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 1nzr_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNMVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.542 177.584 -0.069 0.000 1.274 1 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 E N -1.638 118.541 120.200 -0.034 0.000 4.665 2 E HA -0.389 nan 4.350 nan 0.000 0.181 2 E C -0.453 176.174 176.600 0.045 0.000 1.307 2 E CA 2.188 58.590 56.400 0.005 0.000 2.299 2 E CB -0.920 28.777 29.700 -0.004 0.000 1.862 2 E HN 0.668 9.012 8.360 -0.027 0.000 0.373 3 c N 1.302 119.888 118.600 -0.023 0.000 2.548 3 c HA 0.326 nan 4.570 nan 0.000 0.297 3 c C -1.795 172.011 174.090 -0.474 0.000 1.422 3 c CA -1.299 55.026 56.329 -0.007 0.000 1.785 3 c CB -0.818 41.698 42.510 0.010 0.000 2.593 3 c HN -0.087 8.057 8.230 -0.066 0.047 0.545 4 S N -1.303 114.090 115.700 -0.511 0.000 2.588 4 S HA 0.647 nan 4.470 nan 0.000 0.275 4 S C -2.059 172.249 174.600 -0.487 0.000 1.130 4 S CA -1.115 56.681 58.200 -0.672 0.000 0.855 4 S CB 2.933 65.911 63.200 -0.371 0.000 1.116 4 S HN -0.699 7.374 8.310 -0.266 0.077 0.472 5 V N -0.412 119.236 119.914 -0.444 0.000 3.087 5 V HA 0.375 nan 4.120 nan 0.000 0.306 5 V C -2.286 173.691 176.094 -0.195 0.000 1.187 5 V CA -1.523 60.648 62.300 -0.215 0.000 0.999 5 V CB 4.648 36.415 31.823 -0.092 0.000 1.049 5 V HN 0.348 8.224 8.190 -0.523 0.000 0.431 6 D N 5.937 126.258 120.400 -0.132 0.000 2.303 6 D HA 0.762 nan 4.640 nan 0.000 0.236 6 D C -1.292 174.944 176.300 -0.106 0.000 1.068 6 D CA -0.406 53.529 54.000 -0.107 0.000 0.830 6 D CB 1.397 42.158 40.800 -0.066 0.000 1.109 6 D HN 0.069 8.377 8.370 -0.103 0.000 0.496 7 I N 3.589 124.086 120.570 -0.123 0.000 2.530 7 I HA 0.368 nan 4.170 nan 0.000 0.297 7 I C -1.499 174.616 176.117 -0.004 0.000 1.011 7 I CA -2.306 58.917 61.300 -0.128 0.000 1.107 7 I CB 1.794 39.598 38.000 -0.327 0.000 1.285 7 I HN 0.918 8.952 8.210 -0.116 0.106 0.436 8 Q N 2.969 122.816 119.800 0.078 0.000 2.356 8 Q HA 0.658 nan 4.340 nan 0.000 0.270 8 Q C -1.362 174.764 176.000 0.209 0.000 1.058 8 Q CA -1.105 54.775 55.803 0.130 0.000 0.802 8 Q CB 4.004 32.800 28.738 0.098 0.000 1.303 8 Q HN 0.790 9.469 8.270 0.086 -0.357 0.444 9 G N 1.369 110.243 108.800 0.122 0.000 2.530 9 G HA2 0.674 nan 3.960 nan 0.000 0.316 9 G HA3 0.674 nan 3.960 nan 0.000 0.316 9 G C -2.547 172.255 174.900 -0.164 0.000 1.298 9 G CA -1.135 43.832 45.100 -0.222 0.000 0.948 9 G HN 0.115 8.487 8.290 0.137 0.000 0.486 10 N N 2.564 121.205 118.700 -0.097 0.000 2.879 10 N HA 0.186 nan 4.740 nan 0.000 0.329 10 N C 0.978 176.547 175.510 0.098 0.000 1.337 10 N CA -1.889 51.194 53.050 0.055 0.000 0.844 10 N CB 1.849 40.366 38.487 0.050 0.000 1.236 10 N HN -0.041 8.219 8.380 -0.200 0.000 0.601 11 D N -2.611 117.862 120.400 0.123 0.000 2.349 11 D HA -0.024 nan 4.640 nan 0.000 0.224 11 D C 0.288 176.582 176.300 -0.010 0.000 1.029 11 D CA 2.365 56.408 54.000 0.072 0.000 0.879 11 D CB -1.197 39.642 40.800 0.065 0.000 0.906 11 D HN 0.229 8.672 8.370 0.123 0.000 0.528 12 Q N -2.055 117.726 119.800 -0.031 0.000 2.360 12 Q HA 0.015 nan 4.340 nan 0.000 0.202 12 Q C 0.123 176.053 176.000 -0.116 0.000 0.915 12 Q CA -1.027 54.741 55.803 -0.057 0.000 0.943 12 Q CB 0.083 28.798 28.738 -0.039 0.000 1.064 12 Q HN -0.183 8.337 8.270 -0.018 -0.261 0.511 13 M N -2.504 116.990 119.600 -0.177 0.000 2.417 13 M HA -0.536 nan 4.480 nan 0.000 0.205 13 M C -1.902 174.198 176.300 -0.335 0.000 0.452 13 M CA 1.243 56.348 55.300 -0.324 0.000 0.512 13 M CB -1.367 31.027 32.600 -0.344 0.000 1.774 13 M HN -0.512 7.658 8.290 -0.129 0.043 0.874 14 Q N -3.904 115.703 119.800 -0.322 0.000 2.495 14 Q HA 0.329 nan 4.340 nan 0.000 0.287 14 Q C -1.880 173.931 176.000 -0.315 0.000 1.078 14 Q CA -1.791 53.846 55.803 -0.277 0.000 0.793 14 Q CB 4.486 33.157 28.738 -0.112 0.000 1.459 14 Q HN -0.778 7.502 8.270 -0.280 -0.177 0.422 15 F N -0.434 119.475 119.950 -0.068 0.000 2.470 15 F HA 0.383 nan 4.527 nan 0.000 0.329 15 F C 0.516 176.329 175.800 0.020 0.000 1.072 15 F CA -1.964 56.025 58.000 -0.018 0.000 0.989 15 F CB 1.367 40.442 39.000 0.124 0.000 1.193 15 F HN 0.168 8.466 8.300 -0.004 0.000 0.481 16 N N -0.399 118.447 118.700 0.242 0.000 2.571 16 N HA -0.206 nan 4.740 nan 0.000 0.189 16 N C -0.694 174.902 175.510 0.142 0.000 1.154 16 N CA 1.032 54.167 53.050 0.141 0.000 0.907 16 N CB 0.360 38.901 38.487 0.091 0.000 0.977 16 N HN 0.244 8.782 8.380 0.264 0.000 0.449 17 T N -1.081 113.598 114.554 0.210 0.000 2.853 17 T HA 0.131 nan 4.350 nan 0.000 0.311 17 T C -2.295 172.628 174.700 0.371 0.000 1.307 17 T CA -0.130 62.099 62.100 0.215 0.000 1.019 17 T CB 1.369 70.327 68.868 0.149 0.000 1.264 17 T HN -0.535 7.828 8.240 0.300 0.057 0.497 18 N N 1.018 119.896 118.700 0.297 0.000 2.299 18 N HA 0.192 nan 4.740 nan 0.000 0.246 18 N C -2.134 173.499 175.510 0.205 0.000 1.254 18 N CA -0.139 53.038 53.050 0.212 0.000 0.879 18 N CB 1.515 40.046 38.487 0.073 0.000 1.214 18 N HN 0.207 8.715 8.380 0.213 0.000 0.510 19 A N -1.129 121.913 122.820 0.369 0.000 2.512 19 A HA 0.550 nan 4.320 nan 0.000 0.294 19 A C -2.578 175.163 177.584 0.262 0.000 1.054 19 A CA 0.559 52.780 52.037 0.307 0.000 0.756 19 A CB 2.517 21.610 19.000 0.154 0.000 1.293 19 A HN -0.249 8.135 8.150 0.391 0.000 0.395 20 I N 2.056 122.777 120.570 0.252 0.000 2.498 20 I HA 0.392 nan 4.170 nan 0.000 0.290 20 I C -1.584 174.567 176.117 0.057 0.000 1.032 20 I CA -1.315 60.050 61.300 0.109 0.000 1.073 20 I CB 3.882 41.899 38.000 0.028 0.000 1.251 20 I HN 0.176 8.588 8.210 0.337 0.000 0.426 21 T N 3.125 117.684 114.554 0.008 0.000 2.807 21 T HA 0.509 nan 4.350 nan 0.000 0.279 21 T C -0.560 174.042 174.700 -0.164 0.000 0.993 21 T CA -2.055 60.017 62.100 -0.045 0.000 0.970 21 T CB 1.150 70.017 68.868 -0.002 0.000 0.950 21 T HN -0.278 7.982 8.240 0.034 0.000 0.441 22 V N 5.043 124.773 119.914 -0.307 0.000 2.465 22 V HA 0.148 nan 4.120 nan 0.000 0.279 22 V C -1.036 174.945 176.094 -0.189 0.000 1.045 22 V CA -0.673 61.339 62.300 -0.481 0.000 0.938 22 V CB 1.124 32.546 31.823 -0.669 0.000 0.986 22 V HN 1.029 8.967 8.190 -0.231 0.114 0.467 23 D N 5.180 125.518 120.400 -0.103 0.000 2.304 23 D HA 0.095 nan 4.640 nan 0.000 0.250 23 D C 0.795 177.068 176.300 -0.044 0.000 1.107 23 D CA -0.022 53.954 54.000 -0.040 0.000 0.885 23 D CB 1.502 42.303 40.800 0.002 0.000 1.192 23 D HN 0.350 8.677 8.370 -0.072 0.000 0.436 24 K N 6.831 127.212 120.400 -0.030 0.000 2.218 24 K HA -0.379 nan 4.320 nan 0.000 0.205 24 K C 0.649 177.240 176.600 -0.015 0.000 1.046 24 K CA 2.889 59.163 56.287 -0.021 0.000 0.933 24 K CB 0.138 32.633 32.500 -0.008 0.000 0.728 24 K HN 0.374 8.609 8.250 -0.024 0.000 0.454 25 S N -3.157 112.538 115.700 -0.009 0.000 2.561 25 S HA -0.057 nan 4.470 nan 0.000 0.225 25 S C 0.401 174.997 174.600 -0.006 0.000 0.977 25 S CA 0.849 59.046 58.200 -0.006 0.000 0.926 25 S CB 0.292 63.491 63.200 -0.002 0.000 0.769 25 S HN -0.681 7.851 8.310 -0.007 -0.227 0.533 26 c N 2.814 121.411 118.600 -0.005 0.000 2.637 26 c HA -0.013 nan 4.570 nan 0.000 0.418 26 c C 0.948 175.026 174.090 -0.019 0.000 1.319 26 c CA 2.046 58.375 56.329 -0.000 0.000 1.949 26 c CB 0.508 43.044 42.510 0.043 0.000 2.639 26 c HN -0.159 7.897 8.230 -0.012 0.167 0.594 27 K N 1.433 121.817 120.400 -0.026 0.000 2.137 27 K HA -0.072 nan 4.320 nan 0.000 0.202 27 K C -0.335 176.233 176.600 -0.052 0.000 1.052 27 K CA 1.818 58.086 56.287 -0.032 0.000 0.961 27 K CB 0.336 32.819 32.500 -0.029 0.000 0.741 27 K HN 0.477 8.712 8.250 -0.025 0.000 0.452 28 Q N -4.331 115.423 119.800 -0.077 0.000 2.484 28 Q HA 0.614 nan 4.340 nan 0.000 0.285 28 Q C -1.616 174.283 176.000 -0.167 0.000 1.097 28 Q CA -1.763 53.954 55.803 -0.144 0.000 0.802 28 Q CB 3.700 32.361 28.738 -0.128 0.000 1.444 28 Q HN -0.658 7.575 8.270 -0.062 0.000 0.429 29 F N 0.464 120.057 119.950 -0.596 0.000 2.569 29 F HA 0.507 nan 4.527 nan 0.000 0.312 29 F C -2.278 173.154 175.800 -0.614 0.000 1.109 29 F CA -0.758 56.867 58.000 -0.625 0.000 0.919 29 F CB 4.605 43.115 39.000 -0.817 0.000 1.211 29 F HN 0.578 8.538 8.300 -0.566 0.000 0.446 30 T N 7.686 121.698 114.554 -0.904 0.000 2.823 30 T HA 0.594 nan 4.350 nan 0.000 0.279 30 T C -1.980 172.357 174.700 -0.605 0.000 0.998 30 T CA -0.835 60.928 62.100 -0.562 0.000 0.994 30 T CB 1.723 70.352 68.868 -0.398 0.000 0.960 30 T HN 0.615 8.024 8.240 -1.201 0.111 0.448 31 V N 4.671 124.432 119.914 -0.255 0.000 2.407 31 V HA 0.358 nan 4.120 nan 0.000 0.291 31 V C -1.391 174.614 176.094 -0.148 0.000 1.018 31 V CA -1.057 61.127 62.300 -0.194 0.000 0.842 31 V CB 1.506 33.293 31.823 -0.059 0.000 0.996 31 V HN 0.607 8.722 8.190 -0.125 0.000 0.426 32 N N 7.891 126.494 118.700 -0.162 0.000 2.420 32 N HA 0.575 nan 4.740 nan 0.000 0.249 32 N C -2.213 173.251 175.510 -0.076 0.000 1.033 32 N CA -0.280 52.707 53.050 -0.105 0.000 0.944 32 N CB 1.089 39.514 38.487 -0.104 0.000 1.113 32 N HN 0.529 8.788 8.380 -0.202 0.000 0.502 33 L N 6.123 127.327 121.223 -0.033 0.000 2.317 33 L HA 0.765 nan 4.340 nan 0.000 0.281 33 L C -2.382 174.525 176.870 0.061 0.000 1.024 33 L CA -1.698 53.149 54.840 0.013 0.000 0.810 33 L CB 3.024 45.114 42.059 0.051 0.000 1.240 33 L HN 0.730 8.947 8.230 -0.023 0.000 0.427 34 S N 5.045 120.801 115.700 0.093 0.000 2.632 34 S HA 0.675 nan 4.470 nan 0.000 0.289 34 S C -1.996 172.732 174.600 0.214 0.000 1.115 34 S CA -1.512 56.764 58.200 0.126 0.000 0.889 34 S CB 2.823 66.073 63.200 0.083 0.000 1.116 34 S HN 0.515 8.881 8.310 0.094 0.000 0.486 35 H N 1.836 120.972 119.070 0.110 0.000 2.791 35 H HA 0.563 nan 4.556 nan 0.000 0.272 35 H C -2.370 173.005 175.328 0.077 0.000 1.188 35 H CA -3.171 52.958 56.048 0.135 0.000 1.436 35 H CB 1.368 31.203 29.762 0.122 0.000 1.467 35 H HN 0.045 8.465 8.280 0.234 0.000 0.500 36 P HA -0.115 nan 4.420 nan 0.000 0.266 36 P C -0.330 177.113 177.300 0.238 0.000 1.195 36 P CA 0.180 63.390 63.100 0.183 0.000 0.768 36 P CB 0.597 32.373 31.700 0.126 0.000 0.838 37 G N 1.962 110.821 108.800 0.097 0.000 2.334 37 G HA2 -0.186 nan 3.960 nan 0.000 0.315 37 G HA3 -0.186 nan 3.960 nan 0.000 0.315 37 G C -1.541 173.336 174.900 -0.038 0.000 1.284 37 G CA -0.510 44.620 45.100 0.051 0.000 0.985 37 G HN -0.240 8.086 8.290 0.060 0.000 0.504 38 N N -0.688 117.982 118.700 -0.051 0.000 2.297 38 N HA 0.151 nan 4.740 nan 0.000 0.208 38 N C 0.231 175.685 175.510 -0.093 0.000 1.176 38 N CA -0.073 52.940 53.050 -0.063 0.000 0.882 38 N CB 2.310 40.779 38.487 -0.030 0.000 1.134 38 N HN 0.260 9.085 8.380 -0.021 -0.458 0.489 39 L N 2.924 124.086 121.223 -0.102 0.000 2.417 39 L HA 0.203 nan 4.340 nan 0.000 0.268 39 L C -1.708 175.075 176.870 -0.145 0.000 1.158 39 L CA -1.614 53.169 54.840 -0.094 0.000 0.819 39 L CB -0.243 41.785 42.059 -0.052 0.000 1.112 39 L HN -0.881 7.660 8.230 -0.086 -0.362 0.458 40 P HA 0.031 nan 4.420 nan 0.000 0.271 40 P C 0.144 177.414 177.300 -0.051 0.000 1.218 40 P CA -0.720 62.341 63.100 -0.065 0.000 0.780 40 P CB 0.841 32.529 31.700 -0.020 0.000 0.901 41 K N 1.701 122.088 120.400 -0.022 0.000 2.286 41 K HA -0.463 nan 4.320 nan 0.000 0.203 41 K C 1.030 177.718 176.600 0.146 0.000 1.045 41 K CA 3.660 59.971 56.287 0.040 0.000 0.935 41 K CB -0.131 32.418 32.500 0.082 0.000 0.737 41 K HN 0.679 8.914 8.250 -0.024 0.000 0.460 42 N N -4.591 114.199 118.700 0.150 0.000 2.515 42 N HA -0.139 nan 4.740 nan 0.000 0.185 42 N C 0.361 176.063 175.510 0.321 0.000 1.109 42 N CA 1.759 54.963 53.050 0.257 0.000 0.903 42 N CB -0.484 38.097 38.487 0.156 0.000 0.969 42 N HN -0.069 8.330 8.380 0.088 0.034 0.450 43 V N -2.321 117.679 119.914 0.143 0.000 3.359 43 V HA 0.139 nan 4.120 nan 0.000 0.245 43 V C -1.479 174.495 176.094 -0.201 0.000 1.247 43 V CA 1.822 64.180 62.300 0.096 0.000 1.145 43 V CB 1.978 33.831 31.823 0.049 0.000 0.906 43 V HN -0.339 7.722 8.190 0.057 0.163 0.464 44 M N -0.001 119.399 119.600 -0.333 0.000 3.568 44 M HA 0.300 nan 4.480 nan 0.000 0.386 44 M C -2.193 173.794 176.300 -0.521 0.000 1.765 44 M CA -1.799 53.222 55.300 -0.466 0.000 0.568 44 M CB 1.352 33.844 32.600 -0.180 0.000 1.428 44 M HN 0.093 8.274 8.290 -0.181 0.000 0.493 45 G N 0.360 108.741 108.800 -0.699 0.000 2.378 45 G HA2 0.062 nan 3.960 nan 0.000 0.255 45 G HA3 0.062 nan 3.960 nan 0.000 0.255 45 G C -0.817 174.038 174.900 -0.076 0.000 1.270 45 G CA -0.095 44.911 45.100 -0.156 0.000 0.876 45 G HN -0.400 7.194 8.290 -1.161 0.000 0.521 46 H N 3.512 122.689 119.070 0.178 0.000 2.690 46 H HA 0.400 nan 4.556 nan 0.000 0.368 46 H C -1.487 173.982 175.328 0.234 0.000 1.150 46 H CA -1.768 54.383 56.048 0.171 0.000 1.174 46 H CB 3.854 33.639 29.762 0.039 0.000 1.684 46 H HN 0.545 8.824 8.280 0.176 0.106 0.538 47 N N -0.383 118.565 118.700 0.412 0.000 2.525 47 N HA 0.577 nan 4.740 nan 0.000 0.270 47 N C -1.766 173.935 175.510 0.318 0.000 1.321 47 N CA -1.331 51.908 53.050 0.314 0.000 0.797 47 N CB 3.263 41.916 38.487 0.277 0.000 1.529 47 N HN -0.095 8.554 8.380 0.448 0.000 0.491 48 M N 1.499 121.214 119.600 0.192 0.000 2.114 48 M HA 0.309 nan 4.480 nan 0.000 0.332 48 M C -2.208 174.092 176.300 0.000 0.000 1.014 48 M CA -1.679 53.673 55.300 0.087 0.000 0.956 48 M CB 1.312 33.890 32.600 -0.037 0.000 1.551 48 M HN 0.519 8.903 8.290 0.157 0.000 0.427 49 V N 7.210 127.018 119.914 -0.176 0.000 2.487 49 V HA 0.723 nan 4.120 nan 0.000 0.298 49 V C -1.956 173.805 176.094 -0.555 0.000 1.028 49 V CA -1.440 60.654 62.300 -0.343 0.000 0.860 49 V CB 1.744 33.278 31.823 -0.482 0.000 0.991 49 V HN 0.771 8.830 8.190 -0.219 0.000 0.427 50 L N 7.126 128.168 121.223 -0.300 0.000 2.331 50 L HA 0.939 nan 4.340 nan 0.000 0.275 50 L C -2.147 174.701 176.870 -0.037 0.000 1.022 50 L CA -1.679 53.046 54.840 -0.191 0.000 0.812 50 L CB 3.117 45.023 42.059 -0.255 0.000 1.257 50 L HN 0.653 8.761 8.230 -0.203 0.000 0.435 51 S N 2.960 118.766 115.700 0.177 0.000 2.694 51 S HA 0.430 nan 4.470 nan 0.000 0.273 51 S C -1.692 173.108 174.600 0.333 0.000 1.180 51 S CA -0.634 57.721 58.200 0.258 0.000 0.864 51 S CB 1.706 65.102 63.200 0.328 0.000 1.198 51 S HN 0.331 8.789 8.310 0.246 0.000 0.499 52 T N -5.124 109.565 114.554 0.225 0.000 2.882 52 T HA 0.368 nan 4.350 nan 0.000 0.287 52 T C 0.939 175.662 174.700 0.037 0.000 1.014 52 T CA -1.434 60.695 62.100 0.049 0.000 1.049 52 T CB 1.291 70.133 68.868 -0.042 0.000 1.001 52 T HN 0.374 8.727 8.240 0.188 0.000 0.525 53 A N 2.558 125.352 122.820 -0.044 0.000 1.892 53 A HA -0.382 nan 4.320 nan 0.000 0.218 53 A C 1.168 178.719 177.584 -0.055 0.000 1.188 53 A CA 3.291 55.301 52.037 -0.045 0.000 0.631 53 A CB -0.618 18.338 19.000 -0.072 0.000 0.822 53 A HN 0.488 8.462 8.150 -0.128 0.099 0.447 54 A N -5.242 117.545 122.820 -0.055 0.000 2.121 54 A HA -0.144 nan 4.320 nan 0.000 0.218 54 A C 0.929 178.491 177.584 -0.036 0.000 1.154 54 A CA 2.173 54.181 52.037 -0.048 0.000 0.679 54 A CB -0.627 18.348 19.000 -0.043 0.000 0.795 54 A HN 0.279 8.388 8.150 -0.069 0.000 0.458 55 D N -1.860 118.532 120.400 -0.014 0.000 2.355 55 D HA 0.179 nan 4.640 nan 0.000 0.206 55 D C 1.378 177.668 176.300 -0.015 0.000 1.010 55 D CA 1.163 55.167 54.000 0.007 0.000 0.875 55 D CB 0.966 41.801 40.800 0.058 0.000 0.966 55 D HN -0.684 7.519 8.370 -0.002 0.166 0.512 56 M N 1.395 120.951 119.600 -0.072 0.000 2.147 56 M HA -0.635 nan 4.480 nan 0.000 0.253 56 M C 1.185 177.271 176.300 -0.356 0.000 1.075 56 M CA 4.460 59.548 55.300 -0.352 0.000 1.085 56 M CB -0.042 32.234 32.600 -0.540 0.000 1.305 56 M HN -0.462 7.807 8.290 -0.035 0.000 0.409 57 Q N -2.022 117.642 119.800 -0.227 0.000 2.061 57 Q HA -0.325 nan 4.340 nan 0.000 0.204 57 Q C 2.284 178.224 176.000 -0.099 0.000 0.984 57 Q CA 3.628 59.334 55.803 -0.162 0.000 0.846 57 Q CB -0.792 27.879 28.738 -0.112 0.000 0.902 57 Q HN 0.452 8.611 8.270 -0.188 -0.002 0.421 58 G N -1.385 107.380 108.800 -0.059 0.000 2.402 58 G HA2 -0.294 nan 3.960 nan 0.000 0.216 58 G HA3 -0.294 nan 3.960 nan 0.000 0.216 58 G C 1.379 176.281 174.900 0.003 0.000 1.162 58 G CA 1.887 46.974 45.100 -0.021 0.000 0.777 58 G HN -0.571 7.601 8.290 -0.059 0.083 0.539 59 V N 2.985 122.916 119.914 0.028 0.000 2.343 59 V HA -0.382 nan 4.120 nan 0.000 0.247 59 V C 2.251 178.407 176.094 0.105 0.000 1.051 59 V CA 3.952 66.315 62.300 0.105 0.000 1.036 59 V CB -0.724 31.252 31.823 0.255 0.000 0.654 59 V HN -0.038 8.157 8.190 0.008 0.000 0.451 60 V N -0.650 119.281 119.914 0.028 0.000 2.261 60 V HA -0.502 nan 4.120 nan 0.000 0.246 60 V C 1.795 177.892 176.094 0.005 0.000 1.047 60 V CA 5.274 67.586 62.300 0.019 0.000 1.015 60 V CB -0.940 30.818 31.823 -0.109 0.000 0.642 60 V HN 0.493 8.638 8.190 -0.075 0.000 0.446 61 T N 1.395 115.937 114.554 -0.019 0.000 2.759 61 T HA -0.345 nan 4.350 nan 0.000 0.269 61 T C 2.128 176.831 174.700 0.006 0.000 1.042 61 T CA 4.885 66.976 62.100 -0.015 0.000 1.140 61 T CB -0.717 68.137 68.868 -0.023 0.000 0.864 61 T HN 0.030 8.246 8.240 -0.040 0.000 0.455 62 D N 0.839 121.250 120.400 0.019 0.000 2.289 62 D HA 0.076 nan 4.640 nan 0.000 0.207 62 D C 1.967 178.294 176.300 0.045 0.000 0.966 62 D CA 2.168 56.184 54.000 0.025 0.000 0.868 62 D CB -0.583 40.230 40.800 0.021 0.000 0.943 62 D HN -0.122 8.259 8.370 0.019 0.000 0.514 63 G N 0.306 109.148 108.800 0.069 0.000 2.421 63 G HA2 -0.320 nan 3.960 nan 0.000 0.216 63 G HA3 -0.320 nan 3.960 nan 0.000 0.216 63 G C 0.755 175.761 174.900 0.177 0.000 1.171 63 G CA 1.802 46.970 45.100 0.114 0.000 0.775 63 G HN 0.018 8.264 8.290 0.065 0.084 0.543 64 M N 1.719 121.380 119.600 0.102 0.000 2.082 64 M HA -0.446 nan 4.480 nan 0.000 0.258 64 M C 2.109 178.492 176.300 0.138 0.000 1.071 64 M CA 3.513 58.856 55.300 0.071 0.000 1.103 64 M CB 0.148 32.727 32.600 -0.035 0.000 1.307 64 M HN 0.207 8.530 8.290 0.055 0.000 0.409 65 A N -3.360 119.499 122.820 0.065 0.000 2.076 65 A HA -0.187 nan 4.320 nan 0.000 0.220 65 A C 1.298 178.902 177.584 0.032 0.000 1.160 65 A CA 2.365 54.426 52.037 0.041 0.000 0.653 65 A CB -0.586 18.425 19.000 0.018 0.000 0.801 65 A HN -0.281 7.895 8.150 0.042 0.000 0.455 66 S N -2.730 112.992 115.700 0.037 0.000 2.371 66 S HA -0.087 nan 4.470 nan 0.000 0.224 66 S C -0.119 174.416 174.600 -0.109 0.000 1.029 66 S CA 1.706 59.891 58.200 -0.025 0.000 0.978 66 S CB 0.803 63.987 63.200 -0.027 0.000 0.833 66 S HN -0.600 7.600 8.310 0.074 0.154 0.466 67 G N -2.747 105.937 108.800 -0.193 0.000 2.603 67 G HA2 -0.264 nan 3.960 nan 0.000 0.686 67 G HA3 -0.264 nan 3.960 nan 0.000 0.686 67 G C -0.849 173.409 174.900 -1.071 0.000 1.286 67 G CA -0.659 44.121 45.100 -0.534 0.000 0.871 67 G HN -0.704 7.593 8.290 0.011 0.000 0.568 68 L N 1.241 121.843 121.223 -1.036 0.000 2.191 68 L HA -0.177 nan 4.340 nan 0.000 0.212 68 L C 1.158 177.809 176.870 -0.366 0.000 1.103 68 L CA 2.398 56.778 54.840 -0.767 0.000 0.769 68 L CB -0.066 41.808 42.059 -0.308 0.000 0.908 68 L HN 0.570 8.373 8.230 -0.712 0.000 0.438 69 D N -1.636 118.603 120.400 -0.267 0.000 2.144 69 D HA -0.200 nan 4.640 nan 0.000 0.200 69 D C 0.477 176.702 176.300 -0.126 0.000 0.978 69 D CA 2.303 56.216 54.000 -0.146 0.000 0.833 69 D CB -0.168 40.567 40.800 -0.108 0.000 0.961 69 D HN 0.382 8.567 8.370 -0.282 0.016 0.470 70 K N -2.197 118.103 120.400 -0.167 0.000 2.577 70 K HA 0.213 nan 4.320 nan 0.000 0.210 70 K C -1.032 175.512 176.600 -0.093 0.000 1.048 70 K CA -1.585 54.640 56.287 -0.103 0.000 1.188 70 K CB -0.817 31.630 32.500 -0.089 0.000 0.910 70 K HN -0.677 7.327 8.250 -0.246 0.099 0.483 71 D N -1.532 118.799 120.400 -0.115 0.000 2.860 71 D HA -0.406 nan 4.640 nan 0.000 0.229 71 D C -0.759 175.590 176.300 0.081 0.000 1.169 71 D CA 1.605 55.597 54.000 -0.014 0.000 0.737 71 D CB -1.815 39.034 40.800 0.082 0.000 1.080 71 D HN -0.378 7.809 8.370 -0.142 0.098 0.424 72 Y N -8.501 111.794 120.300 -0.008 0.000 3.168 72 Y HA -0.543 nan 4.550 nan 0.000 0.207 72 Y C -1.627 174.266 175.900 -0.010 0.000 1.280 72 Y CA 1.514 59.595 58.100 -0.032 0.000 1.235 72 Y CB -2.623 35.800 38.460 -0.060 0.000 1.370 72 Y HN 0.111 8.026 8.280 -0.405 0.122 0.537 73 L N -2.135 119.125 121.223 0.061 0.000 2.493 73 L HA 0.123 nan 4.340 nan 0.000 0.265 73 L C -1.432 175.423 176.870 -0.024 0.000 0.954 73 L CA -1.224 53.619 54.840 0.006 0.000 0.844 73 L CB 4.279 46.271 42.059 -0.112 0.000 1.302 73 L HN -0.270 7.962 8.230 0.003 0.000 0.405 74 K N 5.759 126.153 120.400 -0.011 0.000 2.451 74 K HA 0.100 nan 4.320 nan 0.000 0.280 74 K C -1.705 174.875 176.600 -0.033 0.000 1.020 74 K CA -1.745 54.533 56.287 -0.014 0.000 1.008 74 K CB 0.449 32.949 32.500 0.000 0.000 0.917 74 K HN 0.292 8.547 8.250 0.008 0.000 0.478 75 P HA -0.113 nan 4.420 nan 0.000 0.268 75 P C -1.408 175.887 177.300 -0.008 0.000 1.204 75 P CA 0.399 63.488 63.100 -0.018 0.000 0.768 75 P CB 0.122 31.817 31.700 -0.008 0.000 0.842 76 D N -0.580 119.820 120.400 -0.001 0.000 2.737 76 D HA -0.417 nan 4.640 nan 0.000 0.233 76 D C -0.925 175.380 176.300 0.009 0.000 1.155 76 D CA 1.137 55.145 54.000 0.013 0.000 0.667 76 D CB -1.131 39.680 40.800 0.018 0.000 1.060 76 D HN 0.088 8.458 8.370 -0.000 0.000 0.427 77 D N -0.603 119.794 120.400 -0.005 0.000 2.412 77 D HA -0.085 nan 4.640 nan 0.000 0.257 77 D C 1.285 177.597 176.300 0.019 0.000 1.217 77 D CA 0.759 54.762 54.000 0.005 0.000 0.897 77 D CB 0.866 41.664 40.800 -0.004 0.000 1.132 77 D HN -0.665 7.659 8.370 -0.026 0.031 0.493 78 S N 6.322 122.037 115.700 0.025 0.000 2.607 78 S HA -0.043 nan 4.470 nan 0.000 0.224 78 S C 0.909 175.534 174.600 0.041 0.000 0.969 78 S CA 1.813 60.032 58.200 0.032 0.000 0.927 78 S CB 0.064 63.281 63.200 0.029 0.000 0.772 78 S HN 0.357 8.681 8.310 0.022 0.000 0.533 79 R N -0.468 120.060 120.500 0.046 0.000 2.240 79 R HA 0.009 nan 4.340 nan 0.000 0.203 79 R C -0.613 175.734 176.300 0.078 0.000 1.011 79 R CA 0.736 56.875 56.100 0.065 0.000 1.007 79 R CB 0.592 30.935 30.300 0.072 0.000 0.911 79 R HN -0.616 7.816 8.270 0.041 -0.138 0.468 80 V N 0.639 120.587 119.914 0.056 0.000 2.372 80 V HA -0.041 nan 4.120 nan 0.000 0.261 80 V C -0.381 175.724 176.094 0.017 0.000 1.055 80 V CA 0.569 62.892 62.300 0.039 0.000 0.930 80 V CB -0.828 31.000 31.823 0.008 0.000 1.031 80 V HN -0.825 7.328 8.190 0.044 0.063 0.479 81 I N 7.142 127.692 120.570 -0.033 0.000 2.333 81 I HA -0.145 nan 4.170 nan 0.000 0.246 81 I C -0.934 175.078 176.117 -0.176 0.000 1.106 81 I CA 2.153 63.386 61.300 -0.112 0.000 1.411 81 I CB 0.963 38.841 38.000 -0.204 0.000 1.082 81 I HN 0.002 8.195 8.210 -0.028 0.000 0.420 82 A N -5.853 116.843 122.820 -0.207 0.000 2.577 82 A HA 0.314 nan 4.320 nan 0.000 0.297 82 A C -3.259 174.306 177.584 -0.030 0.000 1.060 82 A CA -0.186 51.751 52.037 -0.167 0.000 0.697 82 A CB 2.113 20.835 19.000 -0.463 0.000 1.281 82 A HN -0.754 7.286 8.150 -0.184 0.000 0.402 83 H N -2.799 116.231 119.070 -0.067 0.000 3.012 83 H HA 0.810 nan 4.556 nan 0.000 0.367 83 H C -1.388 173.942 175.328 0.002 0.000 1.211 83 H CA -1.620 54.400 56.048 -0.047 0.000 1.139 83 H CB 2.208 31.951 29.762 -0.032 0.000 1.838 83 H HN -0.046 8.131 8.280 -0.171 0.000 0.550 84 T N -2.292 112.264 114.554 0.002 0.000 2.852 84 T HA 0.303 nan 4.350 nan 0.000 0.281 84 T C -0.861 173.891 174.700 0.086 0.000 0.993 84 T CA -1.484 60.600 62.100 -0.027 0.000 0.933 84 T CB 1.469 70.360 68.868 0.039 0.000 1.187 84 T HN 0.651 8.949 8.240 0.097 0.000 0.559 85 K N -0.341 120.106 120.400 0.079 0.000 2.168 85 K HA 0.043 nan 4.320 nan 0.000 0.258 85 K C -0.827 175.879 176.600 0.176 0.000 1.010 85 K CA -0.322 56.046 56.287 0.135 0.000 0.929 85 K CB 1.195 33.747 32.500 0.087 0.000 0.998 85 K HN 0.082 8.693 8.250 0.038 -0.338 0.479 86 L N 3.441 124.779 121.223 0.192 0.000 2.315 86 L HA 0.140 nan 4.340 nan 0.000 0.283 86 L C -1.281 175.703 176.870 0.189 0.000 1.089 86 L CA -0.005 54.972 54.840 0.229 0.000 0.833 86 L CB 0.330 42.544 42.059 0.258 0.000 1.170 86 L HN -0.262 8.364 8.230 0.173 -0.293 0.442 87 I N 1.129 121.822 120.570 0.205 0.000 2.562 87 I HA 0.506 nan 4.170 nan 0.000 0.301 87 I C -1.115 175.122 176.117 0.200 0.000 1.003 87 I CA -2.612 58.793 61.300 0.176 0.000 1.127 87 I CB 3.070 41.177 38.000 0.178 0.000 1.304 87 I HN 0.826 9.087 8.210 0.240 0.094 0.446 88 G N 0.674 109.533 108.800 0.098 0.000 2.702 88 G HA2 0.469 nan 3.960 nan 0.000 0.254 88 G HA3 0.469 nan 3.960 nan 0.000 0.254 88 G C -0.662 174.053 174.900 -0.308 0.000 1.380 88 G CA -1.965 43.107 45.100 -0.047 0.000 1.042 88 G HN -0.706 8.070 8.290 0.069 -0.445 0.557 89 S N 0.420 115.760 115.700 -0.601 0.000 2.549 89 S HA -0.262 nan 4.470 nan 0.000 0.283 89 S C 1.536 176.015 174.600 -0.202 0.000 1.320 89 S CA 1.024 58.885 58.200 -0.565 0.000 1.058 89 S CB -0.191 62.768 63.200 -0.401 0.000 0.882 89 S HN -0.450 7.580 8.310 -0.467 0.000 0.498 90 G N 6.081 114.818 108.800 -0.105 0.000 2.184 90 G HA2 -0.335 nan 3.960 nan 0.000 0.264 90 G HA3 -0.335 nan 3.960 nan 0.000 0.264 90 G C -0.493 174.407 174.900 -0.000 0.000 0.975 90 G CA 0.388 45.469 45.100 -0.031 0.000 0.642 90 G HN 0.409 8.643 8.290 -0.094 0.000 0.536 91 E N -0.369 119.840 120.200 0.015 0.000 2.250 91 E HA 0.219 nan 4.350 nan 0.000 0.265 91 E C -1.861 174.785 176.600 0.076 0.000 1.033 91 E CA -0.922 55.503 56.400 0.043 0.000 0.888 91 E CB 1.720 31.450 29.700 0.049 0.000 1.151 91 E HN -0.672 7.608 8.360 -0.002 0.079 0.412 92 K N 0.075 120.512 120.400 0.061 0.000 2.525 92 K HA 0.453 nan 4.320 nan 0.000 0.254 92 K C -2.538 174.089 176.600 0.044 0.000 0.934 92 K CA -0.659 55.661 56.287 0.054 0.000 0.802 92 K CB 2.759 35.278 32.500 0.031 0.000 1.295 92 K HN 0.018 8.298 8.250 0.050 0.000 0.433 93 D N 2.523 122.946 120.400 0.039 0.000 2.736 93 D HA 0.317 nan 4.640 nan 0.000 0.223 93 D C -2.432 173.867 176.300 -0.002 0.000 1.231 93 D CA -0.843 53.169 54.000 0.021 0.000 0.818 93 D CB 3.560 44.383 40.800 0.037 0.000 1.587 93 D HN 0.303 8.700 8.370 0.044 0.000 0.463 94 S N 0.821 116.507 115.700 -0.022 0.000 2.595 94 S HA 0.830 nan 4.470 nan 0.000 0.281 94 S C -1.613 172.960 174.600 -0.044 0.000 1.117 94 S CA -1.461 56.713 58.200 -0.042 0.000 0.873 94 S CB 3.643 66.804 63.200 -0.065 0.000 1.108 94 S HN 0.043 8.340 8.310 -0.022 0.000 0.477 95 V N 0.588 120.480 119.914 -0.037 0.000 2.588 95 V HA 0.320 nan 4.120 nan 0.000 0.304 95 V C -1.862 174.248 176.094 0.027 0.000 1.042 95 V CA -0.943 61.354 62.300 -0.005 0.000 0.877 95 V CB 3.525 35.351 31.823 0.005 0.000 0.996 95 V HN 0.384 8.549 8.190 -0.042 0.000 0.425 96 T N 9.661 124.222 114.554 0.011 0.000 2.823 96 T HA 0.819 nan 4.350 nan 0.000 0.279 96 T C -1.237 173.504 174.700 0.068 0.000 0.998 96 T CA -0.617 61.454 62.100 -0.048 0.000 0.994 96 T CB 0.597 69.403 68.868 -0.104 0.000 0.960 96 T HN 0.199 8.442 8.240 0.005 0.000 0.448 97 F N 2.824 122.774 119.950 -0.001 0.000 2.629 97 F HA 0.418 nan 4.527 nan 0.000 0.316 97 F C -2.243 173.570 175.800 0.022 0.000 1.081 97 F CA -2.699 55.305 58.000 0.007 0.000 0.954 97 F CB 2.764 41.768 39.000 0.006 0.000 1.337 97 F HN 0.745 8.681 8.300 -0.606 0.000 0.474 98 D N 1.003 121.481 120.400 0.129 0.000 2.417 98 D HA -0.044 nan 4.640 nan 0.000 0.250 98 D C 1.447 177.796 176.300 0.082 0.000 1.166 98 D CA 1.881 55.915 54.000 0.056 0.000 0.881 98 D CB 0.254 41.099 40.800 0.075 0.000 1.164 98 D HN 0.035 8.534 8.370 0.215 0.000 0.467 99 V N 5.262 125.165 119.914 -0.018 0.000 2.759 99 V HA -0.320 nan 4.120 nan 0.000 0.256 99 V C 1.246 177.352 176.094 0.020 0.000 1.080 99 V CA 3.048 65.342 62.300 -0.009 0.000 1.101 99 V CB -0.531 31.259 31.823 -0.056 0.000 0.698 99 V HN 0.141 8.190 8.190 -0.049 0.111 0.477 100 S N -0.124 115.592 115.700 0.027 0.000 2.465 100 S HA -0.311 nan 4.470 nan 0.000 0.241 100 S C 1.132 175.755 174.600 0.038 0.000 1.000 100 S CA 2.637 60.854 58.200 0.028 0.000 0.964 100 S CB -0.590 62.626 63.200 0.027 0.000 0.763 100 S HN 0.287 8.584 8.310 0.020 0.025 0.512 101 K N -0.904 119.529 120.400 0.055 0.000 2.459 101 K HA -0.080 nan 4.320 nan 0.000 0.193 101 K C -0.423 176.165 176.600 -0.020 0.000 1.030 101 K CA 0.718 57.028 56.287 0.039 0.000 1.026 101 K CB 0.604 33.141 32.500 0.062 0.000 0.809 101 K HN -0.566 7.563 8.250 0.087 0.173 0.504 102 L N -0.940 120.247 121.223 -0.061 0.000 2.334 102 L HA 0.227 nan 4.340 nan 0.000 0.276 102 L C -1.271 175.617 176.870 0.030 0.000 1.014 102 L CA -0.991 53.738 54.840 -0.185 0.000 0.815 102 L CB 1.473 43.327 42.059 -0.342 0.000 1.268 102 L HN -0.440 7.605 8.230 -0.015 0.176 0.428 103 K N 1.159 121.677 120.400 0.197 0.000 2.385 103 K HA 0.395 nan 4.320 nan 0.000 0.248 103 K C -0.994 175.725 176.600 0.197 0.000 0.955 103 K CA -1.685 54.698 56.287 0.159 0.000 0.816 103 K CB 2.838 35.421 32.500 0.139 0.000 1.250 103 K HN 0.834 9.342 8.250 0.431 0.000 0.434 104 E N 3.226 123.494 120.200 0.112 0.000 2.404 104 E HA -0.279 nan 4.350 nan 0.000 0.261 104 E C 0.823 177.466 176.600 0.071 0.000 1.074 104 E CA 1.084 57.539 56.400 0.090 0.000 0.917 104 E CB 0.199 29.931 29.700 0.053 0.000 0.965 104 E HN 0.434 8.843 8.360 0.082 0.000 0.433 105 G N 3.885 112.715 108.800 0.051 0.000 2.155 105 G HA2 -0.478 nan 3.960 nan 0.000 0.257 105 G HA3 -0.478 nan 3.960 nan 0.000 0.257 105 G C -1.219 173.665 174.900 -0.026 0.000 0.983 105 G CA 0.123 45.231 45.100 0.014 0.000 0.676 105 G HN 0.727 9.052 8.290 0.058 0.000 0.528 106 E N 0.050 120.218 120.200 -0.054 0.000 2.210 106 E HA 0.195 nan 4.350 nan 0.000 0.266 106 E C -1.298 175.027 176.600 -0.458 0.000 0.883 106 E CA -1.751 54.492 56.400 -0.261 0.000 0.761 106 E CB 1.990 31.497 29.700 -0.322 0.000 1.156 106 E HN -0.546 7.804 8.360 0.037 0.032 0.412 107 Q N 5.227 124.793 119.800 -0.391 0.000 2.296 107 Q HA 0.064 nan 4.340 nan 0.000 0.263 107 Q C -0.243 175.456 176.000 -0.502 0.000 1.026 107 Q CA 0.280 55.899 55.803 -0.306 0.000 0.912 107 Q CB 0.430 29.076 28.738 -0.153 0.000 1.198 107 Q HN 0.493 8.597 8.270 -0.277 0.000 0.407 108 Y N 4.674 125.000 120.300 0.043 0.000 2.488 108 Y HA 0.651 nan 4.550 nan 0.000 0.325 108 Y C -0.565 175.394 175.900 0.098 0.000 1.204 108 Y CA -1.793 56.346 58.100 0.066 0.000 1.229 108 Y CB 2.487 40.978 38.460 0.051 0.000 1.274 108 Y HN -0.117 8.170 8.280 0.013 0.000 0.493 109 M N -0.657 119.124 119.600 0.302 0.000 2.393 109 M HA 0.562 nan 4.480 nan 0.000 0.299 109 M C -1.896 174.641 176.300 0.395 0.000 1.103 109 M CA -2.130 53.339 55.300 0.281 0.000 0.910 109 M CB 3.768 36.532 32.600 0.274 0.000 1.659 109 M HN 0.694 9.200 8.290 0.361 0.000 0.445 110 F N -1.030 119.054 119.950 0.222 0.000 2.450 110 F HA 0.982 nan 4.527 nan 0.000 0.332 110 F C -2.403 173.530 175.800 0.221 0.000 1.093 110 F CA -2.423 55.590 58.000 0.021 0.000 1.003 110 F CB 1.693 40.645 39.000 -0.081 0.000 1.151 110 F HN 0.724 8.879 8.300 -0.045 0.117 0.474 111 F N -3.431 116.722 119.950 0.338 0.000 2.817 111 F HA 0.674 nan 4.527 nan 0.000 0.317 111 F C -2.705 173.348 175.800 0.421 0.000 1.168 111 F CA -1.962 56.246 58.000 0.346 0.000 0.911 111 F CB 2.041 41.129 39.000 0.146 0.000 1.337 111 F HN 0.186 8.273 8.300 -0.355 0.000 0.464 112 C N 0.766 120.418 119.300 0.586 0.000 2.351 112 C HA 0.528 nan 4.460 nan 0.000 0.326 112 C C -0.361 174.887 174.990 0.429 0.000 1.272 112 C CA -1.361 57.921 59.018 0.440 0.000 1.650 112 C CB 2.250 30.183 27.740 0.323 0.000 2.257 112 C HN 0.091 8.662 8.230 0.569 0.000 0.505 113 T N 2.197 116.962 114.554 0.352 0.000 3.081 113 T HA 0.068 nan 4.350 nan 0.000 0.250 113 T C 0.350 175.063 174.700 0.022 0.000 1.100 113 T CA -0.505 61.743 62.100 0.247 0.000 1.038 113 T CB -0.143 68.886 68.868 0.268 0.000 0.962 113 T HN 0.100 8.535 8.240 0.325 0.000 0.516 114 F N 5.780 125.636 119.950 -0.157 0.000 2.608 114 F HA 0.024 nan 4.527 nan 0.000 0.380 114 F C -2.000 173.391 175.800 -0.682 0.000 1.083 114 F CA -2.185 55.460 58.000 -0.591 0.000 1.266 114 F CB 0.604 39.244 39.000 -0.600 0.000 1.076 114 F HN -0.905 7.543 8.300 0.247 0.000 0.574 115 P HA -0.172 nan 4.420 nan 0.000 0.261 115 P C -0.005 177.228 177.300 -0.111 0.000 1.173 115 P CA 1.344 64.167 63.100 -0.463 0.000 0.760 115 P CB -0.099 31.257 31.700 -0.574 0.000 0.783 116 G N 4.044 112.829 108.800 -0.025 0.000 2.322 116 G HA2 -0.465 nan 3.960 nan 0.000 0.264 116 G HA3 -0.465 nan 3.960 nan 0.000 0.264 116 G C 1.080 176.098 174.900 0.197 0.000 0.992 116 G CA 1.617 46.766 45.100 0.082 0.000 0.624 116 G HN 0.618 8.864 8.290 -0.073 0.000 0.543 117 H N 1.817 120.934 119.070 0.078 0.000 2.457 117 H HA -0.266 nan 4.556 nan 0.000 0.294 117 H C 1.485 176.815 175.328 0.003 0.000 1.064 117 H CA 2.029 58.100 56.048 0.040 0.000 1.330 117 H CB 0.001 29.808 29.762 0.077 0.000 1.395 117 H HN -0.170 8.128 8.280 0.196 0.099 0.541 118 S N -0.527 115.262 115.700 0.148 0.000 2.507 118 S HA -0.226 nan 4.470 nan 0.000 0.235 118 S C 0.513 175.126 174.600 0.022 0.000 0.988 118 S CA 2.305 60.562 58.200 0.095 0.000 0.944 118 S CB -0.946 62.283 63.200 0.048 0.000 0.762 118 S HN 0.125 8.517 8.310 0.136 0.000 0.526 119 A N 0.446 123.275 122.820 0.015 0.000 1.940 119 A HA -0.206 nan 4.320 nan 0.000 0.219 119 A C 0.680 178.251 177.584 -0.021 0.000 1.176 119 A CA 2.689 54.720 52.037 -0.010 0.000 0.631 119 A CB 0.095 19.093 19.000 -0.004 0.000 0.814 119 A HN -0.390 7.751 8.150 0.038 0.032 0.446 120 L N -5.925 115.278 121.223 -0.033 0.000 2.500 120 L HA 0.051 nan 4.340 nan 0.000 0.219 120 L C 0.860 177.684 176.870 -0.077 0.000 1.057 120 L CA 0.203 55.006 54.840 -0.062 0.000 0.854 120 L CB 0.982 42.984 42.059 -0.095 0.000 1.078 120 L HN -0.677 7.441 8.230 -0.022 0.098 0.480 121 M N 0.829 120.360 119.600 -0.115 0.000 2.852 121 M HA 0.069 nan 4.480 nan 0.000 0.321 121 M C -1.986 174.420 176.300 0.177 0.000 1.337 121 M CA 0.125 55.304 55.300 -0.203 0.000 1.406 121 M CB -1.470 30.763 32.600 -0.612 0.000 1.152 121 M HN 0.102 8.343 8.290 -0.082 0.000 0.508 122 K N -0.791 119.711 120.400 0.170 0.000 2.556 122 K HA 0.726 nan 4.320 nan 0.000 0.274 122 K C -1.323 175.030 176.600 -0.412 0.000 0.966 122 K CA -1.622 54.669 56.287 0.008 0.000 0.865 122 K CB 3.845 36.340 32.500 -0.009 0.000 1.444 122 K HN -0.478 7.854 8.250 0.138 0.000 0.433 123 G N -1.465 106.768 108.800 -0.946 0.000 2.646 123 G HA2 0.305 nan 3.960 nan 0.000 0.291 123 G HA3 0.305 nan 3.960 nan 0.000 0.291 123 G C -1.682 172.872 174.900 -0.577 0.000 1.445 123 G CA 0.331 44.736 45.100 -1.159 0.000 0.814 123 G HN 0.296 8.153 8.290 -0.721 0.000 0.495 124 T N -1.257 113.214 114.554 -0.139 0.000 2.909 124 T HA 0.635 nan 4.350 nan 0.000 0.286 124 T C -1.541 173.311 174.700 0.253 0.000 1.002 124 T CA -1.976 60.161 62.100 0.061 0.000 1.074 124 T CB 1.422 70.321 68.868 0.052 0.000 0.984 124 T HN 0.154 8.349 8.240 -0.075 0.000 0.495 125 L N 1.845 123.235 121.223 0.278 0.000 2.381 125 L HA 0.780 nan 4.340 nan 0.000 0.268 125 L C -2.341 174.669 176.870 0.232 0.000 0.997 125 L CA -0.870 54.127 54.840 0.261 0.000 0.818 125 L CB 3.354 45.573 42.059 0.266 0.000 1.310 125 L HN -0.030 8.252 8.230 0.250 0.098 0.416 126 T N 5.930 120.564 114.554 0.134 0.000 2.956 126 T HA 0.477 nan 4.350 nan 0.000 0.312 126 T C -2.433 172.290 174.700 0.039 0.000 1.151 126 T CA -0.231 61.949 62.100 0.134 0.000 1.024 126 T CB 3.446 72.371 68.868 0.095 0.000 1.140 126 T HN -0.048 8.234 8.240 0.069 0.000 0.473 127 L N 4.939 126.197 121.223 0.058 0.000 2.262 127 L HA 0.795 nan 4.340 nan 0.000 0.288 127 L C -1.732 175.145 176.870 0.010 0.000 1.035 127 L CA -0.515 54.318 54.840 -0.011 0.000 0.820 127 L CB 0.754 42.815 42.059 0.004 0.000 1.204 127 L HN 0.464 8.776 8.230 0.137 0.000 0.424 128 K N 0.000 120.392 120.400 -0.013 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 128 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 128 K HN 0.000 8.226 8.250 -0.040 0.000 0.543