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 2qb9_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 M N 2.203 121.797 119.600 -0.009 0.000 3.282 2 M HA 0.239 4.720 4.480 0.000 0.000 0.242 2 M C 1.139 177.431 176.300 -0.012 0.000 1.568 2 M CA 0.335 55.628 55.300 -0.012 0.000 1.668 2 M CB -1.013 31.580 32.600 -0.010 0.000 1.236 2 M HN 0.616 nan 8.290 nan 0.000 0.527 3 Q N -0.058 119.733 119.800 -0.014 0.000 2.398 3 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 3 Q C -0.121 175.868 176.000 -0.018 0.000 0.932 3 Q CA 0.518 56.313 55.803 -0.014 0.000 0.916 3 Q CB 0.493 29.223 28.738 -0.014 0.000 1.024 3 Q HN 0.530 nan 8.270 nan 0.000 0.504 4 D N 0.202 120.588 120.400 -0.023 0.000 2.358 4 D HA 0.117 4.757 4.640 0.000 0.000 0.253 4 D C -1.933 174.349 176.300 -0.031 0.000 1.288 4 D CA -2.043 51.939 54.000 -0.030 0.000 0.950 4 D CB 1.558 42.336 40.800 -0.037 0.000 1.197 4 D HN -0.171 nan 8.370 nan 0.000 0.550 5 P HA -0.101 nan 4.420 nan 0.000 0.216 5 P C 1.761 179.038 177.300 -0.038 0.000 1.153 5 P CA 0.275 63.358 63.100 -0.029 0.000 0.844 5 P CB 0.713 32.399 31.700 -0.024 0.000 0.787 6 I N 1.123 121.666 120.570 -0.045 0.000 2.118 6 I HA -0.236 3.934 4.170 0.000 0.000 0.241 6 I C 2.683 178.764 176.117 -0.060 0.000 1.070 6 I CA 1.661 62.926 61.300 -0.057 0.000 1.327 6 I CB -2.004 35.956 38.000 -0.066 0.000 1.034 6 I HN -0.053 nan 8.210 nan 0.000 0.405 7 A N 0.529 123.313 122.820 -0.059 0.000 1.927 7 A HA -0.321 3.999 4.320 0.000 0.000 0.220 7 A C 2.225 179.779 177.584 -0.050 0.000 1.185 7 A CA 2.374 54.376 52.037 -0.060 0.000 0.639 7 A CB -0.953 18.014 19.000 -0.054 0.000 0.820 7 A HN 0.554 nan 8.150 nan 0.000 0.451 8 D N -0.806 119.569 120.400 -0.041 0.000 2.104 8 D HA -0.210 4.430 4.640 0.000 0.000 0.194 8 D C 1.965 178.244 176.300 -0.036 0.000 0.994 8 D CA 1.826 55.806 54.000 -0.033 0.000 0.830 8 D CB -0.253 40.531 40.800 -0.026 0.000 0.959 8 D HN 0.496 nan 8.370 nan 0.000 0.452 9 M N 0.291 119.866 119.600 -0.042 0.000 2.080 9 M HA -0.207 4.273 4.480 0.000 0.000 0.260 9 M C 2.344 178.611 176.300 -0.055 0.000 1.068 9 M CA 1.293 56.564 55.300 -0.047 0.000 1.109 9 M CB -0.095 32.469 32.600 -0.059 0.000 1.342 9 M HN 0.051 nan 8.290 nan 0.000 0.405 10 L N -0.396 120.788 121.223 -0.065 0.000 1.994 10 L HA -0.206 4.134 4.340 0.000 0.000 0.208 10 L C 2.709 179.543 176.870 -0.061 0.000 1.071 10 L CA 2.002 56.798 54.840 -0.074 0.000 0.745 10 L CB -1.756 40.252 42.059 -0.085 0.000 0.892 10 L HN 0.463 nan 8.230 nan 0.000 0.431 11 T N -2.101 112.422 114.554 -0.050 0.000 2.720 11 T HA -0.269 4.081 4.350 0.000 0.000 0.268 11 T C 2.025 176.709 174.700 -0.027 0.000 1.037 11 T CA 1.276 63.353 62.100 -0.038 0.000 1.144 11 T CB -0.413 68.435 68.868 -0.032 0.000 0.864 11 T HN 0.190 nan 8.240 nan 0.000 0.444 12 R N 0.423 120.909 120.500 -0.024 0.000 2.105 12 R HA 0.060 4.400 4.340 0.000 0.000 0.239 12 R C 2.532 178.826 176.300 -0.010 0.000 1.135 12 R CA 1.574 57.666 56.100 -0.013 0.000 0.967 12 R CB -0.555 29.738 30.300 -0.011 0.000 0.861 12 R HN 0.499 nan 8.270 nan 0.000 0.442 13 I N 0.469 121.024 120.570 -0.025 0.000 2.142 13 I HA -0.334 3.836 4.170 0.000 0.000 0.240 13 I C 2.629 178.731 176.117 -0.025 0.000 1.078 13 I CA 1.614 62.897 61.300 -0.028 0.000 1.343 13 I CB -0.321 37.647 38.000 -0.053 0.000 1.046 13 I HN 0.238 nan 8.210 nan 0.000 0.405 14 R N 1.024 121.504 120.500 -0.033 0.000 2.081 14 R HA -0.145 4.196 4.340 0.000 0.000 0.235 14 R C 1.899 178.200 176.300 0.002 0.000 1.131 14 R CA 1.705 57.791 56.100 -0.023 0.000 0.960 14 R CB -0.700 29.582 30.300 -0.031 0.000 0.856 14 R HN 0.314 nan 8.270 nan 0.000 0.436 15 N N 0.584 119.285 118.700 0.002 0.000 2.272 15 N HA -0.110 4.630 4.740 0.000 0.000 0.185 15 N C 1.761 177.291 175.510 0.033 0.000 1.014 15 N CA 1.654 54.713 53.050 0.014 0.000 0.870 15 N CB -0.236 38.256 38.487 0.008 0.000 0.975 15 N HN 0.559 nan 8.380 nan 0.000 0.433 16 G N 0.901 109.724 108.800 0.039 0.000 2.395 16 G HA2 -0.169 3.792 3.960 0.000 0.000 0.214 16 G HA3 -0.169 3.792 3.960 0.000 0.000 0.214 16 G C 1.409 176.381 174.900 0.120 0.000 1.177 16 G CA 0.127 45.271 45.100 0.072 0.000 0.794 16 G HN 0.198 nan 8.290 nan 0.000 0.532 17 Q N 0.570 120.423 119.800 0.089 0.000 2.217 17 Q HA -0.175 4.165 4.340 0.000 0.000 0.209 17 Q C 2.805 178.912 176.000 0.180 0.000 0.988 17 Q CA 1.617 57.492 55.803 0.120 0.000 0.878 17 Q CB -0.433 28.303 28.738 -0.002 0.000 0.909 17 Q HN 0.493 nan 8.270 nan 0.000 0.424 18 A N 0.307 123.190 122.820 0.105 0.000 1.935 18 A HA 0.158 4.478 4.320 0.000 0.000 0.214 18 A C 2.054 179.685 177.584 0.079 0.000 1.178 18 A CA 1.135 53.223 52.037 0.084 0.000 0.640 18 A CB -0.181 18.849 19.000 0.050 0.000 0.825 18 A HN 0.304 nan 8.150 nan 0.000 0.447 19 A N -0.503 122.363 122.820 0.078 0.000 2.278 19 A HA 0.198 4.518 4.320 0.000 0.000 0.212 19 A C 0.694 178.314 177.584 0.059 0.000 1.213 19 A CA 0.485 52.556 52.037 0.056 0.000 0.840 19 A CB -0.492 18.536 19.000 0.046 0.000 0.866 19 A HN 0.507 nan 8.150 nan 0.000 0.489 20 N N -0.349 118.412 118.700 0.103 0.000 2.708 20 N HA -0.137 4.603 4.740 0.000 0.000 0.251 20 N C -0.620 174.910 175.510 0.033 0.000 1.123 20 N CA 1.096 54.168 53.050 0.036 0.000 0.739 20 N CB -1.122 37.318 38.487 -0.078 0.000 1.113 20 N HN 0.515 nan 8.380 nan 0.000 0.561 21 K N 0.690 121.162 120.400 0.119 0.000 2.489 21 K HA 0.208 4.528 4.320 0.000 0.000 0.278 21 K C 1.515 178.204 176.600 0.148 0.000 1.000 21 K CA 0.670 57.017 56.287 0.100 0.000 1.012 21 K CB 0.565 33.122 32.500 0.094 0.000 0.903 21 K HN 0.237 nan 8.250 nan 0.000 0.485 22 A N 3.176 126.049 122.820 0.089 0.000 1.859 22 A HA -0.113 4.208 4.320 0.000 0.000 0.217 22 A C 1.094 178.772 177.584 0.157 0.000 1.198 22 A CA 2.315 54.417 52.037 0.109 0.000 0.629 22 A CB -0.183 18.853 19.000 0.060 0.000 0.830 22 A HN 0.818 nan 8.150 nan 0.000 0.446 23 A N -3.046 119.841 122.820 0.112 0.000 3.434 23 A HA 0.739 5.059 4.320 0.000 0.000 0.247 23 A C -0.714 176.917 177.584 0.078 0.000 1.075 23 A CA 0.243 52.341 52.037 0.101 0.000 0.737 23 A CB 0.594 19.645 19.000 0.086 0.000 1.412 23 A HN 1.630 nan 8.150 nan 0.000 0.691 24 V N -0.228 119.724 119.914 0.064 0.000 3.036 24 V HA 0.583 4.703 4.120 0.000 0.000 0.280 24 V C -0.827 175.293 176.094 0.043 0.000 1.497 24 V CA 0.352 62.681 62.300 0.048 0.000 0.982 24 V CB 1.827 33.673 31.823 0.038 0.000 1.171 24 V HN 1.739 nan 8.190 nan 0.000 0.444 25 T N 4.065 118.640 114.554 0.034 0.000 2.905 25 T HA 0.974 5.325 4.350 0.000 0.000 0.283 25 T C -0.352 174.361 174.700 0.021 0.000 1.031 25 T CA -0.308 61.811 62.100 0.032 0.000 1.002 25 T CB 1.883 70.769 68.868 0.031 0.000 1.200 25 T HN 1.991 nan 8.240 nan 0.000 0.560 26 M N -2.367 117.245 119.600 0.020 0.000 3.142 26 M HA 0.347 4.827 4.480 0.000 0.000 0.246 26 M C -3.362 172.945 176.300 0.012 0.000 0.834 26 M CA -1.540 53.767 55.300 0.011 0.000 0.808 26 M CB 0.911 33.513 32.600 0.003 0.000 1.572 26 M HN 0.400 nan 8.290 nan 0.000 0.580 27 P HA 0.137 nan 4.420 nan 0.000 0.270 27 P C -0.180 177.123 177.300 0.006 0.000 1.242 27 P CA 0.349 63.454 63.100 0.008 0.000 0.768 27 P CB 0.938 32.640 31.700 0.004 0.000 0.820 28 S N 2.984 118.692 115.700 0.013 0.000 2.634 28 S HA 0.636 5.106 4.470 0.000 0.000 0.261 28 S C 0.140 174.743 174.600 0.006 0.000 1.271 28 S CA -0.193 58.014 58.200 0.011 0.000 0.985 28 S CB 0.290 63.508 63.200 0.030 0.000 0.968 28 S HN 0.715 nan 8.310 nan 0.000 0.568 29 S N -0.997 114.705 115.700 0.002 0.000 2.597 29 S HA 0.352 4.822 4.470 0.000 0.000 0.274 29 S C 0.264 174.862 174.600 -0.002 0.000 1.132 29 S CA -0.736 57.464 58.200 0.001 0.000 0.835 29 S CB 1.055 64.251 63.200 -0.006 0.000 1.092 29 S HN 0.851 nan 8.310 nan 0.000 0.457 30 K N -0.289 120.113 120.400 0.002 0.000 2.013 30 K HA -0.237 4.083 4.320 0.000 0.000 0.225 30 K C 1.844 178.438 176.600 -0.010 0.000 1.056 30 K CA 2.303 58.592 56.287 0.003 0.000 0.971 30 K CB -0.526 31.977 32.500 0.004 0.000 0.731 30 K HN 0.555 nan 8.250 nan 0.000 0.450 31 L N 1.755 122.967 121.223 -0.017 0.000 1.989 31 L HA -0.192 4.148 4.340 0.000 0.000 0.211 31 L C 2.151 178.991 176.870 -0.050 0.000 1.071 31 L CA 1.860 56.681 54.840 -0.030 0.000 0.749 31 L CB -0.498 41.543 42.059 -0.030 0.000 0.890 31 L HN 0.183 nan 8.230 nan 0.000 0.431 32 K N -1.110 119.260 120.400 -0.050 0.000 2.089 32 K HA -0.212 4.108 4.320 0.000 0.000 0.210 32 K C 1.894 178.427 176.600 -0.112 0.000 1.048 32 K CA 1.942 58.187 56.287 -0.071 0.000 0.926 32 K CB -0.509 31.960 32.500 -0.051 0.000 0.714 32 K HN 0.302 nan 8.250 nan 0.000 0.448 33 V N 1.153 121.014 119.914 -0.088 0.000 2.244 33 V HA -0.264 3.856 4.120 0.000 0.000 0.244 33 V C 2.421 178.412 176.094 -0.171 0.000 1.042 33 V CA 2.001 64.225 62.300 -0.127 0.000 1.006 33 V CB -0.889 30.933 31.823 -0.001 0.000 0.641 33 V HN 0.380 nan 8.190 nan 0.000 0.446 34 A N 0.262 123.033 122.820 -0.081 0.000 1.884 34 A HA -0.262 4.058 4.320 0.000 0.000 0.219 34 A C 2.190 179.716 177.584 -0.097 0.000 1.197 34 A CA 2.503 54.504 52.037 -0.060 0.000 0.637 34 A CB -0.720 18.262 19.000 -0.029 0.000 0.827 34 A HN 0.531 nan 8.150 nan 0.000 0.450 35 I N -0.429 120.076 120.570 -0.109 0.000 2.127 35 I HA -0.304 3.866 4.170 0.000 0.000 0.241 35 I C 2.996 179.013 176.117 -0.166 0.000 1.075 35 I CA 1.226 62.460 61.300 -0.111 0.000 1.334 35 I CB -0.581 37.357 38.000 -0.103 0.000 1.040 35 I HN 0.374 nan 8.210 nan 0.000 0.405 36 A N 0.623 123.279 122.820 -0.273 0.000 1.978 36 A HA -0.291 4.029 4.320 0.000 0.000 0.220 36 A C 2.125 179.394 177.584 -0.525 0.000 1.170 36 A CA 2.289 54.069 52.037 -0.427 0.000 0.636 36 A CB -1.179 17.438 19.000 -0.639 0.000 0.810 36 A HN 0.595 nan 8.150 nan 0.000 0.448 37 N N -0.099 118.318 118.700 -0.472 0.000 2.039 37 N HA -0.156 4.584 4.740 0.000 0.000 0.193 37 N C 1.656 177.166 175.510 0.000 0.000 1.044 37 N CA 1.958 54.910 53.050 -0.163 0.000 0.847 37 N CB -0.153 38.339 38.487 0.008 0.000 1.030 37 N HN 0.232 nan 8.380 nan 0.000 0.422 38 V N 1.969 121.877 119.914 -0.011 0.000 2.453 38 V HA -0.237 3.883 4.120 0.000 0.000 0.252 38 V C 2.338 178.487 176.094 0.091 0.000 1.068 38 V CA 1.330 63.653 62.300 0.039 0.000 1.070 38 V CB -0.664 31.174 31.823 0.025 0.000 0.664 38 V HN 0.365 nan 8.190 nan 0.000 0.461 39 L N -0.262 120.998 121.223 0.062 0.000 2.141 39 L HA -0.166 4.175 4.340 0.000 0.000 0.209 39 L C 2.593 179.585 176.870 0.203 0.000 1.094 39 L CA 1.874 56.814 54.840 0.168 0.000 0.763 39 L CB -0.520 41.563 42.059 0.040 0.000 0.908 39 L HN 0.359 nan 8.230 nan 0.000 0.437 40 K N 0.055 120.536 120.400 0.136 0.000 2.044 40 K HA -0.108 4.212 4.320 0.000 0.000 0.204 40 K C 1.910 178.570 176.600 0.100 0.000 1.045 40 K CA 0.766 57.149 56.287 0.161 0.000 0.951 40 K CB 0.140 32.825 32.500 0.308 0.000 0.738 40 K HN 0.137 nan 8.250 nan 0.000 0.443 41 E N 0.945 121.207 120.200 0.104 0.000 2.209 41 E HA -0.184 4.166 4.350 0.000 0.000 0.196 41 E C 1.504 178.111 176.600 0.013 0.000 0.993 41 E CA 0.969 57.405 56.400 0.059 0.000 0.819 41 E CB 0.057 29.796 29.700 0.066 0.000 0.745 41 E HN 0.381 nan 8.360 nan 0.000 0.477 42 E N -0.316 119.895 120.200 0.019 0.000 2.447 42 E HA 0.114 4.464 4.350 0.000 0.000 0.195 42 E C 0.728 177.142 176.600 -0.309 0.000 1.028 42 E CA 0.541 56.904 56.400 -0.061 0.000 0.876 42 E CB 0.601 30.361 29.700 0.100 0.000 0.885 42 E HN 0.298 nan 8.360 nan 0.000 0.500 43 G N 1.024 109.667 108.800 -0.261 0.000 2.742 43 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 43 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 43 G C -0.003 174.514 174.900 -0.638 0.000 1.143 43 G CA -0.101 44.770 45.100 -0.381 0.000 1.064 43 G HN 0.189 nan 8.290 nan 0.000 0.529 44 F N -0.660 119.276 119.950 -0.023 0.000 2.912 44 F HA 0.362 4.890 4.527 0.000 0.000 0.357 44 F C 1.040 176.812 175.800 -0.047 0.000 1.003 44 F CA 0.154 58.128 58.000 -0.043 0.000 1.132 44 F CB 0.577 39.550 39.000 -0.044 0.000 1.055 44 F HN 0.461 nan 8.300 nan 0.000 0.572 45 I N -3.404 117.248 120.570 0.136 0.000 2.644 45 I HA 0.403 4.573 4.170 0.000 0.000 0.291 45 I C 0.709 176.887 176.117 0.102 0.000 1.180 45 I CA -0.769 60.592 61.300 0.102 0.000 1.040 45 I CB 1.957 40.027 38.000 0.117 0.000 1.255 45 I HN -0.147 nan 8.210 nan 0.000 0.422 46 E N 2.518 122.772 120.200 0.089 0.000 2.045 46 E HA -0.231 4.119 4.350 0.000 0.000 0.212 46 E C -0.078 176.577 176.600 0.092 0.000 1.039 46 E CA 2.381 58.830 56.400 0.082 0.000 0.860 46 E CB 0.048 29.799 29.700 0.085 0.000 0.776 46 E HN 0.850 nan 8.360 nan 0.000 0.467 47 D N -2.647 117.824 120.400 0.118 0.000 2.768 47 D HA 0.380 5.021 4.640 0.000 0.000 0.327 47 D C -1.776 174.656 176.300 0.220 0.000 1.302 47 D CA -0.632 53.435 54.000 0.110 0.000 0.897 47 D CB 1.148 41.941 40.800 -0.012 0.000 1.420 47 D HN -0.014 nan 8.370 nan 0.000 0.494 48 F N -1.107 118.857 119.950 0.022 0.000 2.688 48 F HA 0.772 5.299 4.527 0.000 0.000 0.308 48 F C -1.756 174.054 175.800 0.017 0.000 1.117 48 F CA -0.931 57.082 58.000 0.021 0.000 0.976 48 F CB 1.385 40.397 39.000 0.020 0.000 1.291 48 F HN 0.211 nan 8.300 nan 0.000 0.439 49 K N 2.363 122.825 120.400 0.104 0.000 2.581 49 K HA 0.550 4.870 4.320 0.000 0.000 0.249 49 K C -2.068 174.598 176.600 0.109 0.000 0.966 49 K CA -0.746 55.551 56.287 0.018 0.000 0.811 49 K CB 2.142 34.620 32.500 -0.037 0.000 1.223 49 K HN 0.906 nan 8.250 nan 0.000 0.438 50 V N 4.947 124.934 119.914 0.121 0.000 2.387 50 V HA 0.312 4.432 4.120 0.000 0.000 0.260 50 V C -0.222 175.906 176.094 0.056 0.000 1.054 50 V CA 0.325 62.686 62.300 0.103 0.000 0.967 50 V CB 0.198 32.090 31.823 0.114 0.000 1.036 50 V HN 0.844 nan 8.190 nan 0.000 0.481 51 E N 4.698 124.926 120.200 0.046 0.000 3.188 51 E HA 0.665 5.015 4.350 0.000 0.000 0.262 51 E C 0.528 177.144 176.600 0.027 0.000 1.341 51 E CA -0.175 56.243 56.400 0.030 0.000 1.140 51 E CB 0.537 30.253 29.700 0.027 0.000 1.306 51 E HN 1.260 nan 8.360 nan 0.000 0.694 52 G N 0.847 109.660 108.800 0.020 0.000 3.000 52 G HA2 -0.202 3.759 3.960 0.000 0.000 0.686 52 G HA3 -0.202 3.759 3.960 0.000 0.000 0.686 52 G C -0.375 174.535 174.900 0.016 0.000 1.114 52 G CA -0.064 45.047 45.100 0.017 0.000 0.902 52 G HN 0.501 nan 8.290 nan 0.000 0.564 53 D N 0.424 120.832 120.400 0.013 0.000 2.278 53 D HA 0.027 4.667 4.640 0.000 0.000 0.228 53 D C 2.532 178.839 176.300 0.012 0.000 1.020 53 D CA 1.691 55.698 54.000 0.012 0.000 0.922 53 D CB -0.329 40.477 40.800 0.009 0.000 1.051 53 D HN 0.555 nan 8.370 nan 0.000 0.452 54 T N 0.152 114.712 114.554 0.010 0.000 2.896 54 T HA -0.024 4.326 4.350 0.000 0.000 0.263 54 T C 0.436 175.142 174.700 0.010 0.000 1.050 54 T CA 0.753 62.859 62.100 0.009 0.000 1.140 54 T CB 0.087 68.960 68.868 0.008 0.000 0.877 54 T HN -0.164 nan 8.240 nan 0.000 0.457 55 K N 3.281 123.688 120.400 0.011 0.000 2.414 55 K HA 0.349 4.669 4.320 0.000 0.000 0.251 55 K C -2.757 173.852 176.600 0.014 0.000 1.037 55 K CA -2.064 54.230 56.287 0.011 0.000 0.980 55 K CB 1.643 34.149 32.500 0.010 0.000 1.280 55 K HN 0.363 nan 8.250 nan 0.000 0.451 56 P HA 0.150 nan 4.420 nan 0.000 0.271 56 P C -0.365 176.949 177.300 0.024 0.000 1.216 56 P CA -0.013 63.101 63.100 0.022 0.000 0.776 56 P CB 1.307 33.021 31.700 0.024 0.000 0.881 57 E N 1.690 121.909 120.200 0.031 0.000 2.538 57 E HA 0.742 5.093 4.350 0.000 0.000 0.232 57 E C -1.174 175.455 176.600 0.048 0.000 0.830 57 E CA -0.932 55.487 56.400 0.033 0.000 0.916 57 E CB 0.943 30.661 29.700 0.032 0.000 1.567 57 E HN 0.328 nan 8.360 nan 0.000 0.389 58 L N 1.138 122.393 121.223 0.055 0.000 2.635 58 L HA 0.239 4.579 4.340 0.000 0.000 0.251 58 L C -1.349 175.574 176.870 0.090 0.000 1.056 58 L CA 0.007 54.897 54.840 0.083 0.000 0.936 58 L CB 0.977 43.071 42.059 0.058 0.000 1.162 58 L HN 0.479 nan 8.230 nan 0.000 0.481 59 E N 4.149 124.410 120.200 0.101 0.000 1.896 59 E HA 0.061 4.411 4.350 0.000 0.000 0.276 59 E C -0.374 176.306 176.600 0.134 0.000 1.171 59 E CA 0.026 56.482 56.400 0.093 0.000 1.118 59 E CB 0.399 30.141 29.700 0.071 0.000 1.077 59 E HN 0.401 nan 8.360 nan 0.000 0.452 60 L N 3.413 124.708 121.223 0.120 0.000 2.261 60 L HA 0.142 4.482 4.340 0.000 0.000 0.289 60 L C 0.244 177.179 176.870 0.109 0.000 1.059 60 L CA -0.337 54.584 54.840 0.134 0.000 0.816 60 L CB 0.663 42.764 42.059 0.068 0.000 1.191 60 L HN 0.245 nan 8.230 nan 0.000 0.431 61 T N 2.730 117.360 114.554 0.127 0.000 2.771 61 T HA 0.445 4.795 4.350 0.000 0.000 0.291 61 T C -0.117 174.643 174.700 0.100 0.000 0.954 61 T CA -0.876 61.292 62.100 0.113 0.000 1.045 61 T CB 0.968 69.903 68.868 0.111 0.000 0.917 61 T HN 0.270 nan 8.240 nan 0.000 0.484 62 L N 3.106 124.387 121.223 0.096 0.000 2.349 62 L HA 0.440 4.780 4.340 0.000 0.000 0.275 62 L C 0.624 177.468 176.870 -0.042 0.000 1.115 62 L CA 0.155 54.989 54.840 -0.011 0.000 0.820 62 L CB 0.676 42.703 42.059 -0.054 0.000 1.135 62 L HN 0.724 nan 8.230 nan 0.000 0.445 63 K N 2.377 122.673 120.400 -0.174 0.000 2.118 63 K HA 0.495 4.816 4.320 0.000 0.000 0.254 63 K C -1.713 174.688 176.600 -0.332 0.000 0.961 63 K CA -0.549 55.690 56.287 -0.079 0.000 0.876 63 K CB 0.928 33.432 32.500 0.007 0.000 1.077 63 K HN 0.410 nan 8.250 nan 0.000 0.440 64 Y N 2.801 123.165 120.300 0.107 0.000 2.396 64 Y HA 0.166 4.716 4.550 0.000 0.000 0.332 64 Y C 0.183 176.190 175.900 0.178 0.000 1.034 64 Y CA -1.011 57.163 58.100 0.123 0.000 1.057 64 Y CB 1.054 39.561 38.460 0.077 0.000 1.220 64 Y HN 0.594 nan 8.280 nan 0.000 0.440 65 F N 1.896 121.930 119.950 0.141 0.000 2.012 65 F HA 0.060 4.587 4.527 0.000 0.000 0.289 65 F C 1.062 176.913 175.800 0.086 0.000 1.207 65 F CA 1.396 59.446 58.000 0.084 0.000 1.144 65 F CB -0.135 38.895 39.000 0.049 0.000 0.992 65 F HN 0.608 nan 8.300 nan 0.000 0.485 66 Q N -0.817 118.748 119.800 -0.392 0.000 3.078 66 Q HA 0.323 4.663 4.340 0.000 0.000 0.209 66 Q C 0.887 176.807 176.000 -0.134 0.000 1.169 66 Q CA 0.015 55.544 55.803 -0.457 0.000 0.335 66 Q CB -0.645 27.684 28.738 -0.681 0.000 5.772 66 Q HN 0.435 nan 8.270 nan 0.000 0.311 67 G N 0.937 109.668 108.800 -0.114 0.000 3.353 67 G HA2 0.234 4.195 3.960 0.000 0.000 0.247 67 G HA3 0.234 4.195 3.960 0.000 0.000 0.247 67 G C -0.277 174.638 174.900 0.026 0.000 1.025 67 G CA 0.459 45.536 45.100 -0.039 0.000 1.863 67 G HN 0.076 nan 8.290 nan 0.000 0.635 68 K N -1.191 119.263 120.400 0.090 0.000 2.772 68 K HA 0.588 4.908 4.320 0.000 0.000 0.292 68 K C -0.898 175.873 176.600 0.286 0.000 1.049 68 K CA -0.283 56.100 56.287 0.160 0.000 0.846 68 K CB 0.364 32.938 32.500 0.125 0.000 1.514 68 K HN 0.205 nan 8.250 nan 0.000 0.373 69 A N 0.857 123.840 122.820 0.271 0.000 2.286 69 A HA 0.438 4.759 4.320 0.000 0.000 0.286 69 A C 0.732 178.357 177.584 0.069 0.000 1.097 69 A CA -0.220 51.903 52.037 0.145 0.000 0.821 69 A CB 0.772 19.780 19.000 0.013 0.000 1.076 69 A HN 0.429 nan 8.150 nan 0.000 0.490 70 V N 1.277 121.180 119.914 -0.018 0.000 2.453 70 V HA -0.110 4.010 4.120 0.000 0.000 0.247 70 V C 0.961 177.138 176.094 0.138 0.000 1.048 70 V CA 1.366 63.716 62.300 0.082 0.000 1.049 70 V CB -0.371 31.491 31.823 0.066 0.000 0.672 70 V HN 0.543 nan 8.190 nan 0.000 0.457 71 V N 3.314 123.260 119.914 0.053 0.000 2.313 71 V HA 0.104 4.224 4.120 0.000 0.000 0.252 71 V C 1.584 177.683 176.094 0.009 0.000 1.112 71 V CA -0.031 62.280 62.300 0.019 0.000 0.984 71 V CB 0.447 32.231 31.823 -0.065 0.000 1.157 71 V HN 0.635 nan 8.190 nan 0.000 0.493 72 E N 2.485 122.707 120.200 0.037 0.000 2.158 72 E HA -0.020 4.330 4.350 0.000 0.000 0.191 72 E C 0.782 177.387 176.600 0.009 0.000 0.982 72 E CA 0.652 57.073 56.400 0.035 0.000 0.823 72 E CB 0.482 30.214 29.700 0.054 0.000 0.766 72 E HN 0.538 nan 8.360 nan 0.000 0.468 73 S N -0.304 115.386 115.700 -0.017 0.000 2.592 73 S HA 0.572 5.042 4.470 0.000 0.000 0.275 73 S C -1.508 173.051 174.600 -0.068 0.000 1.169 73 S CA -0.853 57.330 58.200 -0.028 0.000 0.958 73 S CB 0.630 63.827 63.200 -0.005 0.000 1.095 73 S HN 0.309 nan 8.310 nan 0.000 0.471 74 I N 3.623 124.150 120.570 -0.072 0.000 2.571 74 I HA 0.580 4.750 4.170 0.000 0.000 0.286 74 I C -1.799 174.270 176.117 -0.080 0.000 1.134 74 I CA -0.168 61.071 61.300 -0.102 0.000 1.052 74 I CB 1.722 39.633 38.000 -0.148 0.000 1.237 74 I HN 0.672 nan 8.210 nan 0.000 0.435 75 Q N 4.745 124.498 119.800 -0.079 0.000 2.456 75 Q HA 0.548 4.888 4.340 0.000 0.000 0.283 75 Q C -0.925 174.984 176.000 -0.152 0.000 1.084 75 Q CA -0.715 55.029 55.803 -0.098 0.000 0.801 75 Q CB 2.251 30.939 28.738 -0.083 0.000 1.434 75 Q HN 0.665 nan 8.270 nan 0.000 0.419 76 R N -0.025 120.383 120.500 -0.154 0.000 2.637 76 R HA 0.537 4.877 4.340 0.000 0.000 0.269 76 R C -0.469 175.669 176.300 -0.270 0.000 1.089 76 R CA 0.120 56.109 56.100 -0.185 0.000 1.177 76 R CB 0.387 30.605 30.300 -0.136 0.000 1.091 76 R HN 0.522 nan 8.270 nan 0.000 0.540 77 V N 0.158 119.891 119.914 -0.303 0.000 3.914 77 V HA 0.101 4.221 4.120 0.000 0.000 0.187 77 V C 0.579 176.530 176.094 -0.238 0.000 1.258 77 V CA 0.566 62.646 62.300 -0.368 0.000 1.298 77 V CB 0.276 31.737 31.823 -0.603 0.000 1.453 77 V HN 0.792 nan 8.190 nan 0.000 0.553 78 S N 2.719 118.285 115.700 -0.223 0.000 3.544 78 S HA 0.109 4.579 4.470 0.000 0.000 0.227 78 S C 0.768 175.273 174.600 -0.158 0.000 1.387 78 S CA -0.432 57.647 58.200 -0.201 0.000 1.182 78 S CB -1.077 61.969 63.200 -0.257 0.000 1.243 78 S HN 0.470 nan 8.310 nan 0.000 0.467 79 R N 1.439 121.861 120.500 -0.131 0.000 2.827 79 R HA 0.297 4.637 4.340 0.000 0.000 0.269 79 R C -2.352 173.905 176.300 -0.073 0.000 1.048 79 R CA -1.271 54.771 56.100 -0.097 0.000 1.173 79 R CB -0.861 29.387 30.300 -0.086 0.000 1.070 79 R HN 0.197 nan 8.270 nan 0.000 0.498 80 P HA -0.029 nan 4.420 nan 0.000 0.274 80 P C 0.449 177.735 177.300 -0.023 0.000 1.260 80 P CA 0.537 63.618 63.100 -0.032 0.000 0.793 80 P CB 0.265 31.950 31.700 -0.026 0.000 1.048 81 G N -0.636 108.159 108.800 -0.009 0.000 2.205 81 G HA2 -0.221 3.739 3.960 0.000 0.000 0.269 81 G HA3 -0.221 3.739 3.960 0.000 0.000 0.269 81 G C 0.128 175.026 174.900 -0.003 0.000 0.977 81 G CA 0.485 45.582 45.100 -0.004 0.000 0.652 81 G HN 0.663 nan 8.290 nan 0.000 0.539 82 L N -0.182 121.037 121.223 -0.007 0.000 2.346 82 L HA 0.283 4.623 4.340 0.000 0.000 0.260 82 L C -0.092 176.765 176.870 -0.021 0.000 1.382 82 L CA -0.570 54.267 54.840 -0.006 0.000 0.807 82 L CB -0.003 42.046 42.059 -0.018 0.000 0.957 82 L HN 0.088 nan 8.230 nan 0.000 0.524 83 R N 1.766 122.270 120.500 0.006 0.000 2.726 83 R HA 0.591 4.931 4.340 0.000 0.000 0.272 83 R C -0.339 175.915 176.300 -0.077 0.000 1.097 83 R CA -0.237 55.828 56.100 -0.058 0.000 1.198 83 R CB 0.946 31.278 30.300 0.053 0.000 1.114 83 R HN 0.520 nan 8.270 nan 0.000 0.550 84 I N 1.584 121.979 120.570 -0.291 0.000 2.534 84 I HA 0.221 4.391 4.170 0.000 0.000 0.286 84 I C -1.352 174.561 176.117 -0.341 0.000 1.094 84 I CA -0.610 60.584 61.300 -0.177 0.000 1.055 84 I CB 1.476 39.401 38.000 -0.126 0.000 1.225 84 I HN 0.350 nan 8.210 nan 0.000 0.435 85 Y N 5.563 125.865 120.300 0.002 0.000 2.326 85 Y HA 0.526 5.076 4.550 0.000 0.000 0.331 85 Y C 0.038 175.946 175.900 0.013 0.000 0.962 85 Y CA -0.981 57.123 58.100 0.007 0.000 1.167 85 Y CB 1.342 39.804 38.460 0.003 0.000 1.148 85 Y HN 0.290 nan 8.280 nan 0.000 0.463 86 K N 2.876 123.354 120.400 0.130 0.000 2.139 86 K HA 0.574 4.894 4.320 0.000 0.000 0.243 86 K C 0.026 176.675 176.600 0.080 0.000 0.983 86 K CA -0.923 55.418 56.287 0.090 0.000 0.890 86 K CB 1.634 34.172 32.500 0.064 0.000 1.090 86 K HN 0.708 nan 8.250 nan 0.000 0.445 87 R N 0.808 121.342 120.500 0.057 0.000 2.553 87 R HA 0.167 4.507 4.340 0.000 0.000 0.263 87 R C 1.405 177.726 176.300 0.034 0.000 1.066 87 R CA -0.510 55.616 56.100 0.043 0.000 1.135 87 R CB 0.464 30.783 30.300 0.032 0.000 1.148 87 R HN 0.607 nan 8.270 nan 0.000 0.558 88 K N 0.159 120.576 120.400 0.027 0.000 2.442 88 K HA -0.157 4.163 4.320 0.000 0.000 0.199 88 K C 0.036 176.645 176.600 0.015 0.000 1.044 88 K CA 2.154 58.453 56.287 0.021 0.000 0.941 88 K CB -0.067 32.443 32.500 0.017 0.000 0.759 88 K HN 0.652 nan 8.250 nan 0.000 0.472 89 D N -0.591 119.819 120.400 0.016 0.000 2.469 89 D HA 0.044 4.684 4.640 0.000 0.000 0.215 89 D C 0.945 177.252 176.300 0.012 0.000 1.154 89 D CA -0.391 53.615 54.000 0.011 0.000 0.832 89 D CB 0.563 41.369 40.800 0.009 0.000 1.008 89 D HN 0.277 nan 8.370 nan 0.000 0.506 90 E N 0.170 120.381 120.200 0.019 0.000 2.447 90 E HA 0.178 4.528 4.350 0.000 0.000 0.204 90 E C 0.289 176.902 176.600 0.021 0.000 0.977 90 E CA -0.236 56.177 56.400 0.022 0.000 0.950 90 E CB 0.703 30.423 29.700 0.033 0.000 0.975 90 E HN 0.304 nan 8.360 nan 0.000 0.496 91 L N 4.857 126.091 121.223 0.019 0.000 2.706 91 L HA -0.021 4.319 4.340 0.000 0.000 0.282 91 L C -1.825 175.037 176.870 -0.012 0.000 1.219 91 L CA -0.667 54.181 54.840 0.013 0.000 0.935 91 L CB -0.645 41.419 42.059 0.008 0.000 1.204 91 L HN -0.063 nan 8.230 nan 0.000 0.491 92 P HA 0.110 nan 4.420 nan 0.000 0.274 92 P C -1.004 176.203 177.300 -0.155 0.000 1.231 92 P CA -0.427 62.614 63.100 -0.098 0.000 0.790 92 P CB 0.871 32.488 31.700 -0.138 0.000 0.951 93 K N 1.411 121.716 120.400 -0.158 0.000 2.357 93 K HA 0.304 4.624 4.320 0.000 0.000 0.251 93 K C -0.420 176.064 176.600 -0.195 0.000 1.069 93 K CA -0.790 55.412 56.287 -0.142 0.000 0.994 93 K CB 0.862 33.312 32.500 -0.084 0.000 1.411 93 K HN 0.233 nan 8.250 nan 0.000 0.450 94 V N 4.080 123.839 119.914 -0.258 0.000 2.694 94 V HA -0.117 4.003 4.120 0.000 0.000 0.306 94 V C 1.277 177.297 176.094 -0.124 0.000 1.054 94 V CA 0.369 62.509 62.300 -0.267 0.000 1.161 94 V CB 0.309 31.986 31.823 -0.244 0.000 0.916 94 V HN 0.971 nan 8.190 nan 0.000 0.490 95 M N 4.375 123.918 119.600 -0.096 0.000 2.136 95 M HA -0.332 4.149 4.480 0.000 0.000 0.194 95 M C 0.948 177.226 176.300 -0.037 0.000 0.337 95 M CA 0.877 56.151 55.300 -0.043 0.000 0.385 95 M CB -1.121 31.472 32.600 -0.012 0.000 1.066 95 M HN 1.705 nan 8.290 nan 0.000 0.943 96 A N -1.509 121.280 122.820 -0.051 0.000 2.869 96 A HA -0.124 4.196 4.320 0.000 0.000 0.272 96 A C 1.953 179.517 177.584 -0.034 0.000 1.332 96 A CA 2.318 54.331 52.037 -0.039 0.000 0.939 96 A CB -2.261 16.724 19.000 -0.025 0.000 1.018 96 A HN 2.302 nan 8.150 nan 0.000 0.696 97 G N -3.072 105.705 108.800 -0.037 0.000 2.428 97 G HA2 -0.169 3.792 3.960 0.000 0.000 0.199 97 G HA3 -0.169 3.792 3.960 0.000 0.000 0.199 97 G C 0.733 175.626 174.900 -0.013 0.000 1.005 97 G CA 0.329 45.413 45.100 -0.027 0.000 0.671 97 G HN 1.046 nan 8.290 nan 0.000 0.485 98 L N 1.555 122.774 121.223 -0.007 0.000 2.551 98 L HA 0.384 4.724 4.340 0.000 0.000 0.228 98 L C 1.683 178.581 176.870 0.046 0.000 1.153 98 L CA 0.831 55.675 54.840 0.007 0.000 0.851 98 L CB -0.386 41.677 42.059 0.006 0.000 0.959 98 L HN 0.441 nan 8.230 nan 0.000 0.451 99 G N 0.295 109.118 108.800 0.038 0.000 2.932 99 G HA2 0.713 4.673 3.960 0.000 0.000 0.283 99 G HA3 0.713 4.673 3.960 0.000 0.000 0.283 99 G C -0.980 173.960 174.900 0.066 0.000 1.336 99 G CA -0.533 44.614 45.100 0.077 0.000 1.056 99 G HN 0.072 nan 8.290 nan 0.000 0.522 100 I N -3.405 117.208 120.570 0.072 0.000 2.828 100 I HA 0.843 5.013 4.170 0.000 0.000 0.302 100 I C -0.472 175.649 176.117 0.007 0.000 1.101 100 I CA -1.466 59.868 61.300 0.057 0.000 1.031 100 I CB 2.670 40.769 38.000 0.164 0.000 1.231 100 I HN 0.635 nan 8.210 nan 0.000 0.427 101 A N 5.181 128.006 122.820 0.010 0.000 2.431 101 A HA 0.636 4.956 4.320 0.000 0.000 0.318 101 A C -0.476 177.152 177.584 0.074 0.000 1.330 101 A CA -0.607 51.473 52.037 0.071 0.000 0.804 101 A CB 0.642 19.638 19.000 -0.006 0.000 1.135 101 A HN 0.581 nan 8.150 nan 0.000 0.483 102 V N 3.099 123.052 119.914 0.064 0.000 2.434 102 V HA 0.150 4.271 4.120 0.000 0.000 0.281 102 V C 0.192 176.298 176.094 0.020 0.000 1.005 102 V CA 0.286 62.601 62.300 0.025 0.000 1.089 102 V CB 0.299 32.117 31.823 -0.009 0.000 0.978 102 V HN 0.528 nan 8.190 nan 0.000 0.474 103 V N 4.227 124.151 119.914 0.017 0.000 2.540 103 V HA 0.377 4.498 4.120 0.000 0.000 0.302 103 V C 0.237 176.331 176.094 0.000 0.000 1.035 103 V CA -0.430 61.875 62.300 0.007 0.000 0.873 103 V CB 2.189 34.025 31.823 0.022 0.000 0.992 103 V HN 0.821 nan 8.190 nan 0.000 0.428 104 S N 3.743 119.436 115.700 -0.012 0.000 2.400 104 S HA 0.419 4.890 4.470 0.000 0.000 0.295 104 S C 0.270 174.881 174.600 0.019 0.000 1.113 104 S CA -0.278 57.921 58.200 -0.002 0.000 1.064 104 S CB 0.034 63.226 63.200 -0.014 0.000 0.990 104 S HN 1.033 nan 8.310 nan 0.000 0.502 105 T N 1.717 116.284 114.554 0.023 0.000 2.912 105 T HA 0.374 4.724 4.350 0.000 0.000 0.280 105 T C 1.156 175.875 174.700 0.031 0.000 0.989 105 T CA -0.538 61.581 62.100 0.032 0.000 0.995 105 T CB 1.278 70.162 68.868 0.026 0.000 1.077 105 T HN 0.411 nan 8.240 nan 0.000 0.531 106 S N -0.239 115.481 115.700 0.033 0.000 2.595 106 S HA 0.025 4.495 4.470 0.000 0.000 0.235 106 S C 1.030 175.643 174.600 0.022 0.000 0.974 106 S CA 0.374 58.591 58.200 0.028 0.000 0.942 106 S CB -0.611 62.604 63.200 0.026 0.000 0.766 106 S HN 0.574 nan 8.310 nan 0.000 0.536 107 K N 0.717 121.129 120.400 0.021 0.000 2.469 107 K HA 0.379 4.699 4.320 0.000 0.000 0.204 107 K C 0.585 177.195 176.600 0.017 0.000 1.047 107 K CA 0.475 56.772 56.287 0.017 0.000 1.072 107 K CB 0.705 33.215 32.500 0.016 0.000 0.863 107 K HN 0.393 nan 8.250 nan 0.000 0.530 108 G N -0.094 108.716 108.800 0.017 0.000 2.354 108 G HA2 -0.133 3.827 3.960 0.000 0.000 0.582 108 G HA3 -0.133 3.827 3.960 0.000 0.000 0.582 108 G C -1.373 173.535 174.900 0.013 0.000 1.316 108 G CA -0.955 44.154 45.100 0.016 0.000 0.995 108 G HN -0.159 nan 8.290 nan 0.000 0.573 109 V N 2.200 122.120 119.914 0.009 0.000 2.304 109 V HA 0.535 4.655 4.120 0.000 0.000 0.262 109 V C 1.088 177.187 176.094 0.008 0.000 1.061 109 V CA 0.430 62.732 62.300 0.003 0.000 0.872 109 V CB -0.053 31.765 31.823 -0.008 0.000 1.077 109 V HN 0.837 nan 8.190 nan 0.000 0.480 110 M N 2.696 122.303 119.600 0.012 0.000 2.768 110 M HA 0.759 5.239 4.480 0.000 0.000 0.274 110 M C 0.166 176.478 176.300 0.020 0.000 1.076 110 M CA -0.601 54.709 55.300 0.018 0.000 0.928 110 M CB 1.851 34.462 32.600 0.018 0.000 1.596 110 M HN 0.388 nan 8.290 nan 0.000 0.546 111 T N -1.736 112.833 114.554 0.024 0.000 2.943 111 T HA 0.222 4.572 4.350 0.000 0.000 0.284 111 T C 0.787 175.499 174.700 0.020 0.000 1.015 111 T CA -0.160 61.957 62.100 0.028 0.000 1.042 111 T CB 1.071 69.961 68.868 0.038 0.000 1.055 111 T HN 0.806 nan 8.240 nan 0.000 0.500 112 D N 1.837 122.246 120.400 0.016 0.000 2.127 112 D HA -0.273 4.367 4.640 0.000 0.000 0.190 112 D C 1.815 178.116 176.300 0.002 0.000 1.000 112 D CA 1.027 55.031 54.000 0.006 0.000 0.839 112 D CB -0.375 40.416 40.800 -0.015 0.000 0.955 112 D HN 0.553 nan 8.370 nan 0.000 0.446 113 R N 1.682 122.182 120.500 -0.001 0.000 2.115 113 R HA -0.183 4.157 4.340 0.000 0.000 0.239 113 R C 2.463 178.764 176.300 0.003 0.000 1.133 113 R CA 2.070 58.169 56.100 -0.002 0.000 0.935 113 R CB -0.889 29.410 30.300 -0.002 0.000 0.853 113 R HN 0.309 nan 8.270 nan 0.000 0.433 114 A N 0.642 123.466 122.820 0.007 0.000 1.851 114 A HA -0.133 4.187 4.320 0.000 0.000 0.216 114 A C 2.466 180.055 177.584 0.009 0.000 1.195 114 A CA 2.361 54.403 52.037 0.009 0.000 0.622 114 A CB -1.107 17.901 19.000 0.012 0.000 0.831 114 A HN 0.557 nan 8.150 nan 0.000 0.444 115 A N -0.473 122.354 122.820 0.012 0.000 1.892 115 A HA -0.259 4.061 4.320 0.000 0.000 0.218 115 A C 2.263 179.854 177.584 0.012 0.000 1.188 115 A CA 2.181 54.226 52.037 0.014 0.000 0.631 115 A CB -0.643 18.367 19.000 0.017 0.000 0.822 115 A HN 0.592 nan 8.150 nan 0.000 0.447 116 R N -0.499 120.006 120.500 0.009 0.000 2.115 116 R HA -0.250 4.091 4.340 0.000 0.000 0.239 116 R C 2.488 178.791 176.300 0.005 0.000 1.133 116 R CA 2.264 58.367 56.100 0.006 0.000 0.935 116 R CB -0.431 29.870 30.300 0.001 0.000 0.853 116 R HN 0.743 nan 8.270 nan 0.000 0.433 117 Q N -0.492 119.310 119.800 0.004 0.000 2.061 117 Q HA -0.161 4.180 4.340 0.000 0.000 0.204 117 Q C 2.158 178.161 176.000 0.005 0.000 0.984 117 Q CA 1.629 57.434 55.803 0.003 0.000 0.846 117 Q CB -0.236 28.503 28.738 0.002 0.000 0.902 117 Q HN 0.490 nan 8.270 nan 0.000 0.421 118 A N 0.458 123.282 122.820 0.007 0.000 2.084 118 A HA -0.054 4.266 4.320 0.000 0.000 0.221 118 A C 1.672 179.261 177.584 0.008 0.000 1.161 118 A CA 1.408 53.450 52.037 0.008 0.000 0.653 118 A CB -0.848 18.158 19.000 0.010 0.000 0.802 118 A HN 0.596 nan 8.150 nan 0.000 0.457 119 G N -1.543 107.262 108.800 0.009 0.000 2.137 119 G HA2 -0.146 3.814 3.960 0.000 0.000 0.237 119 G HA3 -0.146 3.814 3.960 0.000 0.000 0.237 119 G C -0.003 174.904 174.900 0.012 0.000 1.002 119 G CA 0.302 45.408 45.100 0.009 0.000 0.702 119 G HN 1.632 nan 8.290 nan 0.000 0.515 120 L N -2.071 119.161 121.223 0.015 0.000 2.381 120 L HA 0.987 5.327 4.340 0.000 0.000 0.268 120 L C 0.406 177.291 176.870 0.025 0.000 0.997 120 L CA -0.574 54.278 54.840 0.019 0.000 0.818 120 L CB 1.898 43.969 42.059 0.019 0.000 1.310 120 L HN 0.276 nan 8.230 nan 0.000 0.416 121 G N 0.455 109.274 108.800 0.032 0.000 2.552 121 G HA2 0.840 4.800 3.960 0.000 0.000 0.318 121 G HA3 0.840 4.800 3.960 0.000 0.000 0.318 121 G C -0.495 174.438 174.900 0.055 0.000 1.240 121 G CA -0.341 44.784 45.100 0.042 0.000 1.002 121 G HN 1.163 nan 8.290 nan 0.000 0.493 122 G N -1.549 107.292 108.800 0.068 0.000 2.427 122 G HA2 0.445 4.405 3.960 0.000 0.000 0.306 122 G HA3 0.445 4.405 3.960 0.000 0.000 0.306 122 G C -1.472 173.469 174.900 0.068 0.000 1.280 122 G CA -0.555 44.595 45.100 0.084 0.000 0.837 122 G HN 0.678 nan 8.290 nan 0.000 0.482 123 E N 0.399 120.602 120.200 0.005 0.000 2.167 123 E HA 0.445 4.795 4.350 0.000 0.000 0.284 123 E C 0.401 176.922 176.600 -0.132 0.000 1.016 123 E CA -0.551 55.737 56.400 -0.185 0.000 0.817 123 E CB 0.590 30.059 29.700 -0.385 0.000 1.080 123 E HN 0.363 nan 8.360 nan 0.000 0.397 124 I N 4.382 124.881 120.570 -0.117 0.000 3.427 124 I HA -0.110 4.060 4.170 0.000 0.000 0.272 124 I C 1.254 177.305 176.117 -0.111 0.000 1.285 124 I CA 0.529 61.795 61.300 -0.055 0.000 1.300 124 I CB 0.308 38.303 38.000 -0.008 0.000 1.378 124 I HN 0.745 nan 8.210 nan 0.000 0.634 125 I N 0.333 120.849 120.570 -0.090 0.000 4.881 125 I HA 0.089 4.259 4.170 0.000 0.000 0.319 125 I C -0.378 175.649 176.117 -0.150 0.000 1.205 125 I CA 0.236 61.465 61.300 -0.118 0.000 1.368 125 I CB 1.024 38.975 38.000 -0.082 0.000 1.484 125 I HN 0.765 nan 8.210 nan 0.000 0.486 126 C N -1.290 117.937 119.300 -0.122 0.000 3.231 126 C HA 0.478 4.938 4.460 0.000 0.000 0.343 126 C C -1.602 173.431 174.990 0.072 0.000 1.349 126 C CA -0.895 58.031 59.018 -0.153 0.000 1.209 126 C CB 0.940 28.609 27.740 -0.118 0.000 1.475 126 C HN 0.197 nan 8.230 nan 0.000 0.460 127 Y N 1.099 121.337 120.300 -0.103 0.000 2.836 127 Y HA 0.493 5.043 4.550 0.000 0.000 0.359 127 Y C 0.263 176.075 175.900 -0.148 0.000 1.060 127 Y CA -1.255 56.784 58.100 -0.101 0.000 1.161 127 Y CB 0.764 39.181 38.460 -0.071 0.000 1.225 127 Y HN 0.580 nan 8.280 nan 0.000 0.621 128 V N 2.838 122.706 119.914 -0.078 0.000 2.397 128 V HA 0.482 4.602 4.120 0.000 0.000 0.262 128 V C 0.798 176.706 176.094 -0.311 0.000 1.047 128 V CA -0.431 61.668 62.300 -0.335 0.000 1.003 128 V CB -0.150 31.277 31.823 -0.660 0.000 1.037 128 V HN 0.674 nan 8.190 nan 0.000 0.480 129 A N 0.000 122.719 122.820 -0.169 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.038 52.037 0.002 0.000 0.836 129 A CB 0.000 19.007 19.000 0.012 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486