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 1bm9_1_B DATA FIRST_RESID 3 DATA SEQUENCE EEKRSSTGFL VKQRAFLKLY MITMTEQERL YGLKLLEVLR SEFKEIGFKP DATA SEQUENCE NHTEVYRSLH ELLDDGILKQ IKVKKEGAKL QEVVLYQFKD YEAAKLYKKQ DATA SEQUENCE LKVELDRCKK LIEKALSDNF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.584 176.600 -0.027 0.000 1.382 3 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 3 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 4 E N 2.053 122.237 120.200 -0.026 0.000 2.366 4 E HA -0.121 nan 4.350 nan 0.000 0.266 4 E C -0.276 176.306 176.600 -0.031 0.000 1.015 4 E CA 0.779 57.163 56.400 -0.026 0.000 0.906 4 E CB 0.159 29.845 29.700 -0.024 0.000 0.979 4 E HN 0.115 8.459 8.360 -0.026 0.000 0.443 5 K N -0.124 120.259 120.400 -0.029 0.000 2.428 5 K HA 0.235 nan 4.320 nan 0.000 0.279 5 K C -1.009 175.574 176.600 -0.028 0.000 1.041 5 K CA -0.925 55.342 56.287 -0.034 0.000 0.887 5 K CB 1.339 33.815 32.500 -0.041 0.000 1.535 5 K HN -0.049 8.186 8.250 -0.025 0.000 0.417 6 R N 0.951 121.432 120.500 -0.031 0.000 2.700 6 R HA 0.201 nan 4.340 nan 0.000 0.377 6 R C -1.309 174.976 176.300 -0.025 0.000 1.130 6 R CA -0.050 56.036 56.100 -0.024 0.000 1.055 6 R CB -0.081 30.206 30.300 -0.021 0.000 1.387 6 R HN 0.625 9.056 8.270 -0.037 -0.184 0.580 7 S N -2.547 113.135 115.700 -0.029 0.000 2.597 7 S HA 0.079 nan 4.470 nan 0.000 0.274 7 S C -1.575 173.008 174.600 -0.029 0.000 1.132 7 S CA -0.101 58.083 58.200 -0.028 0.000 0.835 7 S CB 2.276 65.454 63.200 -0.038 0.000 1.092 7 S HN -0.850 7.376 8.310 -0.031 0.066 0.457 8 S N -1.307 114.380 115.700 -0.021 0.000 2.302 8 S HA 0.025 nan 4.470 nan 0.000 0.258 8 S C -0.946 173.648 174.600 -0.011 0.000 0.957 8 S CA 0.786 58.974 58.200 -0.019 0.000 1.330 8 S CB 0.577 63.769 63.200 -0.015 0.000 0.982 8 S HN 0.374 8.674 8.310 -0.017 0.000 0.459 9 T N -1.062 113.490 114.554 -0.003 0.000 2.870 9 T HA 0.518 nan 4.350 nan 0.000 0.277 9 T C -0.173 174.541 174.700 0.022 0.000 1.000 9 T CA -1.759 60.347 62.100 0.011 0.000 0.982 9 T CB 2.806 71.683 68.868 0.015 0.000 1.249 9 T HN -0.352 7.886 8.240 -0.004 0.000 0.589 10 G N -1.065 107.763 108.800 0.047 0.000 2.331 10 G HA2 -0.177 nan 3.960 nan 0.000 0.402 10 G HA3 -0.177 nan 3.960 nan 0.000 0.402 10 G C -1.292 173.697 174.900 0.149 0.000 1.275 10 G CA -0.598 44.550 45.100 0.079 0.000 1.003 10 G HN -0.231 8.089 8.290 0.050 0.000 0.500 11 F N 0.180 120.124 119.950 -0.010 0.000 2.261 11 F HA 0.271 nan 4.527 nan 0.000 0.262 11 F C 0.692 176.483 175.800 -0.015 0.000 1.304 11 F CA 0.103 58.096 58.000 -0.013 0.000 1.054 11 F CB 0.729 39.721 39.000 -0.014 0.000 0.988 11 F HN -0.236 8.209 8.300 0.241 0.000 0.551 12 L N -1.548 119.374 121.223 -0.502 0.000 2.541 12 L HA 0.170 nan 4.340 nan 0.000 0.189 12 L C -1.044 175.717 176.870 -0.181 0.000 1.374 12 L CA 0.545 55.100 54.840 -0.475 0.000 2.938 12 L CB 1.150 42.805 42.059 -0.673 0.000 2.789 12 L HN -0.557 7.448 8.230 -0.374 0.000 1.068 13 V N -2.956 116.874 119.914 -0.140 0.000 2.882 13 V HA 0.043 nan 4.120 nan 0.000 0.295 13 V C -1.528 174.546 176.094 -0.033 0.000 1.273 13 V CA -1.122 61.150 62.300 -0.048 0.000 0.949 13 V CB 2.061 33.877 31.823 -0.011 0.000 1.071 13 V HN -0.451 7.630 8.190 -0.183 0.000 0.432 14 K N 5.609 126.021 120.400 0.021 0.000 2.336 14 K HA 0.076 nan 4.320 nan 0.000 0.262 14 K C 1.044 177.673 176.600 0.048 0.000 0.992 14 K CA -0.026 56.282 56.287 0.034 0.000 0.927 14 K CB 0.650 33.190 32.500 0.068 0.000 0.956 14 K HN 0.135 8.406 8.250 0.036 0.000 0.495 15 Q N 2.498 122.316 119.800 0.029 0.000 2.096 15 Q HA -0.374 nan 4.340 nan 0.000 0.204 15 Q C 1.960 178.084 176.000 0.206 0.000 0.982 15 Q CA 3.741 59.589 55.803 0.074 0.000 0.850 15 Q CB 0.005 28.798 28.738 0.092 0.000 0.901 15 Q HN 0.790 9.061 8.270 0.002 0.000 0.422 16 R N -1.850 118.752 120.500 0.171 0.000 2.091 16 R HA -0.227 nan 4.340 nan 0.000 0.238 16 R C 1.915 178.350 176.300 0.225 0.000 1.136 16 R CA 2.656 58.865 56.100 0.181 0.000 0.959 16 R CB -1.275 29.108 30.300 0.138 0.000 0.856 16 R HN 0.410 8.760 8.270 0.134 0.000 0.437 17 A N -0.797 122.164 122.820 0.236 0.000 1.902 17 A HA -0.150 nan 4.320 nan 0.000 0.217 17 A C 2.657 180.447 177.584 0.343 0.000 1.181 17 A CA 2.561 54.779 52.037 0.302 0.000 0.623 17 A CB -1.256 17.862 19.000 0.197 0.000 0.818 17 A HN 0.072 8.337 8.150 0.191 0.000 0.443 18 F N 0.025 120.068 119.950 0.155 0.000 2.134 18 F HA -0.336 nan 4.527 nan 0.000 0.299 18 F C 1.265 177.254 175.800 0.316 0.000 1.097 18 F CA 3.713 61.823 58.000 0.183 0.000 1.264 18 F CB 0.510 39.550 39.000 0.067 0.000 1.001 18 F HN -0.631 7.902 8.300 0.388 0.000 0.479 19 L N -2.088 119.395 121.223 0.434 0.000 2.109 19 L HA -0.452 nan 4.340 nan 0.000 0.207 19 L C 1.943 178.944 176.870 0.219 0.000 1.086 19 L CA 2.865 57.910 54.840 0.340 0.000 0.760 19 L CB -0.377 41.853 42.059 0.285 0.000 0.910 19 L HN 0.127 8.630 8.230 0.454 0.000 0.437 20 K N -0.210 120.291 120.400 0.169 0.000 2.097 20 K HA -0.363 nan 4.320 nan 0.000 0.206 20 K C 2.547 179.175 176.600 0.047 0.000 1.049 20 K CA 3.497 59.803 56.287 0.031 0.000 0.933 20 K CB -0.272 32.187 32.500 -0.069 0.000 0.717 20 K HN -0.109 8.268 8.250 0.211 0.000 0.442 21 L N -0.222 121.117 121.223 0.195 0.000 1.989 21 L HA -0.387 nan 4.340 nan 0.000 0.211 21 L C 1.531 178.391 176.870 -0.017 0.000 1.071 21 L CA 3.209 58.127 54.840 0.129 0.000 0.749 21 L CB -0.437 41.634 42.059 0.019 0.000 0.890 21 L HN -0.414 7.975 8.230 0.266 0.000 0.431 22 Y N -2.289 117.994 120.300 -0.029 0.000 2.128 22 Y HA -0.542 nan 4.550 nan 0.000 0.284 22 Y C 2.250 178.140 175.900 -0.016 0.000 1.154 22 Y CA 4.420 62.509 58.100 -0.020 0.000 1.149 22 Y CB -0.226 38.247 38.460 0.022 0.000 0.976 22 Y HN -0.868 7.527 8.280 0.190 0.000 0.505 23 M N -0.895 118.779 119.600 0.123 0.000 2.080 23 M HA -0.545 nan 4.480 nan 0.000 0.260 23 M C 2.100 178.384 176.300 -0.026 0.000 1.068 23 M CA 4.568 59.871 55.300 0.006 0.000 1.109 23 M CB -0.067 32.498 32.600 -0.058 0.000 1.342 23 M HN -0.059 8.326 8.290 0.158 0.000 0.405 24 I N -0.995 119.589 120.570 0.023 0.000 2.208 24 I HA -0.571 nan 4.170 nan 0.000 0.245 24 I C 1.762 177.987 176.117 0.180 0.000 1.097 24 I CA 4.590 65.981 61.300 0.151 0.000 1.363 24 I CB -0.396 37.716 38.000 0.187 0.000 1.051 24 I HN -0.167 8.051 8.210 0.014 0.000 0.413 25 T N 2.253 116.851 114.554 0.073 0.000 2.904 25 T HA -0.246 nan 4.350 nan 0.000 0.267 25 T C 2.047 176.755 174.700 0.013 0.000 1.059 25 T CA 4.774 66.897 62.100 0.039 0.000 1.137 25 T CB -0.393 68.435 68.868 -0.067 0.000 0.879 25 T HN -0.339 7.840 8.240 0.033 0.080 0.467 26 M N 0.778 120.372 119.600 -0.009 0.000 2.229 26 M HA -0.371 nan 4.480 nan 0.000 0.264 26 M C 1.620 177.844 176.300 -0.127 0.000 1.063 26 M CA 4.685 59.954 55.300 -0.051 0.000 1.114 26 M CB -0.039 32.534 32.600 -0.044 0.000 1.387 26 M HN 0.401 8.489 8.290 0.007 0.206 0.420 27 T N 2.117 116.564 114.554 -0.177 0.000 2.857 27 T HA -0.239 nan 4.350 nan 0.000 0.266 27 T C 2.713 177.269 174.700 -0.240 0.000 1.048 27 T CA 4.768 66.650 62.100 -0.363 0.000 1.139 27 T CB -0.954 67.423 68.868 -0.819 0.000 0.874 27 T HN 0.231 8.389 8.240 -0.138 0.000 0.455 28 E N 2.223 122.430 120.200 0.012 0.000 2.118 28 E HA -0.310 nan 4.350 nan 0.000 0.195 28 E C 1.869 178.467 176.600 -0.002 0.000 0.992 28 E CA 2.691 59.155 56.400 0.106 0.000 0.804 28 E CB -0.197 29.606 29.700 0.173 0.000 0.741 28 E HN -0.185 8.229 8.360 0.091 0.000 0.458 29 Q N -3.228 116.553 119.800 -0.032 0.000 2.246 29 Q HA 0.042 nan 4.340 nan 0.000 0.202 29 Q C -1.071 174.883 176.000 -0.077 0.000 0.883 29 Q CA -0.310 55.469 55.803 -0.040 0.000 0.952 29 Q CB -0.007 28.715 28.738 -0.027 0.000 1.078 29 Q HN -0.647 7.594 8.270 -0.030 0.011 0.493 30 E N -3.971 116.153 120.200 -0.126 0.000 2.513 30 E HA -0.474 nan 4.350 nan 0.000 0.257 30 E C -0.973 175.470 176.600 -0.263 0.000 1.098 30 E CA 1.060 57.359 56.400 -0.168 0.000 0.752 30 E CB -1.928 27.718 29.700 -0.091 0.000 1.324 30 E HN -0.059 8.021 8.360 -0.133 0.200 0.403 31 R N -5.287 115.028 120.500 -0.308 0.000 2.642 31 R HA 0.268 nan 4.340 nan 0.000 0.435 31 R C -1.047 174.978 176.300 -0.458 0.000 1.046 31 R CA -1.084 54.765 56.100 -0.419 0.000 1.103 31 R CB 1.030 31.244 30.300 -0.143 0.000 1.425 31 R HN 0.264 8.371 8.270 -0.239 0.020 0.586 32 L N 2.918 123.868 121.223 -0.454 0.000 2.397 32 L HA 0.207 nan 4.340 nan 0.000 0.263 32 L C -2.074 174.662 176.870 -0.222 0.000 1.136 32 L CA -0.958 53.726 54.840 -0.259 0.000 1.019 32 L CB -0.079 41.883 42.059 -0.161 0.000 1.352 32 L HN -0.025 7.938 8.230 -0.445 0.000 0.420 33 Y N 1.673 122.020 120.300 0.080 0.000 2.310 33 Y HA -0.014 nan 4.550 nan 0.000 0.326 33 Y C 0.399 176.396 175.900 0.162 0.000 1.151 33 Y CA -0.443 57.712 58.100 0.091 0.000 1.195 33 Y CB 0.713 39.193 38.460 0.033 0.000 1.210 33 Y HN -0.509 7.686 8.280 -0.142 0.000 0.483 34 G N 1.106 110.132 108.800 0.376 0.000 2.509 34 G HA2 -0.111 nan 3.960 nan 0.000 0.218 34 G HA3 -0.111 nan 3.960 nan 0.000 0.218 34 G C -0.628 174.407 174.900 0.225 0.000 1.124 34 G CA 0.487 45.819 45.100 0.386 0.000 0.776 34 G HN 0.164 8.640 8.290 0.310 0.000 0.547 35 L N -0.938 120.395 121.223 0.183 0.000 2.322 35 L HA 0.076 nan 4.340 nan 0.000 0.279 35 L C -0.485 176.445 176.870 0.100 0.000 1.036 35 L CA -0.237 54.672 54.840 0.114 0.000 0.807 35 L CB 0.925 43.023 42.059 0.065 0.000 1.226 35 L HN -0.519 7.793 8.230 0.218 0.049 0.433 36 K N -1.479 118.960 120.400 0.064 0.000 3.071 36 K HA -0.296 nan 4.320 nan 0.000 0.265 36 K C 0.114 176.738 176.600 0.040 0.000 1.060 36 K CA 0.690 56.999 56.287 0.038 0.000 0.767 36 K CB -1.709 30.809 32.500 0.030 0.000 1.241 36 K HN 0.411 8.698 8.250 0.060 0.000 0.486 37 L N -0.605 120.644 121.223 0.045 0.000 2.071 37 L HA -0.106 nan 4.340 nan 0.000 0.201 37 L C 0.538 177.395 176.870 -0.022 0.000 1.076 37 L CA 2.988 57.842 54.840 0.024 0.000 0.755 37 L CB -0.095 41.985 42.059 0.034 0.000 0.915 37 L HN -0.059 8.182 8.230 0.061 0.025 0.445 38 L N -2.201 118.993 121.223 -0.048 0.000 2.127 38 L HA -0.364 nan 4.340 nan 0.000 0.211 38 L C 1.376 178.178 176.870 -0.113 0.000 1.089 38 L CA 3.348 58.120 54.840 -0.113 0.000 0.757 38 L CB -0.760 41.147 42.059 -0.253 0.000 0.899 38 L HN 0.012 8.225 8.230 -0.029 0.000 0.434 39 E N -2.877 117.272 120.200 -0.085 0.000 2.216 39 E HA -0.161 nan 4.350 nan 0.000 0.192 39 E C 2.576 179.138 176.600 -0.064 0.000 0.988 39 E CA 3.210 59.567 56.400 -0.072 0.000 0.834 39 E CB -0.608 29.064 29.700 -0.048 0.000 0.772 39 E HN 0.457 8.765 8.360 -0.070 0.010 0.479 40 V N 1.474 121.356 119.914 -0.054 0.000 2.346 40 V HA -0.272 nan 4.120 nan 0.000 0.244 40 V C 1.844 177.863 176.094 -0.124 0.000 1.037 40 V CA 4.031 66.292 62.300 -0.065 0.000 1.029 40 V CB -0.525 31.280 31.823 -0.030 0.000 0.663 40 V HN -0.609 7.484 8.190 -0.036 0.076 0.454 41 L N -0.716 120.438 121.223 -0.115 0.000 1.989 41 L HA -0.401 nan 4.340 nan 0.000 0.211 41 L C 2.011 178.790 176.870 -0.152 0.000 1.071 41 L CA 3.082 57.833 54.840 -0.148 0.000 0.749 41 L CB -1.217 40.819 42.059 -0.038 0.000 0.890 41 L HN 0.177 8.361 8.230 -0.077 0.000 0.431 42 R N -2.814 117.623 120.500 -0.106 0.000 2.091 42 R HA -0.424 nan 4.340 nan 0.000 0.238 42 R C 2.471 178.719 176.300 -0.087 0.000 1.136 42 R CA 3.641 59.684 56.100 -0.094 0.000 0.959 42 R CB -0.482 29.755 30.300 -0.105 0.000 0.856 42 R HN 0.346 8.443 8.270 -0.104 0.110 0.437 43 S N -1.469 114.167 115.700 -0.107 0.000 2.423 43 S HA -0.260 nan 4.470 nan 0.000 0.231 43 S C 1.753 176.264 174.600 -0.149 0.000 1.014 43 S CA 3.064 61.206 58.200 -0.097 0.000 0.965 43 S CB -0.345 62.807 63.200 -0.079 0.000 0.785 43 S HN -0.512 7.728 8.310 -0.107 0.005 0.495 44 E N 1.267 121.292 120.200 -0.292 0.000 2.077 44 E HA -0.273 nan 4.350 nan 0.000 0.193 44 E C 2.825 179.155 176.600 -0.450 0.000 0.989 44 E CA 3.008 59.120 56.400 -0.481 0.000 0.800 44 E CB -0.123 29.050 29.700 -0.877 0.000 0.746 44 E HN -0.422 7.635 8.360 -0.302 0.122 0.452 45 F N -2.862 117.071 119.950 -0.029 0.000 2.446 45 F HA 0.099 nan 4.527 nan 0.000 0.292 45 F C 1.027 176.847 175.800 0.034 0.000 1.096 45 F CA 0.288 58.314 58.000 0.044 0.000 1.438 45 F CB 0.529 39.599 39.000 0.117 0.000 1.107 45 F HN -0.689 7.392 8.300 -0.364 0.000 0.546 46 K N 0.492 120.969 120.400 0.128 0.000 2.666 46 K HA -0.558 nan 4.320 nan 0.000 0.196 46 K C 0.939 177.584 176.600 0.075 0.000 0.808 46 K CA 3.553 59.877 56.287 0.061 0.000 0.967 46 K CB -0.666 31.839 32.500 0.008 0.000 1.358 46 K HN -0.151 8.157 8.250 0.098 0.000 0.576 47 E N -1.208 119.038 120.200 0.077 0.000 2.015 47 E HA -0.220 nan 4.350 nan 0.000 0.191 47 E C 2.020 178.672 176.600 0.088 0.000 0.991 47 E CA 1.945 58.386 56.400 0.068 0.000 0.802 47 E CB -0.223 29.512 29.700 0.058 0.000 0.759 47 E HN 0.012 8.372 8.360 0.080 0.048 0.447 48 I N -2.212 118.437 120.570 0.132 0.000 2.423 48 I HA -0.264 nan 4.170 nan 0.000 0.254 48 I C 0.969 177.154 176.117 0.113 0.000 1.151 48 I CA 0.991 62.368 61.300 0.129 0.000 1.421 48 I CB 0.452 38.561 38.000 0.181 0.000 1.079 48 I HN -0.358 7.946 8.210 0.158 0.000 0.431 49 G N -1.573 107.309 108.800 0.137 0.000 2.141 49 G HA2 -0.315 nan 3.960 nan 0.000 0.195 49 G HA3 -0.315 nan 3.960 nan 0.000 0.195 49 G C -0.953 174.050 174.900 0.171 0.000 1.012 49 G CA -0.568 44.600 45.100 0.113 0.000 0.696 49 G HN -0.495 7.726 8.290 0.151 0.159 0.508 50 F N 2.289 122.251 119.950 0.021 0.000 2.361 50 F HA 0.143 nan 4.527 nan 0.000 0.364 50 F C -2.376 173.447 175.800 0.037 0.000 1.117 50 F CA -2.495 55.480 58.000 -0.042 0.000 1.071 50 F CB 1.483 40.355 39.000 -0.212 0.000 1.188 50 F HN -0.897 7.587 8.300 0.306 0.000 0.464 51 K N 8.797 129.053 120.400 -0.240 0.000 2.257 51 K HA 0.195 nan 4.320 nan 0.000 0.270 51 K C -1.706 174.550 176.600 -0.573 0.000 1.098 51 K CA -3.517 52.577 56.287 -0.321 0.000 0.943 51 K CB 0.352 32.783 32.500 -0.115 0.000 1.316 51 K HN 0.041 8.288 8.250 -0.005 0.000 0.447 52 P HA -0.177 nan 4.420 nan 0.000 0.258 52 P C -1.447 175.728 177.300 -0.209 0.000 1.172 52 P CA 0.082 62.846 63.100 -0.561 0.000 0.762 52 P CB 0.253 31.770 31.700 -0.305 0.000 0.764 53 N N 4.243 122.896 118.700 -0.078 0.000 2.458 53 N HA -0.266 nan 4.740 nan 0.000 0.258 53 N C 0.741 176.297 175.510 0.077 0.000 1.219 53 N CA -0.031 53.035 53.050 0.027 0.000 0.902 53 N CB 1.492 40.025 38.487 0.076 0.000 1.076 53 N HN -0.494 8.092 8.380 -0.054 -0.239 0.455 54 H N 5.747 124.822 119.070 0.009 0.000 2.353 54 H HA -0.245 nan 4.556 nan 0.000 0.300 54 H C 1.388 176.753 175.328 0.061 0.000 1.090 54 H CA 3.894 59.957 56.048 0.025 0.000 1.327 54 H CB 0.457 30.223 29.762 0.006 0.000 1.383 54 H HN 0.433 8.817 8.280 0.173 0.000 0.508 55 T N -3.570 111.113 114.554 0.216 0.000 3.067 55 T HA 0.018 nan 4.350 nan 0.000 0.257 55 T C 2.214 177.024 174.700 0.183 0.000 1.105 55 T CA 2.869 65.067 62.100 0.164 0.000 1.104 55 T CB -0.142 68.760 68.868 0.058 0.000 0.925 55 T HN -0.358 8.207 8.240 0.175 -0.219 0.498 56 E N 1.397 121.688 120.200 0.152 0.000 2.072 56 E HA -0.141 nan 4.350 nan 0.000 0.190 56 E C 1.749 178.432 176.600 0.138 0.000 0.982 56 E CA 2.382 58.865 56.400 0.139 0.000 0.803 56 E CB -0.567 29.211 29.700 0.131 0.000 0.755 56 E HN -0.017 8.425 8.360 0.137 0.000 0.453 57 V N 0.556 120.550 119.914 0.133 0.000 2.343 57 V HA -0.375 nan 4.120 nan 0.000 0.247 57 V C 1.645 177.796 176.094 0.096 0.000 1.051 57 V CA 4.700 67.060 62.300 0.101 0.000 1.036 57 V CB -0.779 31.083 31.823 0.065 0.000 0.654 57 V HN -0.009 8.256 8.190 0.125 0.000 0.451 58 Y N -0.330 120.011 120.300 0.069 0.000 2.145 58 Y HA -0.498 nan 4.550 nan 0.000 0.286 58 Y C 1.666 177.592 175.900 0.043 0.000 1.145 58 Y CA 4.017 62.143 58.100 0.044 0.000 1.148 58 Y CB 0.165 38.631 38.460 0.010 0.000 0.981 58 Y HN -0.726 7.733 8.280 0.299 0.000 0.507 59 R N -1.908 118.677 120.500 0.142 0.000 2.081 59 R HA -0.463 nan 4.340 nan 0.000 0.235 59 R C 2.547 178.868 176.300 0.036 0.000 1.131 59 R CA 3.795 59.959 56.100 0.106 0.000 0.960 59 R CB -0.151 30.237 30.300 0.148 0.000 0.856 59 R HN -0.066 8.242 8.270 0.244 0.108 0.436 60 S N 0.535 116.256 115.700 0.036 0.000 2.382 60 S HA -0.286 nan 4.470 nan 0.000 0.228 60 S C 1.886 176.453 174.600 -0.055 0.000 1.027 60 S CA 3.692 61.902 58.200 0.017 0.000 0.991 60 S CB -0.172 63.060 63.200 0.054 0.000 0.823 60 S HN -0.265 8.085 8.310 0.067 0.000 0.469 61 L N 1.917 123.077 121.223 -0.105 0.000 2.046 61 L HA -0.360 nan 4.340 nan 0.000 0.208 61 L C 0.924 177.670 176.870 -0.206 0.000 1.077 61 L CA 3.092 57.809 54.840 -0.206 0.000 0.747 61 L CB -0.180 41.721 42.059 -0.263 0.000 0.896 61 L HN -0.745 7.434 8.230 -0.085 0.000 0.432 62 H N -2.450 116.441 119.070 -0.298 0.000 2.529 62 H HA -0.160 nan 4.556 nan 0.000 0.277 62 H C 2.577 177.848 175.328 -0.095 0.000 0.999 62 H CA 3.466 59.391 56.048 -0.206 0.000 1.256 62 H CB 0.106 29.717 29.762 -0.251 0.000 1.402 62 H HN -0.480 7.769 8.280 -0.052 0.000 0.566 63 E N 1.031 121.233 120.200 0.004 0.000 2.072 63 E HA -0.257 nan 4.350 nan 0.000 0.190 63 E C 2.294 178.869 176.600 -0.042 0.000 0.982 63 E CA 3.212 59.613 56.400 0.001 0.000 0.803 63 E CB 0.041 29.753 29.700 0.020 0.000 0.755 63 E HN -0.077 8.292 8.360 0.015 0.000 0.453 64 L N -1.027 120.143 121.223 -0.088 0.000 2.131 64 L HA -0.327 nan 4.340 nan 0.000 0.210 64 L C 2.339 179.162 176.870 -0.079 0.000 1.092 64 L CA 2.980 57.757 54.840 -0.104 0.000 0.759 64 L CB -0.290 41.682 42.059 -0.145 0.000 0.903 64 L HN -0.191 7.981 8.230 -0.096 0.000 0.435 65 L N -0.896 120.257 121.223 -0.117 0.000 2.007 65 L HA -0.430 nan 4.340 nan 0.000 0.205 65 L C 2.513 179.351 176.870 -0.053 0.000 1.073 65 L CA 3.290 58.069 54.840 -0.102 0.000 0.744 65 L CB -0.466 41.461 42.059 -0.219 0.000 0.898 65 L HN -0.371 7.761 8.230 -0.163 0.000 0.435 66 D N 0.219 120.593 120.400 -0.043 0.000 2.182 66 D HA -0.246 nan 4.640 nan 0.000 0.201 66 D C 1.777 178.081 176.300 0.007 0.000 0.986 66 D CA 2.939 56.936 54.000 -0.004 0.000 0.847 66 D CB -0.415 40.397 40.800 0.021 0.000 0.942 66 D HN -0.020 8.314 8.370 -0.060 0.000 0.467 67 D N -3.154 117.248 120.400 0.003 0.000 2.363 67 D HA -0.002 nan 4.640 nan 0.000 0.220 67 D C 1.129 177.439 176.300 0.017 0.000 0.994 67 D CA 0.438 54.446 54.000 0.013 0.000 0.890 67 D CB 0.097 40.904 40.800 0.011 0.000 0.906 67 D HN -0.419 7.947 8.370 -0.008 0.000 0.530 68 G N -2.219 106.590 108.800 0.015 0.000 2.136 68 G HA2 -0.462 nan 3.960 nan 0.000 0.242 68 G HA3 -0.462 nan 3.960 nan 0.000 0.242 68 G C 0.008 174.938 174.900 0.050 0.000 0.989 68 G CA 0.668 45.784 45.100 0.028 0.000 0.682 68 G HN -0.121 7.977 8.290 0.005 0.195 0.522 69 I N -1.101 119.500 120.570 0.053 0.000 2.585 69 I HA -0.091 nan 4.170 nan 0.000 0.254 69 I C -0.374 175.857 176.117 0.190 0.000 1.129 69 I CA 2.158 63.523 61.300 0.109 0.000 1.455 69 I CB 0.853 38.892 38.000 0.066 0.000 1.111 69 I HN -0.515 7.673 8.210 0.025 0.037 0.433 70 L N -3.180 118.100 121.223 0.095 0.000 2.313 70 L HA 0.498 nan 4.340 nan 0.000 0.268 70 L C -2.045 174.859 176.870 0.057 0.000 1.010 70 L CA -1.269 53.613 54.840 0.069 0.000 0.814 70 L CB 2.767 44.826 42.059 -0.001 0.000 1.304 70 L HN -0.599 7.657 8.230 0.043 0.000 0.441 71 K N -2.826 117.605 120.400 0.052 0.000 2.469 71 K HA 0.392 nan 4.320 nan 0.000 0.254 71 K C -2.517 174.072 176.600 -0.019 0.000 0.939 71 K CA -2.064 54.237 56.287 0.023 0.000 0.812 71 K CB 3.082 35.585 32.500 0.005 0.000 1.301 71 K HN 0.735 9.007 8.250 0.038 0.000 0.433 72 Q N 2.185 121.939 119.800 -0.077 0.000 2.278 72 Q HA 0.482 nan 4.340 nan 0.000 0.257 72 Q C -0.957 174.909 176.000 -0.223 0.000 0.928 72 Q CA -0.716 54.922 55.803 -0.275 0.000 0.932 72 Q CB 1.253 29.873 28.738 -0.196 0.000 1.221 72 Q HN 0.311 8.556 8.270 -0.042 0.000 0.434 73 I N 8.327 128.729 120.570 -0.281 0.000 2.404 73 I HA 0.200 nan 4.170 nan 0.000 0.293 73 I C -1.641 174.382 176.117 -0.157 0.000 0.992 73 I CA -1.141 60.058 61.300 -0.169 0.000 1.149 73 I CB 2.458 40.380 38.000 -0.131 0.000 1.315 73 I HN 1.096 9.054 8.210 -0.420 0.000 0.446 74 K N 6.579 126.920 120.400 -0.098 0.000 2.423 74 K HA 0.380 nan 4.320 nan 0.000 0.234 74 K C -1.215 175.357 176.600 -0.047 0.000 1.051 74 K CA -0.947 55.298 56.287 -0.071 0.000 1.021 74 K CB -0.393 32.076 32.500 -0.051 0.000 1.474 74 K HN 0.216 8.418 8.250 -0.081 0.000 0.474 75 V N 5.573 125.462 119.914 -0.043 0.000 2.415 75 V HA -0.099 nan 4.120 nan 0.000 0.267 75 V C -0.498 175.580 176.094 -0.027 0.000 1.042 75 V CA -0.035 62.247 62.300 -0.031 0.000 1.000 75 V CB 0.075 31.884 31.823 -0.024 0.000 1.015 75 V HN 0.736 8.896 8.190 -0.049 0.000 0.478 76 K N 8.169 128.555 120.400 -0.023 0.000 2.248 76 K HA 0.237 nan 4.320 nan 0.000 0.281 76 K C -1.187 175.401 176.600 -0.020 0.000 1.054 76 K CA -0.249 56.026 56.287 -0.020 0.000 0.903 76 K CB 0.867 33.357 32.500 -0.016 0.000 1.077 76 K HN 0.293 8.529 8.250 -0.022 0.000 0.474 77 K N 5.270 125.657 120.400 -0.022 0.000 2.292 77 K HA 0.205 nan 4.320 nan 0.000 0.257 77 K C -0.769 175.819 176.600 -0.020 0.000 0.940 77 K CA -1.910 54.363 56.287 -0.022 0.000 0.811 77 K CB 2.459 34.941 32.500 -0.029 0.000 1.120 77 K HN -0.019 8.103 8.250 -0.023 0.114 0.428 78 E N 4.535 124.724 120.200 -0.017 0.000 2.259 78 E HA 0.025 nan 4.350 nan 0.000 0.281 78 E C 0.385 176.975 176.600 -0.016 0.000 1.027 78 E CA 0.215 56.606 56.400 -0.015 0.000 0.838 78 E CB 0.335 30.028 29.700 -0.012 0.000 1.066 78 E HN 0.544 8.895 8.360 -0.016 0.000 0.401 79 G N 3.746 112.537 108.800 -0.016 0.000 2.155 79 G HA2 -0.288 nan 3.960 nan 0.000 0.257 79 G HA3 -0.288 nan 3.960 nan 0.000 0.257 79 G C -0.972 173.916 174.900 -0.020 0.000 0.983 79 G CA 0.160 45.250 45.100 -0.016 0.000 0.676 79 G HN 0.435 8.716 8.290 -0.015 0.000 0.528 80 A N -1.317 121.489 122.820 -0.024 0.000 2.279 80 A HA 0.175 nan 4.320 nan 0.000 0.303 80 A C 0.689 178.254 177.584 -0.031 0.000 1.108 80 A CA -0.538 51.481 52.037 -0.031 0.000 0.830 80 A CB 0.869 19.847 19.000 -0.037 0.000 1.106 80 A HN -0.529 7.539 8.150 -0.022 0.068 0.493 81 K N 0.004 120.382 120.400 -0.038 0.000 2.032 81 K HA -0.192 nan 4.320 nan 0.000 0.209 81 K C 0.058 176.636 176.600 -0.036 0.000 1.048 81 K CA 1.504 57.770 56.287 -0.037 0.000 0.927 81 K CB -0.357 32.117 32.500 -0.044 0.000 0.712 81 K HN 0.301 8.526 8.250 -0.043 0.000 0.441 82 L N -1.172 120.024 121.223 -0.045 0.000 2.309 82 L HA 0.160 nan 4.340 nan 0.000 0.282 82 L C -0.149 176.701 176.870 -0.034 0.000 1.036 82 L CA -0.760 54.056 54.840 -0.040 0.000 0.806 82 L CB 0.495 42.523 42.059 -0.053 0.000 1.220 82 L HN -0.561 7.636 8.230 -0.055 0.000 0.429 83 Q N 0.233 120.018 119.800 -0.025 0.000 2.297 83 Q HA -0.198 nan 4.340 nan 0.000 0.204 83 Q C -0.116 175.871 176.000 -0.021 0.000 0.962 83 Q CA 1.633 57.423 55.803 -0.021 0.000 0.879 83 Q CB 0.991 29.720 28.738 -0.015 0.000 0.947 83 Q HN 0.313 8.570 8.270 -0.022 0.000 0.462 84 E N -3.385 116.802 120.200 -0.023 0.000 2.294 84 E HA 0.303 nan 4.350 nan 0.000 0.272 84 E C -1.481 175.103 176.600 -0.027 0.000 0.896 84 E CA -1.024 55.363 56.400 -0.023 0.000 0.802 84 E CB 2.378 32.069 29.700 -0.015 0.000 1.267 84 E HN -0.537 7.787 8.360 -0.023 0.022 0.406 85 V N 7.848 127.742 119.914 -0.033 0.000 2.347 85 V HA 0.274 nan 4.120 nan 0.000 0.280 85 V C -1.212 174.866 176.094 -0.026 0.000 1.021 85 V CA -1.052 61.228 62.300 -0.033 0.000 0.847 85 V CB 0.835 32.626 31.823 -0.053 0.000 0.990 85 V HN 1.015 9.093 8.190 -0.034 0.092 0.444 86 V N 7.395 127.295 119.914 -0.023 0.000 2.432 86 V HA 0.564 nan 4.120 nan 0.000 0.271 86 V C -0.876 175.162 176.094 -0.094 0.000 1.046 86 V CA 0.053 62.300 62.300 -0.089 0.000 0.945 86 V CB -0.800 30.975 31.823 -0.081 0.000 0.992 86 V HN 0.488 8.675 8.190 -0.004 0.000 0.471 87 L N 4.028 125.122 121.223 -0.216 0.000 2.327 87 L HA 0.984 nan 4.340 nan 0.000 0.258 87 L C -2.041 174.503 176.870 -0.544 0.000 1.024 87 L CA -1.707 53.006 54.840 -0.212 0.000 0.825 87 L CB 2.849 44.919 42.059 0.018 0.000 1.386 87 L HN 0.731 8.819 8.230 -0.237 0.000 0.417 88 Y N -2.196 118.023 120.300 -0.134 0.000 2.409 88 Y HA 0.532 nan 4.550 nan 0.000 0.339 88 Y C -0.361 175.388 175.900 -0.253 0.000 1.033 88 Y CA -0.963 57.029 58.100 -0.179 0.000 1.094 88 Y CB 2.426 40.767 38.460 -0.199 0.000 1.210 88 Y HN -0.399 7.868 8.280 -0.022 0.000 0.456 89 Q N -1.905 117.816 119.800 -0.132 0.000 2.495 89 Q HA 0.331 nan 4.340 nan 0.000 0.287 89 Q C -1.276 174.613 176.000 -0.185 0.000 1.078 89 Q CA -2.298 53.374 55.803 -0.219 0.000 0.793 89 Q CB 5.247 33.910 28.738 -0.125 0.000 1.459 89 Q HN 0.394 8.618 8.270 -0.077 0.000 0.422 90 F N -0.518 119.407 119.950 -0.042 0.000 2.484 90 F HA -0.046 nan 4.527 nan 0.000 0.360 90 F C -0.134 175.667 175.800 0.002 0.000 1.101 90 F CA 1.461 59.452 58.000 -0.015 0.000 1.251 90 F CB 0.061 39.036 39.000 -0.042 0.000 1.132 90 F HN 0.271 8.437 8.300 -0.225 0.000 0.570 91 K N 1.457 122.004 120.400 0.246 0.000 2.306 91 K HA 0.042 nan 4.320 nan 0.000 0.200 91 K C -0.139 176.539 176.600 0.131 0.000 1.083 91 K CA 0.514 56.883 56.287 0.138 0.000 0.959 91 K CB 1.665 34.220 32.500 0.092 0.000 0.994 91 K HN 0.326 8.643 8.250 0.297 0.112 0.492 92 D N -0.524 119.965 120.400 0.150 0.000 2.375 92 D HA 0.202 nan 4.640 nan 0.000 0.259 92 D C -0.936 175.400 176.300 0.059 0.000 1.235 92 D CA -1.305 52.749 54.000 0.089 0.000 0.924 92 D CB 0.358 41.190 40.800 0.052 0.000 1.143 92 D HN -0.670 7.705 8.370 0.186 0.107 0.529 93 Y N 6.283 126.483 120.300 -0.167 0.000 2.457 93 Y HA -0.139 nan 4.550 nan 0.000 0.292 93 Y C 0.648 176.369 175.900 -0.297 0.000 1.125 93 Y CA 1.488 59.320 58.100 -0.447 0.000 1.254 93 Y CB 0.638 38.821 38.460 -0.462 0.000 1.012 93 Y HN 0.470 8.828 8.280 0.130 0.000 0.555 94 E N -0.818 119.255 120.200 -0.211 0.000 2.106 94 E HA -0.358 nan 4.350 nan 0.000 0.192 94 E C 1.995 178.481 176.600 -0.190 0.000 0.984 94 E CA 2.349 58.607 56.400 -0.237 0.000 0.806 94 E CB -1.005 28.624 29.700 -0.118 0.000 0.750 94 E HN -0.282 8.119 8.360 -0.076 -0.086 0.458 95 A N -0.839 121.914 122.820 -0.112 0.000 1.898 95 A HA -0.165 nan 4.320 nan 0.000 0.216 95 A C 1.836 179.388 177.584 -0.054 0.000 1.181 95 A CA 2.855 54.861 52.037 -0.053 0.000 0.620 95 A CB -0.790 18.207 19.000 -0.005 0.000 0.819 95 A HN -0.427 7.956 8.150 -0.079 -0.281 0.442 96 A N -1.639 121.107 122.820 -0.123 0.000 1.883 96 A HA -0.356 nan 4.320 nan 0.000 0.217 96 A C 2.150 179.640 177.584 -0.155 0.000 1.186 96 A CA 3.384 55.348 52.037 -0.122 0.000 0.624 96 A CB -0.809 18.020 19.000 -0.286 0.000 0.822 96 A HN -0.255 7.820 8.150 -0.124 0.000 0.444 97 K N -2.011 118.156 120.400 -0.388 0.000 2.148 97 K HA -0.247 nan 4.320 nan 0.000 0.204 97 K C 2.477 178.983 176.600 -0.155 0.000 1.050 97 K CA 2.987 59.072 56.287 -0.336 0.000 0.942 97 K CB -0.121 32.065 32.500 -0.523 0.000 0.724 97 K HN -0.343 7.568 8.250 -0.563 0.000 0.446 98 L N 0.306 121.459 121.223 -0.117 0.000 2.017 98 L HA -0.391 nan 4.340 nan 0.000 0.208 98 L C 1.404 178.272 176.870 -0.003 0.000 1.073 98 L CA 3.149 57.956 54.840 -0.055 0.000 0.745 98 L CB -0.210 41.827 42.059 -0.038 0.000 0.894 98 L HN -0.360 7.775 8.230 -0.158 0.000 0.432 99 Y N -0.774 119.483 120.300 -0.071 0.000 2.081 99 Y HA -0.657 nan 4.550 nan 0.000 0.280 99 Y C 1.756 177.630 175.900 -0.042 0.000 1.163 99 Y CA 4.144 62.221 58.100 -0.039 0.000 1.135 99 Y CB -0.127 38.324 38.460 -0.015 0.000 0.970 99 Y HN 0.203 8.568 8.280 0.141 0.000 0.498 100 K N -2.350 118.146 120.400 0.159 0.000 2.059 100 K HA -0.507 nan 4.320 nan 0.000 0.212 100 K C 2.519 179.082 176.600 -0.062 0.000 1.050 100 K CA 3.628 59.943 56.287 0.047 0.000 0.927 100 K CB -0.442 32.075 32.500 0.029 0.000 0.714 100 K HN -0.355 8.029 8.250 0.223 0.000 0.447 101 K N -1.257 119.099 120.400 -0.073 0.000 2.057 101 K HA -0.253 nan 4.320 nan 0.000 0.206 101 K C 2.876 179.414 176.600 -0.103 0.000 1.050 101 K CA 2.555 58.793 56.287 -0.082 0.000 0.935 101 K CB -0.337 32.118 32.500 -0.075 0.000 0.715 101 K HN -0.607 7.522 8.250 -0.059 0.085 0.439 102 Q N -0.713 119.003 119.800 -0.139 0.000 2.167 102 Q HA -0.233 nan 4.340 nan 0.000 0.202 102 Q C 2.712 178.596 176.000 -0.194 0.000 0.970 102 Q CA 2.094 57.800 55.803 -0.161 0.000 0.855 102 Q CB -0.401 28.227 28.738 -0.184 0.000 0.911 102 Q HN -0.320 7.869 8.270 -0.136 0.000 0.438 103 L N -0.707 120.362 121.223 -0.257 0.000 2.156 103 L HA -0.206 nan 4.340 nan 0.000 0.208 103 L C 1.865 178.668 176.870 -0.112 0.000 1.095 103 L CA 2.361 57.073 54.840 -0.213 0.000 0.770 103 L CB -0.736 41.175 42.059 -0.247 0.000 0.914 103 L HN 0.222 8.260 8.230 -0.298 0.013 0.439 104 K N 0.248 120.591 120.400 -0.095 0.000 2.063 104 K HA -0.332 nan 4.320 nan 0.000 0.208 104 K C 2.203 178.770 176.600 -0.054 0.000 1.048 104 K CA 3.223 59.471 56.287 -0.064 0.000 0.928 104 K CB -0.463 32.002 32.500 -0.057 0.000 0.713 104 K HN -0.124 8.062 8.250 -0.107 0.000 0.442 105 V N -1.163 118.714 119.914 -0.062 0.000 2.307 105 V HA -0.382 nan 4.120 nan 0.000 0.245 105 V C 2.270 178.336 176.094 -0.047 0.000 1.045 105 V CA 4.347 66.617 62.300 -0.050 0.000 1.024 105 V CB -0.865 30.926 31.823 -0.052 0.000 0.651 105 V HN -0.548 7.585 8.190 -0.076 0.012 0.449 106 E N -0.963 119.203 120.200 -0.057 0.000 2.077 106 E HA -0.346 nan 4.350 nan 0.000 0.193 106 E C 2.670 179.245 176.600 -0.043 0.000 0.989 106 E CA 2.990 59.359 56.400 -0.051 0.000 0.800 106 E CB -0.552 29.112 29.700 -0.059 0.000 0.746 106 E HN -0.695 7.621 8.360 -0.074 0.000 0.452 107 L N -0.359 120.845 121.223 -0.032 0.000 2.093 107 L HA -0.376 nan 4.340 nan 0.000 0.208 107 L C 2.265 179.125 176.870 -0.018 0.000 1.085 107 L CA 3.017 57.850 54.840 -0.011 0.000 0.755 107 L CB -0.449 41.613 42.059 0.005 0.000 0.904 107 L HN 0.091 8.297 8.230 -0.040 0.000 0.435 108 D N -0.943 119.443 120.400 -0.023 0.000 2.117 108 D HA -0.278 nan 4.640 nan 0.000 0.197 108 D C 2.533 178.819 176.300 -0.023 0.000 0.987 108 D CA 3.535 57.523 54.000 -0.020 0.000 0.829 108 D CB -0.535 40.252 40.800 -0.020 0.000 0.961 108 D HN -0.330 8.024 8.370 -0.027 0.000 0.460 109 R N 0.028 120.510 120.500 -0.030 0.000 2.081 109 R HA -0.277 nan 4.340 nan 0.000 0.235 109 R C 2.201 178.471 176.300 -0.050 0.000 1.131 109 R CA 3.213 59.294 56.100 -0.032 0.000 0.960 109 R CB 0.080 30.363 30.300 -0.030 0.000 0.856 109 R HN -0.364 7.887 8.270 -0.031 0.000 0.436 110 C N -1.021 118.236 119.300 -0.071 0.000 2.413 110 C HA -0.304 nan 4.460 nan 0.000 0.276 110 C C 1.854 176.797 174.990 -0.078 0.000 1.248 110 C CA 3.765 62.717 59.018 -0.111 0.000 1.742 110 C CB -1.948 25.724 27.740 -0.114 0.000 2.017 110 C HN 0.359 8.446 8.230 -0.061 0.107 0.481 111 K N -0.586 119.788 120.400 -0.043 0.000 2.057 111 K HA -0.432 nan 4.320 nan 0.000 0.207 111 K C 2.107 178.695 176.600 -0.018 0.000 1.049 111 K CA 3.505 59.778 56.287 -0.024 0.000 0.931 111 K CB -0.228 32.267 32.500 -0.008 0.000 0.714 111 K HN -0.001 8.228 8.250 -0.036 0.000 0.440 112 K N -0.615 119.775 120.400 -0.018 0.000 2.103 112 K HA -0.221 nan 4.320 nan 0.000 0.204 112 K C 2.595 179.194 176.600 -0.002 0.000 1.052 112 K CA 2.337 58.620 56.287 -0.007 0.000 0.945 112 K CB -0.546 31.951 32.500 -0.005 0.000 0.722 112 K HN -0.596 7.631 8.250 -0.022 0.009 0.443 113 L N 0.656 121.871 121.223 -0.014 0.000 2.046 113 L HA -0.274 nan 4.340 nan 0.000 0.208 113 L C 1.906 178.781 176.870 0.008 0.000 1.077 113 L CA 3.234 58.074 54.840 0.001 0.000 0.747 113 L CB -0.353 41.688 42.059 -0.031 0.000 0.896 113 L HN -0.009 8.204 8.230 -0.029 0.000 0.432 114 I N -2.355 118.204 120.570 -0.018 0.000 2.315 114 I HA -0.472 nan 4.170 nan 0.000 0.248 114 I C 2.613 178.744 176.117 0.023 0.000 1.117 114 I CA 2.915 64.213 61.300 -0.002 0.000 1.404 114 I CB -1.311 36.671 38.000 -0.030 0.000 1.071 114 I HN -0.189 7.994 8.210 -0.044 0.000 0.419 115 E N -0.454 119.756 120.200 0.017 0.000 2.107 115 E HA -0.329 nan 4.350 nan 0.000 0.191 115 E C 2.167 178.790 176.600 0.037 0.000 0.982 115 E CA 3.101 59.517 56.400 0.026 0.000 0.809 115 E CB -0.316 29.394 29.700 0.017 0.000 0.756 115 E HN -0.375 7.987 8.360 0.005 0.000 0.459 116 K N 0.277 120.697 120.400 0.033 0.000 2.002 116 K HA -0.315 nan 4.320 nan 0.000 0.209 116 K C 2.021 178.651 176.600 0.049 0.000 1.048 116 K CA 3.199 59.507 56.287 0.036 0.000 0.930 116 K CB -0.052 32.466 32.500 0.030 0.000 0.714 116 K HN -0.140 8.125 8.250 0.025 0.000 0.438 117 A N -1.250 121.607 122.820 0.062 0.000 1.940 117 A HA -0.241 nan 4.320 nan 0.000 0.219 117 A C 2.541 180.204 177.584 0.132 0.000 1.176 117 A CA 2.926 55.013 52.037 0.082 0.000 0.631 117 A CB -0.806 18.254 19.000 0.100 0.000 0.814 117 A HN -0.193 7.991 8.150 0.056 0.000 0.446 118 L N -3.824 117.487 121.223 0.147 0.000 2.109 118 L HA -0.327 nan 4.340 nan 0.000 0.207 118 L C 2.248 179.244 176.870 0.210 0.000 1.086 118 L CA 2.559 57.534 54.840 0.224 0.000 0.760 118 L CB -0.057 42.074 42.059 0.120 0.000 0.910 118 L HN -0.272 8.021 8.230 0.104 0.000 0.437 119 S N -1.233 114.534 115.700 0.112 0.000 2.414 119 S HA -0.178 nan 4.470 nan 0.000 0.227 119 S C 1.968 176.598 174.600 0.049 0.000 1.022 119 S CA 2.727 60.975 58.200 0.081 0.000 0.958 119 S CB -0.336 62.894 63.200 0.050 0.000 0.797 119 S HN -0.443 7.919 8.310 0.088 0.000 0.493 120 D N 1.169 121.586 120.400 0.028 0.000 2.183 120 D HA -0.022 nan 4.640 nan 0.000 0.203 120 D C 1.372 177.622 176.300 -0.083 0.000 0.969 120 D CA 2.356 56.346 54.000 -0.017 0.000 0.842 120 D CB 0.254 41.045 40.800 -0.015 0.000 0.957 120 D HN 0.129 8.525 8.370 0.043 0.000 0.484 121 N N -3.884 114.726 118.700 -0.150 0.000 2.227 121 N HA 0.033 nan 4.740 nan 0.000 0.196 121 N C -0.759 174.279 175.510 -0.788 0.000 1.142 121 N CA 0.721 53.493 53.050 -0.463 0.000 0.887 121 N CB 2.220 40.341 38.487 -0.611 0.000 1.022 121 N HN -0.633 7.685 8.380 -0.044 0.035 0.500 122 F N 0.000 119.953 119.950 0.005 0.000 2.286 122 F HA 0.000 nan 4.527 nan 0.000 0.279 122 F CA 0.000 58.003 58.000 0.005 0.000 1.383 122 F CB 0.000 39.003 39.000 0.005 0.000 1.145 122 F HN 0.000 8.308 8.300 0.013 0.000 0.574