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 3g4s_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 E N 1.262 121.429 120.200 -0.055 0.000 2.360 2 E HA 0.490 4.840 4.350 0.000 0.000 0.269 2 E C -0.345 176.230 176.600 -0.042 0.000 1.022 2 E CA -0.126 56.240 56.400 -0.056 0.000 0.887 2 E CB 1.222 30.867 29.700 -0.091 0.000 0.990 2 E HN 0.599 nan 8.360 nan 0.000 0.426 3 A N 4.545 127.352 122.820 -0.022 0.000 2.587 3 A HA -0.058 4.262 4.320 0.000 0.000 0.233 3 A C 0.933 178.512 177.584 -0.009 0.000 1.049 3 A CA 0.210 52.243 52.037 -0.007 0.000 0.754 3 A CB 0.255 19.253 19.000 -0.002 0.000 0.977 3 A HN 0.891 nan 8.150 nan 0.000 0.509 4 L N 1.902 123.130 121.223 0.008 0.000 2.209 4 L HA 0.164 4.504 4.340 0.000 0.000 0.207 4 L C 1.890 178.772 176.870 0.020 0.000 1.094 4 L CA 1.103 55.954 54.840 0.018 0.000 0.790 4 L CB -0.276 41.807 42.059 0.039 0.000 0.932 4 L HN 1.220 nan 8.230 nan 0.000 0.447 5 G N -0.001 108.809 108.800 0.017 0.000 2.142 5 G HA2 -0.055 3.905 3.960 0.000 0.000 0.225 5 G HA3 -0.055 3.905 3.960 0.000 0.000 0.225 5 G C 0.037 174.951 174.900 0.023 0.000 1.015 5 G CA 0.065 45.175 45.100 0.017 0.000 0.716 5 G HN 0.691 nan 8.290 nan 0.000 0.508 6 A N -0.721 122.116 122.820 0.028 0.000 2.583 6 A HA 0.590 4.910 4.320 0.000 0.000 0.298 6 A C -1.309 176.295 177.584 0.034 0.000 1.055 6 A CA -0.468 51.588 52.037 0.031 0.000 0.714 6 A CB 0.991 20.016 19.000 0.042 0.000 1.277 6 A HN 0.155 nan 8.150 nan 0.000 0.406 7 D N 1.480 121.897 120.400 0.030 0.000 2.280 7 D HA 0.480 5.120 4.640 0.000 0.000 0.243 7 D C 0.062 176.382 176.300 0.033 0.000 1.129 7 D CA 0.236 54.254 54.000 0.030 0.000 0.848 7 D CB 1.572 42.386 40.800 0.023 0.000 1.107 7 D HN 0.286 nan 8.370 nan 0.000 0.471 8 V N 2.011 121.947 119.914 0.037 0.000 2.713 8 V HA 0.472 4.592 4.120 0.000 0.000 0.307 8 V C 0.579 176.691 176.094 0.029 0.000 1.052 8 V CA -0.578 61.746 62.300 0.039 0.000 0.967 8 V CB 2.043 33.892 31.823 0.044 0.000 1.019 8 V HN 0.477 nan 8.190 nan 0.000 0.459 9 T N 2.668 117.238 114.554 0.027 0.000 2.842 9 T HA 0.277 4.627 4.350 0.000 0.000 0.308 9 T C -0.312 174.396 174.700 0.013 0.000 1.041 9 T CA -0.406 61.705 62.100 0.018 0.000 0.964 9 T CB 0.875 69.753 68.868 0.017 0.000 0.972 9 T HN 0.645 nan 8.240 nan 0.000 0.460 10 Q N 1.911 121.711 119.800 -0.001 0.000 2.413 10 Q HA 0.184 4.524 4.340 0.000 0.000 0.298 10 Q C 1.436 177.427 176.000 -0.015 0.000 1.186 10 Q CA 0.194 55.984 55.803 -0.021 0.000 1.014 10 Q CB -0.137 28.566 28.738 -0.058 0.000 1.130 10 Q HN 0.872 nan 8.270 nan 0.000 0.410 11 G N 2.712 111.509 108.800 -0.005 0.000 2.920 11 G HA2 0.184 4.144 3.960 0.000 0.000 0.208 11 G HA3 0.184 4.144 3.960 0.000 0.000 0.208 11 G C 0.039 174.936 174.900 -0.005 0.000 1.159 11 G CA 0.037 45.138 45.100 0.002 0.000 0.784 11 G HN 0.412 nan 8.290 nan 0.000 0.535 12 L N -1.056 120.155 121.223 -0.020 0.000 2.283 12 L HA 0.675 5.015 4.340 0.000 0.000 0.259 12 L C -0.335 176.522 176.870 -0.022 0.000 1.027 12 L CA -1.014 53.814 54.840 -0.019 0.000 0.828 12 L CB 2.160 44.202 42.059 -0.028 0.000 1.380 12 L HN -0.034 nan 8.230 nan 0.000 0.425 13 E N -0.164 120.035 120.200 -0.002 0.000 2.440 13 E HA 0.342 4.692 4.350 0.000 0.000 0.263 13 E C -1.422 175.183 176.600 0.008 0.000 0.938 13 E CA -1.062 55.351 56.400 0.023 0.000 0.831 13 E CB 2.608 32.359 29.700 0.085 0.000 1.456 13 E HN 0.329 nan 8.360 nan 0.000 0.427 14 K N -0.016 120.394 120.400 0.017 0.000 2.276 14 K HA 0.322 4.642 4.320 0.000 0.000 0.283 14 K C 0.384 176.975 176.600 -0.014 0.000 1.044 14 K CA 0.815 57.099 56.287 -0.005 0.000 0.944 14 K CB 0.447 32.944 32.500 -0.006 0.000 1.012 14 K HN 0.691 nan 8.250 nan 0.000 0.472 15 G N 1.970 110.761 108.800 -0.015 0.000 2.176 15 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 15 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 15 G C -0.045 174.850 174.900 -0.007 0.000 0.986 15 G CA 0.078 45.168 45.100 -0.016 0.000 0.643 15 G HN 0.600 nan 8.290 nan 0.000 0.522 16 S N 0.559 116.256 115.700 -0.004 0.000 2.510 16 S HA 0.529 4.999 4.470 0.000 0.000 0.279 16 S C 0.761 175.355 174.600 -0.010 0.000 1.284 16 S CA -0.299 57.899 58.200 -0.003 0.000 1.059 16 S CB 0.330 63.528 63.200 -0.003 0.000 0.901 16 S HN 0.388 nan 8.310 nan 0.000 0.491 17 L N 6.746 127.965 121.223 -0.008 0.000 2.295 17 L HA 0.458 4.798 4.340 0.000 0.000 0.288 17 L C 0.289 177.151 176.870 -0.014 0.000 1.079 17 L CA -0.258 54.575 54.840 -0.011 0.000 0.830 17 L CB -0.180 41.875 42.059 -0.008 0.000 1.200 17 L HN 0.594 nan 8.230 nan 0.000 0.438 18 I N -0.597 119.960 120.570 -0.021 0.000 3.133 18 I HA 0.684 4.854 4.170 0.000 0.000 0.311 18 I C 0.158 176.257 176.117 -0.030 0.000 1.072 18 I CA -0.725 60.559 61.300 -0.027 0.000 1.015 18 I CB 2.081 40.059 38.000 -0.037 0.000 1.233 18 I HN 0.325 nan 8.210 nan 0.000 0.473 19 T N -0.053 114.481 114.554 -0.035 0.000 2.909 19 T HA 0.288 4.638 4.350 0.000 0.000 0.286 19 T C -0.404 174.268 174.700 -0.047 0.000 1.002 19 T CA -0.571 61.508 62.100 -0.036 0.000 1.074 19 T CB 1.301 70.150 68.868 -0.031 0.000 0.984 19 T HN 0.714 nan 8.240 nan 0.000 0.495 20 C N 3.360 122.635 119.300 -0.042 0.000 2.176 20 C HA 0.661 5.121 4.460 0.000 0.000 0.329 20 C C 1.139 176.101 174.990 -0.047 0.000 1.113 20 C CA -0.762 58.227 59.018 -0.049 0.000 1.562 20 C CB -2.152 25.563 27.740 -0.041 0.000 2.040 20 C HN 1.011 nan 8.230 nan 0.000 0.460 21 A N 5.259 128.044 122.820 -0.059 0.000 3.077 21 A HA 0.477 4.797 4.320 0.000 0.000 0.255 21 A C 0.110 177.664 177.584 -0.049 0.000 1.728 21 A CA 0.093 52.097 52.037 -0.055 0.000 1.383 21 A CB -0.574 18.384 19.000 -0.070 0.000 1.097 21 A HN 0.998 nan 8.150 nan 0.000 0.634 22 D N -1.800 118.576 120.400 -0.039 0.000 2.838 22 D HA 0.208 4.848 4.640 0.000 0.000 0.334 22 D C -0.161 176.124 176.300 -0.026 0.000 1.315 22 D CA -0.214 53.766 54.000 -0.034 0.000 0.917 22 D CB -0.042 40.735 40.800 -0.039 0.000 1.435 22 D HN 0.047 nan 8.370 nan 0.000 0.517 23 N N -1.970 116.717 118.700 -0.022 0.000 2.204 23 N HA 0.060 4.800 4.740 0.000 0.000 0.219 23 N C 0.854 176.354 175.510 -0.018 0.000 1.151 23 N CA 0.383 53.423 53.050 -0.018 0.000 0.867 23 N CB -0.029 38.450 38.487 -0.014 0.000 1.043 23 N HN 0.487 nan 8.380 nan 0.000 0.516 24 T N -4.133 110.408 114.554 -0.021 0.000 3.025 24 T HA 0.156 4.506 4.350 0.000 0.000 0.270 24 T C 1.584 176.273 174.700 -0.018 0.000 1.126 24 T CA 0.958 63.046 62.100 -0.020 0.000 1.105 24 T CB -0.553 68.300 68.868 -0.025 0.000 0.884 24 T HN 0.496 nan 8.240 nan 0.000 0.522 25 G N 0.644 109.434 108.800 -0.017 0.000 2.195 25 G HA2 0.037 3.997 3.960 0.000 0.000 0.224 25 G HA3 0.037 3.997 3.960 0.000 0.000 0.224 25 G C 0.188 175.078 174.900 -0.016 0.000 0.990 25 G CA -0.214 44.877 45.100 -0.015 0.000 0.639 25 G HN 1.207 nan 8.290 nan 0.000 0.514 26 A N 0.133 122.941 122.820 -0.020 0.000 2.276 26 A HA 0.826 5.146 4.320 0.000 0.000 0.300 26 A C 1.060 178.631 177.584 -0.022 0.000 1.235 26 A CA 0.395 52.419 52.037 -0.022 0.000 0.867 26 A CB 0.514 19.499 19.000 -0.026 0.000 1.137 26 A HN 0.401 nan 8.150 nan 0.000 0.527 27 R N 1.263 121.751 120.500 -0.020 0.000 2.056 27 R HA 0.163 4.503 4.340 0.000 0.000 0.215 27 R C 0.422 176.709 176.300 -0.021 0.000 1.205 27 R CA 0.525 56.614 56.100 -0.019 0.000 1.020 27 R CB 0.167 30.458 30.300 -0.014 0.000 0.911 27 R HN 0.811 nan 8.270 nan 0.000 0.451 28 E N 1.088 121.276 120.200 -0.019 0.000 2.171 28 E HA 0.362 4.712 4.350 0.000 0.000 0.271 28 E C -1.259 175.328 176.600 -0.022 0.000 0.916 28 E CA -0.322 56.066 56.400 -0.020 0.000 0.774 28 E CB 1.192 30.883 29.700 -0.015 0.000 1.128 28 E HN 0.037 nan 8.360 nan 0.000 0.403 29 L N 3.777 124.984 121.223 -0.026 0.000 2.342 29 L HA 0.514 4.854 4.340 0.000 0.000 0.271 29 L C -0.295 176.560 176.870 -0.026 0.000 1.008 29 L CA -0.858 53.965 54.840 -0.029 0.000 0.818 29 L CB 1.916 43.952 42.059 -0.038 0.000 1.296 29 L HN 0.419 nan 8.230 nan 0.000 0.427 30 K N 2.424 122.810 120.400 -0.023 0.000 2.413 30 K HA 0.438 4.758 4.320 0.000 0.000 0.257 30 K C -1.085 175.502 176.600 -0.021 0.000 0.946 30 K CA -0.601 55.674 56.287 -0.020 0.000 0.823 30 K CB 1.820 34.311 32.500 -0.016 0.000 1.109 30 K HN 0.352 nan 8.250 nan 0.000 0.427 31 V N 6.327 126.229 119.914 -0.021 0.000 2.655 31 V HA 0.029 4.149 4.120 0.000 0.000 0.300 31 V C 1.318 177.404 176.094 -0.013 0.000 1.044 31 V CA 0.409 62.697 62.300 -0.021 0.000 1.095 31 V CB 0.770 32.579 31.823 -0.024 0.000 0.952 31 V HN 0.843 nan 8.190 nan 0.000 0.485 32 I N 1.499 122.065 120.570 -0.007 0.000 3.570 32 I HA 0.150 4.320 4.170 0.000 0.000 0.270 32 I C 0.811 176.935 176.117 0.012 0.000 1.162 32 I CA 0.604 61.904 61.300 -0.000 0.000 1.413 32 I CB 0.823 38.824 38.000 0.001 0.000 1.437 32 I HN 0.640 nan 8.210 nan 0.000 0.457 33 S N -0.344 115.369 115.700 0.022 0.000 2.651 33 S HA 0.565 5.035 4.470 0.000 0.000 0.279 33 S C -0.848 173.781 174.600 0.049 0.000 1.148 33 S CA -0.489 57.737 58.200 0.045 0.000 0.837 33 S CB 3.017 66.251 63.200 0.058 0.000 1.138 33 S HN -0.158 nan 8.310 nan 0.000 0.478 34 V N 2.234 122.194 119.914 0.077 0.000 2.349 34 V HA 0.302 4.422 4.120 0.000 0.000 0.284 34 V C -0.323 175.867 176.094 0.160 0.000 1.014 34 V CA -0.643 61.703 62.300 0.077 0.000 0.826 34 V CB 0.571 32.373 31.823 -0.036 0.000 1.009 34 V HN 0.958 nan 8.190 nan 0.000 0.431 35 H N 3.988 123.097 119.070 0.065 0.000 3.192 35 H HA 0.310 4.866 4.556 0.000 0.000 0.295 35 H C 1.372 176.763 175.328 0.106 0.000 0.943 35 H CA 2.127 58.221 56.048 0.077 0.000 1.416 35 H CB 0.368 30.169 29.762 0.065 0.000 1.434 35 H HN 1.046 nan 8.280 nan 0.000 0.565 36 G N 3.240 111.939 108.800 -0.168 0.000 2.205 36 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 36 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 36 G C -0.041 174.896 174.900 0.062 0.000 0.980 36 G CA 0.365 45.422 45.100 -0.073 0.000 0.632 36 G HN 0.760 nan 8.290 nan 0.000 0.533 37 Y N 1.603 121.891 120.300 -0.020 0.000 2.308 37 Y HA 0.630 5.180 4.550 0.000 0.000 0.329 37 Y C 0.186 176.081 175.900 -0.009 0.000 1.111 37 Y CA -0.305 57.795 58.100 -0.000 0.000 1.179 37 Y CB 1.782 40.255 38.460 0.021 0.000 1.201 37 Y HN 0.327 nan 8.280 nan 0.000 0.483 38 S N 4.624 119.966 115.700 -0.596 0.000 2.647 38 S HA 0.686 5.156 4.470 0.000 0.000 0.300 38 S C -0.064 174.074 174.600 -0.770 0.000 1.129 38 S CA -0.110 57.806 58.200 -0.473 0.000 1.029 38 S CB 0.436 63.488 63.200 -0.246 0.000 1.007 38 S HN 1.145 nan 8.310 nan 0.000 0.484 39 G N 1.877 110.349 108.800 -0.548 0.000 2.829 39 G HA2 0.594 4.554 3.960 0.000 0.000 0.173 39 G HA3 0.594 4.554 3.960 0.000 0.000 0.173 39 G C -0.099 174.709 174.900 -0.153 0.000 1.476 39 G CA -0.138 44.749 45.100 -0.355 0.000 1.072 39 G HN 0.801 nan 8.290 nan 0.000 0.577 40 T N -1.558 112.969 114.554 -0.045 0.000 2.838 40 T HA 0.453 4.803 4.350 0.000 0.000 0.292 40 T C -0.711 173.995 174.700 0.010 0.000 1.113 40 T CA -0.677 61.412 62.100 -0.019 0.000 1.008 40 T CB 1.481 70.346 68.868 -0.004 0.000 1.259 40 T HN 0.471 nan 8.240 nan 0.000 0.520 41 K N 2.018 122.424 120.400 0.009 0.000 2.451 41 K HA 0.071 4.391 4.320 0.000 0.000 0.280 41 K C -0.417 176.204 176.600 0.035 0.000 1.020 41 K CA 0.119 56.417 56.287 0.019 0.000 1.008 41 K CB -0.038 32.469 32.500 0.012 0.000 0.917 41 K HN 0.689 nan 8.250 nan 0.000 0.478 42 N N 2.504 121.236 118.700 0.052 0.000 2.648 42 N HA -0.206 4.534 4.740 0.000 0.000 0.265 42 N C -1.208 174.358 175.510 0.094 0.000 1.100 42 N CA 0.859 53.954 53.050 0.075 0.000 0.715 42 N CB -0.816 37.702 38.487 0.051 0.000 0.881 42 N HN 0.722 nan 8.380 nan 0.000 0.548 43 R N 0.994 121.584 120.500 0.149 0.000 2.536 43 R HA 0.203 4.543 4.340 0.000 0.000 0.269 43 R C -1.398 175.082 176.300 0.300 0.000 1.113 43 R CA -0.610 55.593 56.100 0.172 0.000 0.948 43 R CB 0.915 31.291 30.300 0.125 0.000 1.237 43 R HN 0.167 nan 8.270 nan 0.000 0.441 44 H N 3.926 123.032 119.070 0.060 0.000 2.819 44 H HA 0.176 4.732 4.556 -0.000 0.000 0.303 44 H C -1.948 173.425 175.328 0.075 0.000 1.058 44 H CA -1.979 54.101 56.048 0.053 0.000 1.471 44 H CB 0.547 30.326 29.762 0.027 0.000 1.480 44 H HN 0.278 nan 8.280 nan 0.000 0.517 45 P HA -0.012 nan 4.420 nan 0.000 0.259 45 P C -0.217 177.051 177.300 -0.053 0.000 1.211 45 P CA -0.161 63.048 63.100 0.181 0.000 0.810 45 P CB 0.107 31.941 31.700 0.223 0.000 0.815 46 K N 2.387 122.658 120.400 -0.215 0.000 2.298 46 K HA 0.630 4.950 4.320 0.000 0.000 0.280 46 K C -0.300 176.085 176.600 -0.359 0.000 1.032 46 K CA -0.795 55.348 56.287 -0.240 0.000 0.958 46 K CB 0.895 33.298 32.500 -0.161 0.000 0.978 46 K HN 0.319 nan 8.250 nan 0.000 0.472 47 A N 2.255 124.963 122.820 -0.187 0.000 2.374 47 A HA 0.777 5.097 4.320 0.000 0.000 0.317 47 A C -0.390 177.140 177.584 -0.089 0.000 1.094 47 A CA -0.423 51.525 52.037 -0.148 0.000 0.765 47 A CB 1.849 20.791 19.000 -0.097 0.000 1.268 47 A HN 0.878 nan 8.150 nan 0.000 0.438 48 G N -0.466 108.296 108.800 -0.064 0.000 2.818 48 G HA2 0.552 4.512 3.960 0.000 0.000 0.286 48 G HA3 0.552 4.512 3.960 0.000 0.000 0.286 48 G C -1.041 173.854 174.900 -0.008 0.000 1.364 48 G CA -0.853 44.232 45.100 -0.024 0.000 0.938 48 G HN 1.007 nan 8.290 nan 0.000 0.490 49 L N 0.788 122.019 121.223 0.014 0.000 2.477 49 L HA 0.441 4.781 4.340 0.000 0.000 0.272 49 L C 1.230 178.128 176.870 0.046 0.000 1.157 49 L CA 1.618 56.467 54.840 0.015 0.000 0.889 49 L CB 0.385 42.471 42.059 0.046 0.000 1.158 49 L HN 1.438 nan 8.230 nan 0.000 0.473 50 G N 2.603 111.431 108.800 0.045 0.000 2.140 50 G HA2 -0.202 3.758 3.960 0.000 0.000 0.211 50 G HA3 -0.202 3.758 3.960 0.000 0.000 0.211 50 G C -0.346 174.671 174.900 0.195 0.000 1.013 50 G CA -0.159 45.034 45.100 0.154 0.000 0.705 50 G HN 0.639 nan 8.290 nan 0.000 0.508 51 D N 0.055 120.498 120.400 0.070 0.000 2.256 51 D HA 0.366 5.006 4.640 0.000 0.000 0.246 51 D C 0.082 176.372 176.300 -0.017 0.000 1.042 51 D CA -0.412 53.632 54.000 0.073 0.000 0.841 51 D CB 1.439 42.253 40.800 0.025 0.000 1.223 51 D HN 0.186 nan 8.370 nan 0.000 0.470 52 K N 3.041 123.463 120.400 0.037 0.000 2.316 52 K HA 0.326 4.646 4.320 0.000 0.000 0.289 52 K C -0.127 176.469 176.600 -0.006 0.000 1.070 52 K CA -0.317 55.919 56.287 -0.084 0.000 0.928 52 K CB 0.272 32.731 32.500 -0.067 0.000 1.039 52 K HN 0.454 nan 8.250 nan 0.000 0.480 53 I N 0.262 120.801 120.570 -0.052 0.000 2.693 53 I HA 0.416 4.586 4.170 0.000 0.000 0.303 53 I C -0.402 175.707 176.117 -0.014 0.000 1.025 53 I CA -0.881 60.413 61.300 -0.010 0.000 1.086 53 I CB 2.160 40.140 38.000 -0.034 0.000 1.268 53 I HN 0.242 nan 8.210 nan 0.000 0.440 54 T N 4.366 118.930 114.554 0.018 0.000 2.817 54 T HA 0.581 4.931 4.350 0.000 0.000 0.293 54 T C -0.009 174.687 174.700 -0.006 0.000 0.964 54 T CA -0.369 61.738 62.100 0.012 0.000 1.085 54 T CB 1.343 70.233 68.868 0.037 0.000 0.921 54 T HN 0.442 nan 8.240 nan 0.000 0.502 55 V N 2.211 122.115 119.914 -0.017 0.000 3.040 55 V HA 0.799 4.919 4.120 0.000 0.000 0.312 55 V C -0.277 175.806 176.094 -0.019 0.000 1.115 55 V CA -1.158 61.129 62.300 -0.023 0.000 0.998 55 V CB 2.417 34.218 31.823 -0.037 0.000 1.042 55 V HN 1.000 nan 8.190 nan 0.000 0.433 56 S N 0.442 116.131 115.700 -0.018 0.000 2.521 56 S HA 0.715 5.185 4.470 0.000 0.000 0.295 56 S C -0.880 173.710 174.600 -0.018 0.000 1.098 56 S CA -0.737 57.453 58.200 -0.016 0.000 0.999 56 S CB 1.587 64.780 63.200 -0.012 0.000 1.034 56 S HN 0.571 nan 8.310 nan 0.000 0.483 57 V N 4.243 124.146 119.914 -0.018 0.000 2.439 57 V HA 0.159 4.279 4.120 0.000 0.000 0.271 57 V C 1.267 177.352 176.094 -0.015 0.000 1.040 57 V CA 0.035 62.325 62.300 -0.018 0.000 1.002 57 V CB -0.169 31.643 31.823 -0.018 0.000 1.000 57 V HN 1.114 nan 8.190 nan 0.000 0.477 58 T N 3.722 118.267 114.554 -0.015 0.000 2.755 58 T HA 0.062 4.412 4.350 0.000 0.000 0.251 58 T C 0.651 175.344 174.700 -0.011 0.000 1.044 58 T CA 0.747 62.840 62.100 -0.012 0.000 1.154 58 T CB 0.079 68.939 68.868 -0.012 0.000 0.866 58 T HN 0.535 nan 8.240 nan 0.000 0.416 59 K N 0.730 121.123 120.400 -0.012 0.000 2.221 59 K HA 0.629 4.949 4.320 0.000 0.000 0.258 59 K C -0.071 176.521 176.600 -0.012 0.000 0.944 59 K CA -0.560 55.721 56.287 -0.011 0.000 0.823 59 K CB 2.180 34.674 32.500 -0.010 0.000 1.113 59 K HN 0.435 nan 8.250 nan 0.000 0.431 60 G N 0.255 109.048 108.800 -0.011 0.000 2.360 60 G HA2 0.053 4.013 3.960 0.000 0.000 0.276 60 G HA3 0.053 4.013 3.960 0.000 0.000 0.276 60 G C -1.105 173.789 174.900 -0.010 0.000 1.256 60 G CA -0.789 44.304 45.100 -0.011 0.000 0.890 60 G HN 0.526 nan 8.290 nan 0.000 0.486 61 T N -0.208 114.340 114.554 -0.010 0.000 2.897 61 T HA 0.521 4.871 4.350 0.000 0.000 0.294 61 T C -1.454 173.241 174.700 -0.008 0.000 1.004 61 T CA -0.857 61.238 62.100 -0.008 0.000 1.106 61 T CB 1.784 70.647 68.868 -0.009 0.000 0.949 61 T HN 0.163 nan 8.240 nan 0.000 0.520 62 P HA -0.169 nan 4.420 nan 0.000 0.218 62 P C 1.470 178.766 177.300 -0.007 0.000 1.150 62 P CA 1.116 64.212 63.100 -0.006 0.000 0.841 62 P CB 0.138 31.835 31.700 -0.005 0.000 0.784 63 E N -2.027 118.169 120.200 -0.007 0.000 2.230 63 E HA 0.013 4.363 4.350 0.000 0.000 0.192 63 E C 1.787 178.382 176.600 -0.008 0.000 0.987 63 E CA 0.846 57.242 56.400 -0.007 0.000 0.841 63 E CB -0.328 29.368 29.700 -0.007 0.000 0.783 63 E HN 0.282 nan 8.360 nan 0.000 0.481 64 M N 0.150 119.744 119.600 -0.010 0.000 2.435 64 M HA 0.059 4.539 4.480 0.000 0.000 0.265 64 M C 0.978 177.271 176.300 -0.012 0.000 1.104 64 M CA 0.396 55.689 55.300 -0.012 0.000 1.140 64 M CB -0.184 32.408 32.600 -0.013 0.000 1.372 64 M HN -0.131 nan 8.290 nan 0.000 0.456 65 R N 0.500 120.994 120.500 -0.010 0.000 2.694 65 R HA 0.082 4.422 4.340 0.000 0.000 0.268 65 R C 0.497 176.791 176.300 -0.009 0.000 1.061 65 R CA 0.064 56.157 56.100 -0.010 0.000 1.133 65 R CB 0.398 30.693 30.300 -0.009 0.000 1.020 65 R HN 0.218 nan 8.270 nan 0.000 0.475 66 R N 0.090 120.584 120.500 -0.009 0.000 3.951 66 R HA -0.222 4.118 4.340 0.000 0.000 0.352 66 R C -0.627 175.668 176.300 -0.008 0.000 1.178 66 R CA 1.004 57.099 56.100 -0.008 0.000 0.949 66 R CB -1.012 29.284 30.300 -0.007 0.000 1.452 66 R HN 0.675 nan 8.270 nan 0.000 0.540 67 Q N 0.309 120.103 119.800 -0.010 0.000 2.230 67 Q HA 0.396 4.736 4.340 0.000 0.000 0.253 67 Q C -0.265 175.729 176.000 -0.011 0.000 0.919 67 Q CA -0.458 55.339 55.803 -0.010 0.000 0.908 67 Q CB 2.223 30.954 28.738 -0.011 0.000 1.245 67 Q HN -0.054 nan 8.270 nan 0.000 0.437 68 V N 4.988 124.897 119.914 -0.009 0.000 2.270 68 V HA 0.307 4.427 4.120 0.000 0.000 0.263 68 V C -0.217 175.871 176.094 -0.010 0.000 1.066 68 V CA -0.223 62.073 62.300 -0.008 0.000 0.857 68 V CB -0.200 31.621 31.823 -0.003 0.000 1.099 68 V HN 0.550 nan 8.190 nan 0.000 0.476 69 L N 2.987 124.200 121.223 -0.017 0.000 2.319 69 L HA 0.651 4.991 4.340 0.000 0.000 0.267 69 L C 0.249 177.101 176.870 -0.031 0.000 1.011 69 L CA -0.780 54.046 54.840 -0.023 0.000 0.818 69 L CB 2.064 44.106 42.059 -0.028 0.000 1.316 69 L HN 0.426 nan 8.230 nan 0.000 0.432 70 E N 0.594 120.769 120.200 -0.041 0.000 2.277 70 E HA 0.698 5.048 4.350 0.000 0.000 0.274 70 E C -0.780 175.765 176.600 -0.091 0.000 1.022 70 E CA -0.515 55.849 56.400 -0.060 0.000 0.853 70 E CB 1.973 31.633 29.700 -0.067 0.000 1.086 70 E HN 0.642 nan 8.360 nan 0.000 0.397 71 A N 1.640 124.389 122.820 -0.117 0.000 2.593 71 A HA 0.607 4.927 4.320 0.000 0.000 0.290 71 A C -1.382 176.063 177.584 -0.232 0.000 1.126 71 A CA -0.625 51.317 52.037 -0.159 0.000 0.695 71 A CB 1.536 20.464 19.000 -0.120 0.000 1.290 71 A HN 0.321 nan 8.150 nan 0.000 0.414 72 V N 0.783 120.515 119.914 -0.303 0.000 2.495 72 V HA 0.403 4.523 4.120 0.000 0.000 0.298 72 V C -0.214 175.720 176.094 -0.266 0.000 1.031 72 V CA -0.644 61.405 62.300 -0.419 0.000 0.871 72 V CB 1.740 33.095 31.823 -0.780 0.000 0.988 72 V HN 0.689 nan 8.190 nan 0.000 0.432 73 V N 5.976 125.771 119.914 -0.199 0.000 2.421 73 V HA 0.073 4.193 4.120 0.000 0.000 0.271 73 V C 0.999 177.003 176.094 -0.150 0.000 1.031 73 V CA 0.310 62.525 62.300 -0.141 0.000 1.032 73 V CB 0.824 32.593 31.823 -0.091 0.000 1.009 73 V HN 0.748 nan 8.190 nan 0.000 0.477 74 V N 5.171 124.977 119.914 -0.180 0.000 2.426 74 V HA 0.142 4.262 4.120 0.000 0.000 0.242 74 V C 1.112 176.984 176.094 -0.370 0.000 1.036 74 V CA 1.232 63.401 62.300 -0.219 0.000 1.044 74 V CB -0.093 31.611 31.823 -0.198 0.000 0.688 74 V HN 0.774 nan 8.190 nan 0.000 0.462 75 R N 0.139 120.405 120.500 -0.390 0.000 2.807 75 R HA 0.659 4.999 4.340 0.000 0.000 0.276 75 R C -1.026 175.139 176.300 -0.225 0.000 0.979 75 R CA -0.519 55.222 56.100 -0.598 0.000 0.928 75 R CB 2.128 32.083 30.300 -0.576 0.000 1.191 75 R HN 0.507 nan 8.270 nan 0.000 0.471 76 Q N 0.406 120.182 119.800 -0.040 0.000 2.482 76 Q HA 0.408 4.748 4.340 0.000 0.000 0.286 76 Q C -0.370 175.744 176.000 0.191 0.000 1.007 76 Q CA -0.987 54.864 55.803 0.079 0.000 0.801 76 Q CB 2.084 30.858 28.738 0.060 0.000 1.455 76 Q HN 0.430 nan 8.270 nan 0.000 0.398 77 R N 0.108 120.675 120.500 0.111 0.000 2.127 77 R HA 0.087 4.427 4.340 0.000 0.000 0.217 77 R C 0.027 176.372 176.300 0.075 0.000 1.074 77 R CA 0.463 56.621 56.100 0.098 0.000 0.991 77 R CB 0.211 30.546 30.300 0.057 0.000 0.895 77 R HN 0.425 nan 8.270 nan 0.000 0.450 78 K N 1.873 122.312 120.400 0.065 0.000 2.322 78 K HA 0.112 4.432 4.320 0.000 0.000 0.283 78 K C -2.508 174.123 176.600 0.051 0.000 1.042 78 K CA -2.156 54.158 56.287 0.044 0.000 0.958 78 K CB 0.821 33.340 32.500 0.032 0.000 0.984 78 K HN -0.231 nan 8.250 nan 0.000 0.473 79 P HA -0.025 nan 4.420 nan 0.000 0.262 79 P C -0.636 176.680 177.300 0.025 0.000 1.182 79 P CA 0.214 63.321 63.100 0.011 0.000 0.761 79 P CB 0.209 31.906 31.700 -0.006 0.000 0.795 80 I N 0.046 120.634 120.570 0.031 0.000 2.707 80 I HA 0.612 4.782 4.170 0.000 0.000 0.309 80 I C -0.139 175.991 176.117 0.021 0.000 1.001 80 I CA -1.253 60.072 61.300 0.043 0.000 1.129 80 I CB 2.302 40.351 38.000 0.082 0.000 1.308 80 I HN 0.098 nan 8.210 nan 0.000 0.466 81 R N 4.161 124.675 120.500 0.023 0.000 2.246 81 R HA 0.425 4.765 4.340 0.000 0.000 0.332 81 R C -0.676 175.634 176.300 0.016 0.000 0.974 81 R CA -0.741 55.367 56.100 0.013 0.000 0.837 81 R CB 0.910 31.216 30.300 0.012 0.000 1.145 81 R HN 0.727 nan 8.270 nan 0.000 0.467 82 R N 4.207 124.713 120.500 0.010 0.000 2.539 82 R HA 0.113 4.453 4.340 0.000 0.000 0.275 82 R C -1.767 174.538 176.300 0.008 0.000 1.077 82 R CA -1.629 54.478 56.100 0.011 0.000 1.097 82 R CB 0.711 31.013 30.300 0.004 0.000 1.018 82 R HN 0.466 nan 8.270 nan 0.000 0.483 83 P HA -0.200 nan 4.420 nan 0.000 0.217 83 P C 0.491 177.793 177.300 0.004 0.000 1.148 83 P CA 1.415 64.519 63.100 0.007 0.000 0.834 83 P CB 0.065 31.770 31.700 0.008 0.000 0.783 84 D N -1.947 118.454 120.400 0.002 0.000 2.338 84 D HA -0.000 4.640 4.640 0.000 0.000 0.239 84 D C 1.336 177.634 176.300 -0.002 0.000 1.095 84 D CA 0.799 54.798 54.000 -0.000 0.000 0.888 84 D CB -0.664 40.136 40.800 -0.002 0.000 0.899 84 D HN 0.241 nan 8.370 nan 0.000 0.525 85 G N 0.354 109.154 108.800 -0.001 0.000 2.234 85 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 85 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 85 G C 0.541 175.437 174.900 -0.006 0.000 0.987 85 G CA 0.463 45.561 45.100 -0.003 0.000 0.625 85 G HN 0.464 nan 8.290 nan 0.000 0.532 86 T N 3.133 117.681 114.554 -0.010 0.000 2.919 86 T HA 0.525 4.875 4.350 0.000 0.000 0.302 86 T C 0.635 175.323 174.700 -0.021 0.000 1.031 86 T CA -0.097 61.992 62.100 -0.017 0.000 1.127 86 T CB 1.040 69.895 68.868 -0.021 0.000 0.952 86 T HN 0.322 nan 8.240 nan 0.000 0.540 87 R N 1.602 122.085 120.500 -0.028 0.000 2.486 87 R HA 0.684 5.024 4.340 0.000 0.000 0.286 87 R C -0.912 175.350 176.300 -0.064 0.000 0.999 87 R CA -0.659 55.421 56.100 -0.034 0.000 0.993 87 R CB 1.352 31.635 30.300 -0.028 0.000 1.084 87 R HN 0.380 nan 8.270 nan 0.000 0.487 88 V N 2.593 122.457 119.914 -0.083 0.000 2.638 88 V HA 0.437 4.557 4.120 0.000 0.000 0.306 88 V C -0.537 175.431 176.094 -0.210 0.000 1.052 88 V CA -0.916 61.277 62.300 -0.177 0.000 0.885 88 V CB 2.209 33.912 31.823 -0.201 0.000 0.999 88 V HN 0.752 nan 8.190 nan 0.000 0.424 89 K N 3.228 123.447 120.400 -0.303 0.000 2.464 89 K HA 0.782 5.102 4.320 0.000 0.000 0.253 89 K C -1.546 174.832 176.600 -0.370 0.000 0.933 89 K CA -0.705 55.451 56.287 -0.218 0.000 0.801 89 K CB 2.238 34.694 32.500 -0.073 0.000 1.271 89 K HN 0.280 nan 8.250 nan 0.000 0.430 90 F N 0.842 120.792 119.950 -0.001 0.000 2.410 90 F HA 0.245 4.772 4.527 -0.000 0.000 0.324 90 F C 2.003 177.801 175.800 -0.003 0.000 1.093 90 F CA -0.688 57.312 58.000 -0.002 0.000 1.028 90 F CB 1.008 40.007 39.000 -0.002 0.000 1.309 90 F HN 0.777 nan 8.300 nan 0.000 0.499 91 E N 0.355 120.683 120.200 0.213 0.000 2.047 91 E HA -0.149 4.201 4.350 0.000 0.000 0.191 91 E C -0.245 176.411 176.600 0.093 0.000 0.987 91 E CA 1.423 57.889 56.400 0.110 0.000 0.799 91 E CB -0.085 29.669 29.700 0.090 0.000 0.752 91 E HN 0.751 nan 8.360 nan 0.000 0.449 92 D N -0.617 119.844 120.400 0.102 0.000 2.636 92 D HA 0.092 4.732 4.640 0.000 0.000 0.275 92 D C -0.679 175.645 176.300 0.039 0.000 1.130 92 D CA -0.793 53.239 54.000 0.054 0.000 1.031 92 D CB 0.005 40.819 40.800 0.025 0.000 1.451 92 D HN -0.011 nan 8.370 nan 0.000 0.505 93 N N -0.191 118.513 118.700 0.006 0.000 2.469 93 N HA 0.563 5.303 4.740 0.000 0.000 0.253 93 N C -0.993 174.486 175.510 -0.051 0.000 0.970 93 N CA -0.642 52.395 53.050 -0.022 0.000 0.940 93 N CB 1.854 40.335 38.487 -0.011 0.000 1.128 93 N HN 0.599 nan 8.380 nan 0.000 0.503 94 A N 1.277 124.041 122.820 -0.094 0.000 2.469 94 A HA 0.955 5.275 4.320 0.000 0.000 0.299 94 A C -1.195 176.315 177.584 -0.123 0.000 1.098 94 A CA -0.739 51.239 52.037 -0.100 0.000 0.737 94 A CB 1.870 20.810 19.000 -0.100 0.000 1.312 94 A HN 0.843 nan 8.150 nan 0.000 0.414 95 A N -0.056 122.700 122.820 -0.108 0.000 2.572 95 A HA 0.728 5.048 4.320 0.000 0.000 0.295 95 A C -1.393 176.125 177.584 -0.110 0.000 1.072 95 A CA -0.446 51.519 52.037 -0.121 0.000 0.691 95 A CB 1.344 20.276 19.000 -0.114 0.000 1.291 95 A HN 1.397 nan 8.150 nan 0.000 0.404 96 V N 2.201 122.039 119.914 -0.128 0.000 2.555 96 V HA 0.390 4.510 4.120 0.000 0.000 0.302 96 V C 0.045 176.067 176.094 -0.120 0.000 1.038 96 V CA -0.395 61.839 62.300 -0.110 0.000 0.887 96 V CB 1.551 33.310 31.823 -0.107 0.000 0.991 96 V HN 0.757 nan 8.190 nan 0.000 0.434 97 I N 3.866 124.381 120.570 -0.092 0.000 2.696 97 I HA 0.310 4.480 4.170 0.000 0.000 0.284 97 I C -0.019 176.043 176.117 -0.092 0.000 1.129 97 I CA 0.277 61.525 61.300 -0.087 0.000 1.410 97 I CB 0.968 38.931 38.000 -0.061 0.000 1.399 97 I HN 0.281 nan 8.210 nan 0.000 0.579 98 V N 3.550 123.406 119.914 -0.096 0.000 3.130 98 V HA 0.331 4.451 4.120 0.000 0.000 0.310 98 V C -0.860 175.198 176.094 -0.060 0.000 1.158 98 V CA -0.535 61.712 62.300 -0.088 0.000 1.029 98 V CB 2.476 34.212 31.823 -0.145 0.000 1.057 98 V HN 0.972 nan 8.190 nan 0.000 0.436 99 D N -0.080 120.296 120.400 -0.039 0.000 2.589 99 D HA 0.310 4.950 4.640 0.000 0.000 0.268 99 D C 0.807 177.095 176.300 -0.020 0.000 1.182 99 D CA -0.322 53.663 54.000 -0.025 0.000 1.087 99 D CB 0.536 41.327 40.800 -0.015 0.000 1.186 99 D HN 0.475 nan 8.370 nan 0.000 0.620 100 E N -0.805 119.389 120.200 -0.010 0.000 2.058 100 E HA -0.146 4.204 4.350 0.000 0.000 0.194 100 E C 0.915 177.518 176.600 0.004 0.000 0.997 100 E CA 1.076 57.475 56.400 -0.003 0.000 0.801 100 E CB -0.188 29.514 29.700 0.003 0.000 0.746 100 E HN 0.375 nan 8.360 nan 0.000 0.450 101 N N 0.769 119.475 118.700 0.010 0.000 2.314 101 N HA -0.013 4.727 4.740 0.000 0.000 0.200 101 N C -0.609 174.923 175.510 0.036 0.000 1.135 101 N CA 0.287 53.348 53.050 0.019 0.000 0.835 101 N CB 0.585 39.081 38.487 0.015 0.000 0.989 101 N HN 0.191 nan 8.380 nan 0.000 0.478 102 E N 0.317 120.539 120.200 0.037 0.000 2.868 102 E HA -0.140 4.210 4.350 0.000 0.000 0.278 102 E C -1.129 175.508 176.600 0.061 0.000 1.009 102 E CA 0.550 56.994 56.400 0.072 0.000 0.856 102 E CB -0.868 28.951 29.700 0.199 0.000 1.428 102 E HN 0.378 nan 8.360 nan 0.000 0.423 103 D N 1.085 121.499 120.400 0.023 0.000 2.177 103 D HA 0.188 4.828 4.640 0.000 0.000 0.247 103 D C -2.143 174.151 176.300 -0.010 0.000 1.063 103 D CA -1.518 52.490 54.000 0.014 0.000 0.867 103 D CB 1.180 41.986 40.800 0.010 0.000 1.168 103 D HN -0.067 nan 8.370 nan 0.000 0.445 104 P HA 0.027 nan 4.420 nan 0.000 0.267 104 P C 0.605 177.889 177.300 -0.026 0.000 1.205 104 P CA -0.119 62.962 63.100 -0.032 0.000 0.765 104 P CB 1.196 32.878 31.700 -0.029 0.000 0.828 105 R N 2.450 122.930 120.500 -0.033 0.000 2.193 105 R HA -0.046 4.294 4.340 0.000 0.000 0.229 105 R C 1.300 177.587 176.300 -0.022 0.000 1.110 105 R CA 1.483 57.567 56.100 -0.027 0.000 0.988 105 R CB -0.278 30.003 30.300 -0.031 0.000 0.871 105 R HN 0.660 nan 8.270 nan 0.000 0.458 106 G N -1.946 106.840 108.800 -0.024 0.000 2.849 106 G HA2 0.220 4.180 3.960 0.000 0.000 0.174 106 G HA3 0.220 4.180 3.960 0.000 0.000 0.174 106 G C 0.168 175.059 174.900 -0.015 0.000 1.370 106 G CA 0.225 45.313 45.100 -0.019 0.000 1.040 106 G HN 0.185 nan 8.290 nan 0.000 0.582 107 T N -0.668 113.877 114.554 -0.014 0.000 3.340 107 T HA 0.234 4.584 4.350 0.000 0.000 0.272 107 T C 0.131 174.825 174.700 -0.010 0.000 0.965 107 T CA 0.060 62.154 62.100 -0.010 0.000 1.040 107 T CB 0.400 69.263 68.868 -0.007 0.000 1.183 107 T HN 0.416 nan 8.240 nan 0.000 0.478 108 E N 1.982 122.175 120.200 -0.011 0.000 2.145 108 E HA 0.562 4.912 4.350 0.000 0.000 0.270 108 E C -1.153 175.437 176.600 -0.016 0.000 0.906 108 E CA -0.401 55.992 56.400 -0.011 0.000 0.761 108 E CB 1.709 31.404 29.700 -0.008 0.000 1.116 108 E HN 0.315 nan 8.360 nan 0.000 0.408 109 L N 2.478 123.691 121.223 -0.017 0.000 2.295 109 L HA 0.481 4.821 4.340 0.000 0.000 0.285 109 L C 0.209 177.066 176.870 -0.021 0.000 1.035 109 L CA -0.985 53.841 54.840 -0.024 0.000 0.806 109 L CB 0.744 42.785 42.059 -0.030 0.000 1.214 109 L HN 0.275 nan 8.230 nan 0.000 0.426 110 K N 1.916 122.301 120.400 -0.024 0.000 2.185 110 K HA 0.561 4.881 4.320 0.000 0.000 0.271 110 K C 0.501 177.088 176.600 -0.022 0.000 1.013 110 K CA 0.140 56.415 56.287 -0.019 0.000 0.943 110 K CB 1.376 33.865 32.500 -0.018 0.000 0.998 110 K HN 0.876 nan 8.250 nan 0.000 0.468 111 G N 2.792 111.587 108.800 -0.009 0.000 2.880 111 G HA2 -0.190 3.770 3.960 0.000 0.000 0.617 111 G HA3 -0.190 3.770 3.960 0.000 0.000 0.617 111 G C -2.561 172.340 174.900 0.001 0.000 1.493 111 G CA -1.055 44.045 45.100 -0.000 0.000 0.916 111 G HN 0.459 nan 8.290 nan 0.000 0.553 112 P HA 0.544 nan 4.420 nan 0.000 0.274 112 P C 0.128 177.422 177.300 -0.011 0.000 1.231 112 P CA -0.148 62.987 63.100 0.058 0.000 0.790 112 P CB 0.922 32.715 31.700 0.155 0.000 0.951 113 I N -0.004 120.573 120.570 0.012 0.000 3.170 113 I HA 0.573 4.743 4.170 0.000 0.000 0.312 113 I C 0.252 176.406 176.117 0.061 0.000 1.085 113 I CA -1.456 59.805 61.300 -0.065 0.000 0.999 113 I CB 2.048 40.027 38.000 -0.035 0.000 1.233 113 I HN 0.322 nan 8.210 nan 0.000 0.467 114 A N 1.455 124.298 122.820 0.038 0.000 2.312 114 A HA 0.460 4.780 4.320 0.000 0.000 0.328 114 A C 0.807 178.465 177.584 0.122 0.000 1.158 114 A CA -0.668 51.494 52.037 0.209 0.000 0.821 114 A CB 0.695 19.844 19.000 0.248 0.000 1.170 114 A HN 0.881 nan 8.150 nan 0.000 0.490 115 R N 0.539 121.112 120.500 0.121 0.000 2.285 115 R HA -0.062 4.278 4.340 0.000 0.000 0.213 115 R C 0.332 176.673 176.300 0.067 0.000 1.068 115 R CA 1.780 57.927 56.100 0.078 0.000 1.004 115 R CB -0.140 30.198 30.300 0.064 0.000 0.873 115 R HN 0.672 nan 8.270 nan 0.000 0.467 116 E N 0.711 120.960 120.200 0.081 0.000 2.230 116 E HA -0.013 4.337 4.350 0.000 0.000 0.192 116 E C 1.698 178.343 176.600 0.075 0.000 0.987 116 E CA 0.769 57.210 56.400 0.069 0.000 0.841 116 E CB 0.304 30.050 29.700 0.078 0.000 0.783 116 E HN 0.154 nan 8.360 nan 0.000 0.481 117 V N 0.560 120.533 119.914 0.099 0.000 2.871 117 V HA -0.082 4.038 4.120 0.000 0.000 0.256 117 V C 2.142 178.324 176.094 0.147 0.000 1.082 117 V CA 1.289 63.686 62.300 0.162 0.000 1.105 117 V CB -0.660 31.242 31.823 0.131 0.000 0.713 117 V HN 0.280 nan 8.190 nan 0.000 0.473 118 A N -0.366 122.504 122.820 0.083 0.000 1.877 118 A HA -0.274 4.046 4.320 0.000 0.000 0.216 118 A C 2.250 179.845 177.584 0.019 0.000 1.186 118 A CA 1.930 54.001 52.037 0.056 0.000 0.620 118 A CB -0.471 18.554 19.000 0.042 0.000 0.822 118 A HN 0.548 nan 8.150 nan 0.000 0.443 119 Q N -0.761 119.037 119.800 -0.003 0.000 2.030 119 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 119 Q C 2.502 178.437 176.000 -0.108 0.000 0.986 119 Q CA 1.863 57.642 55.803 -0.041 0.000 0.843 119 Q CB -0.151 28.564 28.738 -0.037 0.000 0.904 119 Q HN 0.646 nan 8.270 nan 0.000 0.420 120 R N -0.474 119.914 120.500 -0.187 0.000 2.056 120 R HA -0.047 4.293 4.340 0.000 0.000 0.227 120 R C 0.475 176.425 176.300 -0.583 0.000 1.149 120 R CA 0.857 56.669 56.100 -0.480 0.000 0.937 120 R CB -0.119 29.722 30.300 -0.766 0.000 0.835 120 R HN 0.103 nan 8.270 nan 0.000 0.430 121 F N 0.492 120.435 119.950 -0.012 0.000 2.395 121 F HA 0.293 4.820 4.527 -0.000 0.000 0.347 121 F C 1.371 177.162 175.800 -0.015 0.000 1.157 121 F CA -0.657 57.332 58.000 -0.018 0.000 1.272 121 F CB 0.984 39.968 39.000 -0.026 0.000 1.607 121 F HN 0.148 nan 8.300 nan 0.000 0.571 122 G N 0.346 109.184 108.800 0.064 0.000 2.443 122 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 122 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 122 G C 1.674 176.605 174.900 0.052 0.000 1.131 122 G CA 0.913 46.039 45.100 0.044 0.000 0.775 122 G HN 0.554 nan 8.290 nan 0.000 0.547 123 S N 0.041 115.780 115.700 0.065 0.000 2.515 123 S HA 0.024 4.494 4.470 0.000 0.000 0.231 123 S C 1.958 176.585 174.600 0.046 0.000 0.987 123 S CA 1.000 59.229 58.200 0.049 0.000 0.936 123 S CB 0.164 63.394 63.200 0.050 0.000 0.766 123 S HN 0.105 nan 8.310 nan 0.000 0.528 124 V N 1.201 121.155 119.914 0.067 0.000 2.825 124 V HA 0.235 4.355 4.120 0.000 0.000 0.246 124 V C 2.893 179.007 176.094 0.034 0.000 1.068 124 V CA 0.952 63.276 62.300 0.041 0.000 1.088 124 V CB -0.934 30.916 31.823 0.045 0.000 0.733 124 V HN 0.578 nan 8.190 nan 0.000 0.468 125 A N 1.086 123.935 122.820 0.049 0.000 1.898 125 A HA -0.121 4.199 4.320 0.000 0.000 0.216 125 A C 2.127 179.726 177.584 0.025 0.000 1.181 125 A CA 1.711 53.770 52.037 0.037 0.000 0.620 125 A CB -0.580 18.445 19.000 0.042 0.000 0.819 125 A HN 0.636 nan 8.150 nan 0.000 0.442 126 S N -1.265 114.449 115.700 0.023 0.000 2.859 126 S HA 0.560 5.030 4.470 0.000 0.000 0.245 126 S C 0.648 175.255 174.600 0.012 0.000 1.008 126 S CA 0.424 58.634 58.200 0.016 0.000 1.089 126 S CB 0.069 63.278 63.200 0.015 0.000 0.798 126 S HN 1.070 nan 8.310 nan 0.000 0.477 127 A N -0.369 122.458 122.820 0.011 0.000 2.732 127 A HA 0.747 5.067 4.320 0.000 0.000 0.201 127 A C 0.739 178.324 177.584 0.003 0.000 1.390 127 A CA 0.187 52.227 52.037 0.005 0.000 1.064 127 A CB -0.256 18.745 19.000 0.003 0.000 1.348 127 A HN 0.756 nan 8.150 nan 0.000 0.565 128 A N 0.166 122.990 122.820 0.006 0.000 2.407 128 A HA 0.541 4.861 4.320 0.000 0.000 0.248 128 A C 1.198 178.787 177.584 0.007 0.000 1.082 128 A CA 0.792 52.832 52.037 0.005 0.000 0.785 128 A CB 0.153 19.159 19.000 0.011 0.000 1.020 128 A HN 0.280 nan 8.150 nan 0.000 0.489 129 T N 1.538 116.095 114.554 0.006 0.000 2.815 129 T HA 0.180 4.530 4.350 0.000 0.000 0.244 129 T C 0.650 175.360 174.700 0.016 0.000 1.040 129 T CA 1.010 63.115 62.100 0.009 0.000 1.176 129 T CB -0.160 68.712 68.868 0.006 0.000 0.880 129 T HN 0.612 nan 8.240 nan 0.000 0.414 130 M N 0.648 120.262 119.600 0.023 0.000 2.456 130 M HA 0.552 5.032 4.480 0.000 0.000 0.324 130 M C -1.391 174.937 176.300 0.047 0.000 1.124 130 M CA -0.443 54.878 55.300 0.035 0.000 0.959 130 M CB 2.764 35.390 32.600 0.043 0.000 1.692 130 M HN 0.074 nan 8.290 nan 0.000 0.444 131 I N 2.685 123.287 120.570 0.053 0.000 2.439 131 I HA 0.497 4.667 4.170 0.000 0.000 0.285 131 I C -0.753 175.411 176.117 0.080 0.000 1.021 131 I CA -0.714 60.627 61.300 0.067 0.000 1.091 131 I CB 1.616 39.646 38.000 0.049 0.000 1.242 131 I HN 0.409 nan 8.210 nan 0.000 0.439 132 V N 0.000 119.988 119.914 0.124 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.365 62.300 0.108 0.000 1.235 132 V CB 0.000 31.898 31.823 0.125 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556