0.335 38.138 38.460 0.022 0.000 0.976 158 Y HN -0.019 nan 8.280 nan 0.000 0.505 159 E N -0.025 120.194 120.200 0.032 0.000 2.047 159 E HA -0.196 4.097 4.350 -0.094 0.000 0.191 159 E C 2.217 178.751 176.600 -0.109 0.000 0.987 159 E CA 1.106 57.468 56.400 -0.063 0.000 0.799 159 E CB -0.833 28.881 29.700 0.023 0.000 0.752 159 E HN 0.423 nan 8.360 nan 0.000 0.449 160 L N 1.461 122.651 121.223 -0.055 0.000 2.013 160 L HA -0.192 4.092 4.340 -0.094 0.000 0.212 160 L C 2.468 179.309 176.870 -0.048 0.000 1.073 160 L CA 1.568 56.383 54.840 -0.042 0.000 0.753 160 L CB -1.205 40.838 42.059 -0.027 0.000 0.890 160 L HN 0.206 nan 8.230 nan 0.000 0.432 161 C N -0.526 118.731 119.300 -0.073 0.000 2.581 161 C HA -0.173 4.231 4.460 -0.094 0.000 0.287 161 C C 3.221 178.083 174.990 -0.213 0.000 1.241 161 C CA 1.670 60.611 59.018 -0.129 0.000 1.747 161 C CB -1.002 26.637 27.740 -0.169 0.000 2.090 161 C HN 0.809 nan 8.230 nan 0.000 0.460 162 S N 1.398 116.861 115.700 -0.395 0.000 2.428 162 S HA -0.213 4.201 4.470 -0.094 0.000 0.240 162 S C 1.601 176.092 174.600 -0.182 0.000 1.036 162 S CA 2.231 60.206 58.200 -0.376 0.000 1.009 162 S CB -0.812 62.048 63.200 -0.566 0.000 0.803 162 S HN 0.864 nan 8.310 nan 0.000 0.486 163 S N 0.784 116.401 115.700 -0.138 0.000 2.412 163 S HA 0.155 4.568 4.470 -0.094 0.000 0.223 163 S C 1.884 176.462 174.600 -0.036 0.000 1.048 163 S CA 0.331 58.489 58.200 -0.070 0.000 0.954 163 S CB -0.362 62.803 63.200 -0.059 0.000 0.840 163 S HN 0.398 nan 8.310 nan 0.000 0.503 164 Q N 1.545 121.326 119.800 -0.032 0.000 2.394 164 Q HA 0.397 4.681 4.340 -0.094 0.000 0.218 164 Q C 1.117 177.131 176.000 0.022 0.000 0.907 164 Q CA 0.461 56.262 55.803 -0.003 0.000 0.919 164 Q CB -0.580 28.157 28.738 -0.002 0.000 1.051 164 Q HN 0.641 nan 8.270 nan 0.000 0.538 165 G N 1.923 110.742 108.800 0.032 0.000 2.134 165 G HA2 -0.161 3.743 3.960 -0.094 0.000 0.253 165 G HA3 -0.161 3.743 3.960 -0.094 0.000 0.253 165 G C -0.570 174.421 174.900 0.151 0.000 0.960 165 G CA 0.188 45.358 45.100 0.116 0.000 0.922 165 G HN 0.049 nan 8.290 nan 0.000 0.394 166 K N 2.662 123.116 120.400 0.091 0.000 2.389 166 K HA 0.159 4.422 4.320 -0.094 0.000 0.261 166 K C 0.484 177.043 176.600 -0.068 0.000 1.014 166 K CA -0.698 55.602 56.287 0.022 0.000 0.920 166 K CB 1.524 34.025 32.500 0.001 0.000 1.149 166 K HN 0.577 nan 8.250 nan 0.000 0.444 167 R N 3.032 123.397 120.500 -0.225 0.000 2.446 167 R HA 0.050 4.333 4.340 -0.094 0.000 0.325 167 R C -0.712 175.408 176.300 -0.299 0.000 0.997 167 R CA 0.028 55.782 56.100 -0.577 0.000 1.010 167 R CB 0.285 30.005 30.300 -0.966 0.000 0.946 167 R HN 0.233 nan 8.270 nan 0.000 0.422 168 V N 6.834 126.617 119.914 -0.217 0.000 2.259 168 V HA 0.293 4.356 4.120 -0.094 0.000 0.267 168 V C 1.088 177.126 176.094 -0.092 0.000 1.051 168 V CA 0.731 62.964 62.300 -0.113 0.000 0.830 168 V CB 0.431 32.222 31.823 -0.054 0.000 1.080 168 V HN 1.186 nan 8.190 nan 0.000 0.467 169 G N 4.951 113.692 108.800 -0.098 0.000 2.611 169 G HA2 -0.335 3.568 3.960 -0.094 0.000 0.301 169 G HA3 -0.335 3.568 3.960 -0.094 0.000 0.301 169 G C 0.758 175.600 174.900 -0.097 0.000 1.233 169 G CA 0.612 45.670 45.100 -0.071 0.000 0.993 169 G HN 0.534 nan 8.290 nan 0.000 0.553 170 D N 1.234 121.619 120.400 -0.024 0.000 2.312 170 D HA 0.089 4.672 4.640 -0.094 0.000 0.211 170 D C 1.810 178.142 176.300 0.054 0.000 0.964 170 D CA 1.578 55.591 54.000 0.021 0.000 0.877 170 D CB -0.274 40.568 40.800 0.072 0.000 0.924 170 D HN 0.685 nan 8.370 nan 0.000 0.515 171 T N -1.547 113.022 114.554 0.024 0.000 2.899 171 T HA 0.271 4.565 4.350 -0.094 0.000 0.284 171 T C -0.600 174.036 174.700 -0.107 0.000 1.004 171 T CA -0.466 61.652 62.100 0.031 0.000 1.043 171 T CB 0.967 69.853 68.868 0.031 0.000 1.013 171 T HN -0.131 nan 8.240 nan 0.000 0.518 172 Y N 1.064 121.315 120.300 -0.081 0.000 2.338 172 Y HA 0.397 4.891 4.550 -0.094 0.000 0.328 172 Y C 0.408 176.251 175.900 -0.095 0.000 0.965 172 Y CA -0.800 57.258 58.100 -0.071 0.000 1.208 172 Y CB 1.706 40.127 38.460 -0.064 0.000 1.132 172 Y HN 0.698 nan 8.280 nan 0.000 0.469 173 E N 5.169 125.388 120.200 0.032 0.000 2.121 173 E HA 0.378 4.672 4.350 -0.094 0.000 0.255 173 E C -0.802 175.803 176.600 0.010 0.000 0.906 173 E CA -0.312 56.083 56.400 -0.008 0.000 0.745 173 E CB 0.901 30.586 29.700 -0.026 0.000 1.155 173 E HN 0.598 nan 8.360 nan 0.000 0.424 174 I N 1.330 121.909 120.570 0.016 0.000 2.577 174 I HA 0.196 4.310 4.170 -0.094 0.000 0.300 174 I C 0.414 176.542 176.117 0.018 0.000 0.990 174 I CA -0.471 60.842 61.300 0.022 0.000 1.283 174 I CB 1.457 39.477 38.000 0.034 0.000 1.411 174 I HN 0.192 nan 8.210 nan 0.000 0.515 175 T N 6.215 120.779 114.554 0.017 0.000 3.042 175 T HA 0.608 4.901 4.350 -0.094 0.000 0.356 175 T C -0.289 174.422 174.700 0.018 0.000 1.233 175 T CA -0.656 61.454 62.100 0.016 0.000 1.038 175 T CB -0.122 68.752 68.868 0.011 0.000 1.089 175 T HN 0.531 nan 8.240 nan 0.000 0.531 176 M N 0.976 120.592 119.600 0.026 0.000 2.531 176 M HA 0.657 5.081 4.480 -0.094 0.000 0.286 176 M C -3.128 173.191 176.300 0.031 0.000 1.232 176 M CA -2.612 52.703 55.300 0.025 0.000 0.877 176 M CB 2.195 34.809 32.600 0.024 0.000 1.726 176 M HN -0.052 nan 8.290 nan 0.000 0.463 177 P HA 0.275 nan 4.420 nan 0.000 0.276 177 P C -1.149 176.168 177.300 0.029 0.000 1.230 177 P CA -0.208 62.908 63.100 0.025 0.000 0.776 177 P CB 1.223 32.932 31.700 0.015 0.000 0.888 178 L N 2.760 124.010 121.223 0.045 0.000 2.574 178 L HA 0.174 4.458 4.340 -0.094 0.000 0.258 178 L C 0.265 177.166 176.870 0.052 0.000 1.520 178 L CA -0.627 54.241 54.840 0.047 0.000 0.775 178 L CB -0.060 42.051 42.059 0.087 0.000 1.028 178 L HN 0.394 nan 8.230 nan 0.000 0.516 179 S N 1.091 116.810 115.700 0.032 0.000 3.106 179 S HA -0.108 4.306 4.470 -0.094 0.000 0.363 179 S C 1.507 176.127 174.600 0.034 0.000 1.191 179 S CA 0.314 58.531 58.200 0.029 0.000 1.191 179 S CB 0.229 63.439 63.200 0.016 0.000 0.884 179 S HN 0.633 nan 8.310 nan 0.000 0.526 180 Q N 3.533 123.361 119.800 0.046 0.000 2.318 180 Q HA -0.286 3.998 4.340 -0.094 0.000 0.216 180 Q C 1.989 178.017 176.000 0.048 0.000 1.004 180 Q CA 2.398 58.235 55.803 0.057 0.000 0.932 180 Q CB -0.255 28.514 28.738 0.053 0.000 0.946 180 Q HN 0.937 nan 8.270 nan 0.000 0.419 181 K N -0.349 120.068 120.400 0.029 0.000 2.057 181 K HA -0.076 4.187 4.320 -0.094 0.000 0.206 181 K C 2.065 178.672 176.600 0.012 0.000 1.050 181 K CA 1.455 57.755 56.287 0.021 0.000 0.935 181 K CB 0.065 32.571 32.500 0.009 0.000 0.715 181 K HN 0.022 nan 8.250 nan 0.000 0.439 182 S N 1.551 117.254 115.700 0.005 0.000 2.368 182 S HA -0.096 4.318 4.470 -0.094 0.000 0.225 182 S C 1.963 176.549 174.600 -0.023 0.000 1.030 182 S CA 1.451 59.645 58.200 -0.010 0.000 0.999 182 S CB -0.314 62.878 63.200 -0.014 0.000 0.844 182 S HN 0.309 nan 8.310 nan 0.000 0.459 183 I N 1.602 122.159 120.570 -0.021 0.000 2.194 183 I HA -0.196 3.918 4.170 -0.094 0.000 0.246 183 I C 2.642 178.753 176.117 -0.011 0.000 1.093 183 I CA 1.378 62.660 61.300 -0.031 0.000 1.355 183 I CB -0.911 37.093 38.000 0.008 0.000 1.046 183 I HN 0.370 nan 8.210 nan 0.000 0.413 184 G N -0.194 108.612 108.800 0.010 0.000 2.448 184 G HA2 -0.150 3.754 3.960 -0.094 0.000 0.218 184 G HA3 -0.150 3.754 3.960 -0.094 0.000 0.218 184 G C 1.517 176.408 174.900 -0.016 0.000 1.135 184 G CA 0.416 45.522 45.100 0.011 0.000 0.784 184 G HN 0.390 nan 8.290 nan 0.000 0.543 185 E N -0.088 120.102 120.200 -0.016 0.000 2.022 185 E HA 0.079 4.373 4.350 -0.094 0.000 0.190 185 E C 2.417 179.003 176.600 -0.024 0.000 0.973 185 E CA 0.106 56.493 56.400 -0.020 0.000 0.816 185 E CB -0.108 29.584 29.700 -0.013 0.000 0.781 185 E HN 0.304 nan 8.360 nan 0.000 0.456 186 I N 1.017 121.568 120.570 -0.031 0.000 2.141 186 I HA -0.385 3.728 4.170 -0.094 0.000 0.243 186 I C 2.175 178.269 176.117 -0.038 0.000 1.035 186 I CA 2.014 63.289 61.300 -0.041 0.000 1.302 186 I CB -0.407 37.553 38.000 -0.067 0.000 1.006 186 I HN 0.309 nan 8.210 nan 0.000 0.413 187 T N -2.141 112.392 114.554 -0.035 0.000 3.176 187 T HA 0.403 4.696 4.350 -0.094 0.000 0.263 187 T C 1.206 175.893 174.700 -0.022 0.000 1.021 187 T CA 0.157 62.239 62.100 -0.029 0.000 0.905 187 T CB 0.270 69.122 68.868 -0.026 0.000 1.057 187 T HN 0.592 nan 8.240 nan 0.000 0.558 188 G N 0.982 109.767 108.800 -0.025 0.000 2.379 188 G HA2 -0.189 3.714 3.960 -0.094 0.000 0.297 188 G HA3 -0.189 3.714 3.960 -0.094 0.000 0.297 188 G C -0.044 174.838 174.900 -0.030 0.000 1.004 188 G CA 0.317 45.400 45.100 -0.029 0.000 0.921 188 G HN 0.701 nan 8.290 nan 0.000 0.511 189 V N 0.101 120.001 119.914 -0.023 0.000 2.448 189 V HA 0.373 4.436 4.120 -0.094 0.000 0.295 189 V C 0.636 176.741 176.094 0.018 0.000 1.025 189 V CA -1.032 61.269 62.300 0.002 0.000 0.859 189 V CB 1.638 33.470 31.823 0.015 0.000 0.988 189 V HN 0.541 nan 8.190 nan 0.000 0.431 190 H N 5.028 124.035 119.070 -0.105 0.000 2.964 190 H HA 0.083 4.582 4.556 -0.095 0.000 0.328 190 H C 1.730 176.966 175.328 -0.154 0.000 1.030 190 H CA 0.322 56.261 56.048 -0.182 0.000 1.445 190 H CB 0.635 30.268 29.762 -0.215 0.000 1.449 190 H HN 0.906 nan 8.280 nan 0.000 0.581 191 H N 3.315 122.625 119.070 0.401 0.000 2.321 191 H HA -0.179 4.321 4.556 -0.093 0.000 0.295 191 H C 1.710 177.090 175.328 0.087 0.000 1.102 191 H CA 1.620 57.782 56.048 0.189 0.000 1.266 191 H CB -0.568 29.263 29.762 0.115 0.000 1.363 191 H HN 0.438 nan 8.280 nan 0.000 0.492 192 V N 1.700 121.566 119.914 -0.079 0.000 2.252 192 V HA -0.370 3.693 4.120 -0.094 0.000 0.255 192 V C 2.811 178.845 176.094 -0.099 0.000 1.071 192 V CA 2.811 65.008 62.300 -0.172 0.000 1.050 192 V CB -1.092 30.409 31.823 -0.537 0.000 0.654 192 V HN 0.607 nan 8.190 nan 0.000 0.448 193 T N 0.212 114.695 114.554 -0.120 0.000 2.643 193 T HA -0.188 4.105 4.350 -0.094 0.000 0.264 193 T C 1.892 176.603 174.700 0.019 0.000 1.045 193 T CA 1.905 63.981 62.100 -0.040 0.000 1.155 193 T CB -0.529 68.325 68.868 -0.024 0.000 0.863 193 T HN 0.336 nan 8.240 nan 0.000 0.420 194 V N 2.206 122.153 119.914 0.055 0.000 2.250 194 V HA -0.249 3.814 4.120 -0.094 0.000 0.250 194 V C 2.720 178.862 176.094 0.080 0.000 1.060 194 V CA 2.258 64.608 62.300 0.083 0.000 1.030 194 V CB -1.384 30.500 31.823 0.102 0.000 0.643 194 V HN 0.471 nan 8.190 nan 0.000 0.445 195 S N 1.433 117.182 115.700 0.082 0.000 2.354 195 S HA -0.258 4.155 4.470 -0.094 0.000 0.219 195 S C 1.936 176.562 174.600 0.042 0.000 1.035 195 S CA 1.939 60.179 58.200 0.068 0.000 1.037 195 S CB -0.557 62.696 63.200 0.088 0.000 0.956 195 S HN 0.789 nan 8.310 nan 0.000 0.428 196 R N 0.941 121.455 120.500 0.024 0.000 2.346 196 R HA 0.218 4.502 4.340 -0.094 0.000 0.199 196 R C 1.114 177.420 176.300 0.010 0.000 1.015 196 R CA 0.528 56.633 56.100 0.007 0.000 1.058 196 R CB -0.260 30.031 30.300 -0.016 0.000 0.921 196 R HN 0.279 nan 8.270 nan 0.000 0.475 197 V N -0.630 119.298 119.914 0.024 0.000 3.359 197 V HA 0.078 4.141 4.120 -0.094 0.000 0.245 197 V C 1.458 177.569 176.094 0.027 0.000 1.247 197 V CA 0.097 62.414 62.300 0.028 0.000 1.145 197 V CB 0.419 32.267 31.823 0.041 0.000 0.906 197 V HN 0.283 nan 8.190 nan 0.000 0.464 198 L N 0.522 121.766 121.223 0.035 0.000 2.217 198 L HA 0.084 4.368 4.340 -0.094 0.000 0.211 198 L C 2.617 179.492 176.870 0.008 0.000 1.107 198 L CA 2.016 56.865 54.840 0.016 0.000 0.783 198 L CB -1.364 40.718 42.059 0.038 0.000 0.919 198 L HN 0.370 nan 8.230 nan 0.000 0.442 199 A N -0.368 122.461 122.820 0.016 0.000 1.865 199 A HA -0.294 3.969 4.320 -0.094 0.000 0.217 199 A C 2.450 180.038 177.584 0.007 0.000 1.191 199 A CA 2.196 54.240 52.037 0.012 0.000 0.623 199 A CB -1.304 17.703 19.000 0.012 0.000 0.826 199 A HN 0.603 nan 8.150 nan 0.000 0.444 200 C N -0.848 118.456 119.300 0.007 0.000 2.522 200 C HA 0.567 4.970 4.460 -0.094 0.000 0.271 200 C C 2.361 177.355 174.990 0.006 0.000 1.425 200 C CA 0.933 59.955 59.018 0.006 0.000 1.751 200 C CB -1.208 26.536 27.740 0.007 0.000 1.775 200 C HN 0.529 nan 8.230 nan 0.000 0.557 201 L N -0.790 120.433 121.223 -0.001 0.000 2.379 201 L HA 0.103 4.386 4.340 -0.094 0.000 0.190 201 L C 2.491 179.367 176.870 0.009 0.000 1.111 201 L CA 0.805 55.642 54.840 -0.005 0.000 0.820 201 L CB -1.108 40.924 42.059 -0.046 0.000 1.046 201 L HN 0.176 nan 8.230 nan 0.000 0.485 202 K N 0.624 121.027 120.400 0.005 0.000 2.189 202 K HA -0.262 4.002 4.320 -0.094 0.000 0.207 202 K C 2.349 178.963 176.600 0.023 0.000 1.046 202 K CA 1.588 57.892 56.287 0.029 0.000 0.928 202 K CB 0.007 32.519 32.500 0.019 0.000 0.720 202 K HN 0.144 nan 8.250 nan 0.000 0.458 203 R N 0.454 120.961 120.500 0.011 0.000 2.065 203 R HA -0.126 4.158 4.340 -0.094 0.000 0.224 203 R C 1.864 178.167 176.300 0.005 0.000 1.161 203 R CA 1.501 57.603 56.100 0.004 0.000 0.923 203 R CB -0.251 30.051 30.300 0.003 0.000 0.822 203 R HN 0.073 nan 8.270 nan 0.000 0.437 204 E N 0.408 120.614 120.200 0.010 0.000 2.119 204 E HA -0.253 4.040 4.350 -0.094 0.000 0.221 204 E C 1.109 177.718 176.600 0.015 0.000 1.062 204 E CA 1.708 58.116 56.400 0.014 0.000 0.894 204 E CB -0.134 29.578 29.700 0.020 0.000 0.785 204 E HN 0.459 nan 8.360 nan 0.000 0.472 205 N N -3.080 115.640 118.700 0.033 0.000 2.462 205 N HA -0.069 4.614 4.740 -0.094 0.000 0.297 205 N C 0.994 176.581 175.510 0.129 0.000 1.587 205 N CA 0.729 53.805 53.050 0.043 0.000 3.051 205 N CB -0.811 37.679 38.487 0.004 0.000 1.585 205 N HN 0.052 nan 8.380 nan 0.000 1.108 206 I N 0.923 121.550 120.570 0.094 0.000 2.110 206 I HA -0.206 3.908 4.170 -0.094 0.000 0.226 206 I C 1.084 177.264 176.117 0.105 0.000 1.001 206 I CA 1.376 62.728 61.300 0.086 0.000 1.309 206 I CB -0.247 37.769 38.000 0.026 0.000 1.022 206 I HN 0.051 nan 8.210 nan 0.000 0.384 207 L N 0.717 121.950 121.223 0.015 0.000 2.333 207 L HA 0.392 4.676 4.340 -0.094 0.000 0.280 207 L C -1.205 175.642 176.870 -0.039 0.000 1.004 207 L CA -0.535 54.240 54.840 -0.108 0.000 0.820 207 L CB 1.618 43.495 42.059 -0.305 0.000 1.247 207 L HN 0.164 nan 8.230 nan 0.000 0.416 208 D N 3.181 123.562 120.400 -0.031 0.000 2.278 208 D HA 0.216 4.800 4.640 -0.094 0.000 0.245 208 D C 0.082 176.346 176.300 -0.061 0.000 1.052 208 D CA -0.305 53.715 54.000 0.033 0.000 0.834 208 D CB 1.863 42.812 40.800 0.249 0.000 1.194 208 D HN 0.405 nan 8.370 nan 0.000 0.481 209 K N 2.110 122.487 120.400 -0.038 0.000 2.374 209 K HA 0.092 4.355 4.320 -0.094 0.000 0.196 209 K C 0.184 176.797 176.600 0.022 0.000 1.023 209 K CA -0.059 56.218 56.287 -0.017 0.000 1.103 209 K CB -0.005 32.502 32.500 0.011 0.000 0.848 209 K HN 0.464 nan 8.250 nan 0.000 0.528 210 K N 3.208 123.625 120.400 0.028 0.000 2.302 210 K HA -0.235 4.029 4.320 -0.094 0.000 0.243 210 K C 0.003 176.622 176.600 0.032 0.000 1.286 210 K CA 1.750 58.058 56.287 0.035 0.000 1.265 210 K CB -1.652 30.876 32.500 0.047 0.000 0.722 210 K HN 0.538 nan 8.250 nan 0.000 0.532 211 K N 0.574 120.992 120.400 0.031 0.000 2.128 211 K HA -0.289 3.975 4.320 -0.094 0.000 0.209 211 K C 0.611 177.230 176.600 0.031 0.000 1.577 211 K CA 1.102 57.406 56.287 0.029 0.000 0.659 211 K CB -1.098 31.416 32.500 0.023 0.000 0.684 211 K HN 0.763 nan 8.250 nan 0.000 0.906 212 N N 1.600 120.316 118.700 0.026 0.000 2.760 212 N HA -0.097 4.587 4.740 -0.094 0.000 0.200 212 N C -0.316 175.209 175.510 0.025 0.000 1.306 212 N CA 1.095 54.160 53.050 0.025 0.000 0.957 212 N CB -0.203 38.295 38.487 0.019 0.000 1.041 212 N HN 0.225 nan 8.380 nan 0.000 0.448 213 K N 0.663 121.078 120.400 0.026 0.000 2.463 213 K HA 0.448 4.711 4.320 -0.094 0.000 0.255 213 K C -0.479 176.128 176.600 0.011 0.000 0.942 213 K CA -0.400 55.897 56.287 0.017 0.000 0.814 213 K CB 1.637 34.143 32.500 0.011 0.000 1.122 213 K HN -0.086 nan 8.250 nan 0.000 0.425 214 I N 5.132 125.709 120.570 0.012 0.000 2.581 214 I HA 0.323 4.436 4.170 -0.094 0.000 0.288 214 I C 0.013 176.071 176.117 -0.097 0.000 1.047 214 I CA -0.505 60.782 61.300 -0.022 0.000 1.374 214 I CB 0.632 38.657 38.000 0.042 0.000 1.423 214 I HN 0.518 nan 8.210 nan 0.000 0.549 215 I N 5.376 125.810 120.570 -0.227 0.000 2.642 215 I HA 0.197 4.310 4.170 -0.094 0.000 0.273 215 I C -0.635 175.042 176.117 -0.732 0.000 1.208 215 I CA -0.479 60.552 61.300 -0.448 0.000 1.037 215 I CB 1.121 38.832 38.000 -0.482 0.000 1.253 215 I HN 0.089 nan 8.210 nan 0.000 0.504 216 V N 4.963 124.633 119.914 -0.407 0.000 2.470 216 V HA 0.094 4.157 4.120 -0.094 0.000 0.276 216 V C -0.082 175.841 176.094 -0.285 0.000 1.040 216 V CA 0.503 62.625 62.300 -0.297 0.000 1.008 216 V CB 0.418 32.182 31.823 -0.097 0.000 0.990 216 V HN 0.527 nan 8.190 nan 0.000 0.477 217 Y N 4.117 124.435 120.300 0.030 0.000 2.801 217 Y HA 0.459 4.953 4.550 -0.094 0.000 0.318 217 Y C 0.809 176.734 175.900 0.042 0.000 1.073 217 Y CA -0.445 57.678 58.100 0.037 0.000 1.360 217 Y CB 0.311 38.778 38.460 0.012 0.000 1.220 217 Y HN 0.670 nan 8.280 nan 0.000 0.536 218 N N 1.011 119.797 118.700 0.143 0.000 4.650 218 N HA -0.072 4.612 4.740 -0.094 0.000 0.147 218 N C -0.156 175.398 175.510 0.072 0.000 1.331 218 N CA -0.081 53.037 53.050 0.114 0.000 0.997 218 N CB -0.302 38.245 38.487 0.099 0.000 1.701 218 N HN 0.322 nan 8.380 nan 0.000 0.857 219 L N 2.633 123.885 121.223 0.047 0.000 2.056 219 L HA 0.291 4.575 4.340 -0.094 0.000 0.207 219 L C 1.976 178.882 176.870 0.060 0.000 1.078 219 L CA 2.806 57.632 54.840 -0.024 0.000 0.749 219 L CB -0.777 41.111 42.059 -0.285 0.000 0.901 219 L HN 0.518 nan 8.230 nan 0.000 0.433 220 G N -0.616 108.221 108.800 0.061 0.000 2.545 220 G HA2 -0.411 3.493 3.960 -0.094 0.000 0.217 220 G HA3 -0.411 3.493 3.960 -0.094 0.000 0.217 220 G C 1.478 176.427 174.900 0.082 0.000 1.218 220 G CA 1.004 46.146 45.100 0.069 0.000 0.787 220 G HN 0.510 nan 8.290 nan 0.000 0.571 221 E N -0.019 120.224 120.200 0.071 0.000 2.268 221 E HA -0.052 4.241 4.350 -0.094 0.000 0.195 221 E C 2.275 178.950 176.600 0.124 0.000 0.995 221 E CA 0.512 56.969 56.400 0.094 0.000 0.836 221 E CB -0.339 29.391 29.700 0.050 0.000 0.763 221 E HN 0.312 nan 8.360 nan 0.000 0.491 222 L N 1.048 122.332 121.223 0.102 0.000 2.043 222 L HA -0.175 4.108 4.340 -0.094 0.000 0.212 222 L C 2.114 179.034 176.870 0.083 0.000 1.075 222 L CA 2.099 57.006 54.840 0.112 0.000 0.752 222 L CB -0.337 41.803 42.059 0.135 0.000 0.891 222 L HN 0.089 nan 8.230 nan 0.000 0.432 223 K N -2.108 118.326 120.400 0.056 0.000 2.323 223 K HA -0.141 4.122 4.320 -0.094 0.000 0.197 223 K C 2.197 178.736 176.600 -0.101 0.000 1.043 223 K CA 0.380 56.563 56.287 -0.173 0.000 0.997 223 K CB -0.302 32.107 32.500 -0.151 0.000 0.807 223 K HN 0.607 nan 8.250 nan 0.000 0.497 224 H N 1.169 120.200 119.070 -0.066 0.000 2.289 224 H HA -0.150 4.349 4.556 -0.094 0.000 0.296 224 H C 1.673 176.966 175.328 -0.058 0.000 1.091 224 H CA 1.894 57.912 56.048 -0.050 0.000 1.274 224 H CB 0.038 29.787 29.762 -0.021 0.000 1.364 224 H HN 0.183 nan 8.280 nan 0.000 0.490 225 L N 1.397 122.533 121.223 -0.146 0.000 2.478 225 L HA -0.017 4.267 4.340 -0.094 0.000 0.223 225 L C 1.560 178.334 176.870 -0.160 0.000 1.140 225 L CA 0.327 55.051 54.840 -0.195 0.000 0.842 225 L CB -0.014 42.023 42.059 -0.036 0.000 0.953 225 L HN 0.245 nan 8.230 nan 0.000 0.452 226 S N 0.000 115.601 115.700 -0.164 0.000 2.498 226 S HA 0.000 4.414 4.470 -0.094 0.000 0.327 226 S CA 0.000 58.098 58.200 -0.170 0.000 1.107 226 S CB 0.000 63.063 63.200 -0.229 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517