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 1nji_1_L 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 E N 1.133 121.296 120.200 -0.062 0.000 2.373 2 E HA 0.472 4.822 4.350 0.000 0.000 0.267 2 E C -0.339 176.226 176.600 -0.059 0.000 1.032 2 E CA -0.224 56.138 56.400 -0.064 0.000 0.889 2 E CB 1.319 30.963 29.700 -0.093 0.000 0.984 2 E HN 0.564 nan 8.360 nan 0.000 0.425 3 A N 3.986 126.784 122.820 -0.037 0.000 2.540 3 A HA -0.061 4.259 4.320 0.000 0.000 0.239 3 A C 1.053 178.615 177.584 -0.037 0.000 1.061 3 A CA 0.139 52.161 52.037 -0.026 0.000 0.758 3 A CB 0.180 19.171 19.000 -0.015 0.000 0.991 3 A HN 0.817 nan 8.150 nan 0.000 0.502 4 L N 2.398 123.605 121.223 -0.027 0.000 2.141 4 L HA 0.033 4.373 4.340 0.000 0.000 0.209 4 L C 1.869 178.731 176.870 -0.013 0.000 1.094 4 L CA 1.299 56.123 54.840 -0.026 0.000 0.763 4 L CB -0.360 41.697 42.059 -0.004 0.000 0.908 4 L HN 1.233 nan 8.230 nan 0.000 0.437 5 G N 0.058 108.854 108.800 -0.005 0.000 2.171 5 G HA2 -0.056 3.904 3.960 0.000 0.000 0.238 5 G HA3 -0.056 3.904 3.960 0.000 0.000 0.238 5 G C 0.013 174.919 174.900 0.010 0.000 1.039 5 G CA 0.148 45.248 45.100 0.000 0.000 0.759 5 G HN 0.747 nan 8.290 nan 0.000 0.501 6 A N -0.830 121.999 122.820 0.014 0.000 2.585 6 A HA 0.581 4.901 4.320 0.000 0.000 0.299 6 A C -1.012 176.587 177.584 0.025 0.000 1.047 6 A CA -0.329 51.722 52.037 0.023 0.000 0.723 6 A CB 0.881 19.902 19.000 0.034 0.000 1.275 6 A HN 0.202 nan 8.150 nan 0.000 0.408 7 D N 1.207 121.623 120.400 0.026 0.000 2.264 7 D HA 0.489 5.129 4.640 0.000 0.000 0.250 7 D C -0.553 175.767 176.300 0.033 0.000 1.113 7 D CA 0.322 54.338 54.000 0.027 0.000 0.871 7 D CB 1.799 42.612 40.800 0.023 0.000 1.167 7 D HN 0.282 nan 8.370 nan 0.000 0.447 8 V N 2.247 122.181 119.914 0.033 0.000 2.628 8 V HA 0.287 4.407 4.120 0.000 0.000 0.306 8 V C 0.384 176.496 176.094 0.029 0.000 1.045 8 V CA -0.680 61.642 62.300 0.035 0.000 0.905 8 V CB 2.103 33.947 31.823 0.035 0.000 0.997 8 V HN 0.465 nan 8.190 nan 0.000 0.436 9 T N 3.883 118.454 114.554 0.029 0.000 2.853 9 T HA 0.300 4.650 4.350 0.000 0.000 0.317 9 T C -0.105 174.604 174.700 0.015 0.000 1.059 9 T CA -0.327 61.786 62.100 0.022 0.000 0.954 9 T CB 0.588 69.470 68.868 0.023 0.000 0.994 9 T HN 0.689 nan 8.240 nan 0.000 0.479 10 Q N 1.520 121.322 119.800 0.003 0.000 2.269 10 Q HA 0.276 4.616 4.340 0.000 0.000 0.300 10 Q C 1.354 177.349 176.000 -0.009 0.000 1.070 10 Q CA 0.420 56.214 55.803 -0.015 0.000 0.957 10 Q CB 0.294 29.003 28.738 -0.048 0.000 1.131 10 Q HN 0.826 nan 8.270 nan 0.000 0.377 11 G N 2.639 111.435 108.800 -0.008 0.000 3.159 11 G HA2 0.288 4.248 3.960 0.000 0.000 0.232 11 G HA3 0.288 4.248 3.960 0.000 0.000 0.232 11 G C -0.116 174.780 174.900 -0.007 0.000 1.116 11 G CA -0.117 44.983 45.100 0.000 0.000 0.767 11 G HN 0.393 nan 8.290 nan 0.000 0.547 12 L N -0.291 120.919 121.223 -0.022 0.000 2.301 12 L HA 0.708 5.048 4.340 0.000 0.000 0.264 12 L C -0.464 176.387 176.870 -0.031 0.000 1.016 12 L CA -0.996 53.829 54.840 -0.025 0.000 0.821 12 L CB 2.204 44.242 42.059 -0.036 0.000 1.346 12 L HN -0.012 nan 8.230 nan 0.000 0.429 13 E N -0.063 120.126 120.200 -0.018 0.000 2.429 13 E HA 0.277 4.627 4.350 0.000 0.000 0.276 13 E C -1.469 175.116 176.600 -0.025 0.000 0.953 13 E CA -1.113 55.282 56.400 -0.008 0.000 0.787 13 E CB 2.838 32.571 29.700 0.055 0.000 1.307 13 E HN 0.335 nan 8.360 nan 0.000 0.458 14 K N 0.180 120.562 120.400 -0.029 0.000 2.484 14 K HA 0.070 4.390 4.320 0.000 0.000 0.280 14 K C 0.703 177.272 176.600 -0.052 0.000 1.013 14 K CA 1.524 57.787 56.287 -0.040 0.000 1.029 14 K CB -0.057 32.420 32.500 -0.039 0.000 0.902 14 K HN 0.764 nan 8.250 nan 0.000 0.481 15 G N 2.189 110.963 108.800 -0.042 0.000 2.195 15 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 15 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 15 G C -0.077 174.806 174.900 -0.029 0.000 0.984 15 G CA 0.191 45.267 45.100 -0.041 0.000 0.633 15 G HN 0.635 nan 8.290 nan 0.000 0.525 16 S N 0.439 116.125 115.700 -0.024 0.000 2.585 16 S HA 0.592 5.062 4.470 0.000 0.000 0.273 16 S C 0.442 175.031 174.600 -0.019 0.000 1.339 16 S CA -0.072 58.117 58.200 -0.017 0.000 1.028 16 S CB 1.088 64.279 63.200 -0.016 0.000 0.906 16 S HN 0.428 nan 8.310 nan 0.000 0.528 17 L N 3.849 125.063 121.223 -0.015 0.000 2.296 17 L HA 0.628 4.968 4.340 0.000 0.000 0.286 17 L C -0.056 176.804 176.870 -0.017 0.000 1.023 17 L CA -0.470 54.361 54.840 -0.016 0.000 0.812 17 L CB 0.628 42.679 42.059 -0.013 0.000 1.223 17 L HN 0.628 nan 8.230 nan 0.000 0.421 18 I N -1.278 119.278 120.570 -0.023 0.000 3.145 18 I HA 0.585 4.755 4.170 0.000 0.000 0.313 18 I C -0.191 175.910 176.117 -0.026 0.000 1.122 18 I CA -0.719 60.566 61.300 -0.026 0.000 0.987 18 I CB 2.267 40.246 38.000 -0.035 0.000 1.236 18 I HN 0.258 nan 8.210 nan 0.000 0.453 19 T N 1.764 116.302 114.554 -0.027 0.000 2.897 19 T HA 0.130 4.479 4.350 0.000 0.000 0.294 19 T C -0.371 174.308 174.700 -0.034 0.000 1.004 19 T CA -0.138 61.947 62.100 -0.025 0.000 1.106 19 T CB 0.701 69.558 68.868 -0.019 0.000 0.949 19 T HN 0.652 nan 8.240 nan 0.000 0.520 20 C N 4.406 123.688 119.300 -0.030 0.000 2.168 20 C HA 0.612 5.072 4.460 0.000 0.000 0.333 20 C C 1.217 176.188 174.990 -0.032 0.000 1.106 20 C CA -0.972 58.025 59.018 -0.035 0.000 1.574 20 C CB -2.183 25.538 27.740 -0.031 0.000 2.055 20 C HN 0.951 nan 8.230 nan 0.000 0.473 21 A N 5.278 128.076 122.820 -0.038 0.000 3.051 21 A HA 0.453 4.773 4.320 0.000 0.000 0.257 21 A C 0.139 177.707 177.584 -0.028 0.000 1.785 21 A CA 0.150 52.169 52.037 -0.031 0.000 1.420 21 A CB -0.618 18.359 19.000 -0.037 0.000 1.063 21 A HN 1.000 nan 8.150 nan 0.000 0.630 22 D N -1.554 118.832 120.400 -0.024 0.000 2.779 22 D HA 0.131 4.771 4.640 0.000 0.000 0.331 22 D C -0.448 175.841 176.300 -0.017 0.000 1.331 22 D CA -0.471 53.516 54.000 -0.021 0.000 0.866 22 D CB 0.045 40.828 40.800 -0.029 0.000 1.409 22 D HN 0.009 nan 8.370 nan 0.000 0.486 23 N N -0.993 117.698 118.700 -0.015 0.000 2.458 23 N HA 0.065 4.805 4.740 0.000 0.000 0.274 23 N C 0.515 176.017 175.510 -0.014 0.000 1.242 23 N CA 0.017 53.059 53.050 -0.012 0.000 0.904 23 N CB -0.026 38.456 38.487 -0.009 0.000 1.206 23 N HN 0.511 nan 8.380 nan 0.000 0.510 24 T N -4.446 110.097 114.554 -0.018 0.000 3.085 24 T HA 0.234 4.584 4.350 0.000 0.000 0.263 24 T C 1.435 176.125 174.700 -0.016 0.000 1.127 24 T CA 0.902 62.991 62.100 -0.018 0.000 1.103 24 T CB -0.195 68.659 68.868 -0.023 0.000 0.921 24 T HN 0.419 nan 8.240 nan 0.000 0.510 25 G N 0.732 109.523 108.800 -0.015 0.000 2.184 25 G HA2 0.076 4.036 3.960 0.000 0.000 0.206 25 G HA3 0.076 4.036 3.960 0.000 0.000 0.206 25 G C 0.151 175.043 174.900 -0.014 0.000 0.995 25 G CA -0.258 44.834 45.100 -0.013 0.000 0.651 25 G HN 1.150 nan 8.290 nan 0.000 0.511 26 A N 0.165 122.975 122.820 -0.017 0.000 2.260 26 A HA 0.833 5.153 4.320 0.000 0.000 0.314 26 A C 1.035 178.608 177.584 -0.018 0.000 1.257 26 A CA 0.091 52.117 52.037 -0.018 0.000 0.871 26 A CB 0.642 19.629 19.000 -0.022 0.000 1.166 26 A HN 0.321 nan 8.150 nan 0.000 0.522 27 R N 1.096 121.586 120.500 -0.016 0.000 2.087 27 R HA 0.118 4.458 4.340 0.000 0.000 0.213 27 R C 0.367 176.657 176.300 -0.016 0.000 1.137 27 R CA 0.673 56.764 56.100 -0.014 0.000 1.022 27 R CB 0.262 30.555 30.300 -0.011 0.000 0.920 27 R HN 0.822 nan 8.270 nan 0.000 0.451 28 E N 1.240 121.430 120.200 -0.016 0.000 2.176 28 E HA 0.333 4.683 4.350 0.000 0.000 0.267 28 E C -1.265 175.323 176.600 -0.020 0.000 0.893 28 E CA -0.338 56.052 56.400 -0.017 0.000 0.761 28 E CB 1.124 30.816 29.700 -0.014 0.000 1.133 28 E HN 0.023 nan 8.360 nan 0.000 0.409 29 L N 4.003 125.211 121.223 -0.024 0.000 2.334 29 L HA 0.514 4.854 4.340 0.000 0.000 0.273 29 L C -0.185 176.670 176.870 -0.026 0.000 1.013 29 L CA -0.906 53.918 54.840 -0.027 0.000 0.816 29 L CB 1.719 43.758 42.059 -0.034 0.000 1.278 29 L HN 0.446 nan 8.230 nan 0.000 0.431 30 K N 2.376 122.762 120.400 -0.024 0.000 2.358 30 K HA 0.462 4.782 4.320 0.000 0.000 0.260 30 K C -1.048 175.536 176.600 -0.026 0.000 0.956 30 K CA -0.613 55.660 56.287 -0.024 0.000 0.834 30 K CB 1.795 34.282 32.500 -0.021 0.000 1.102 30 K HN 0.370 nan 8.250 nan 0.000 0.431 31 V N 6.513 126.410 119.914 -0.028 0.000 2.673 31 V HA 0.007 4.127 4.120 0.000 0.000 0.303 31 V C 1.268 177.347 176.094 -0.025 0.000 1.046 31 V CA 0.489 62.771 62.300 -0.029 0.000 1.126 31 V CB 0.688 32.491 31.823 -0.035 0.000 0.934 31 V HN 0.844 nan 8.190 nan 0.000 0.487 32 I N 1.736 122.295 120.570 -0.019 0.000 3.812 32 I HA 0.164 4.334 4.170 0.000 0.000 0.292 32 I C 0.736 176.851 176.117 -0.002 0.000 1.206 32 I CA 0.562 61.854 61.300 -0.012 0.000 1.370 32 I CB 0.821 38.816 38.000 -0.008 0.000 1.328 32 I HN 0.638 nan 8.210 nan 0.000 0.453 33 S N -0.392 115.311 115.700 0.004 0.000 2.625 33 S HA 0.539 5.009 4.470 0.000 0.000 0.271 33 S C -0.924 173.690 174.600 0.024 0.000 1.161 33 S CA -0.498 57.716 58.200 0.023 0.000 0.820 33 S CB 3.038 66.262 63.200 0.039 0.000 1.137 33 S HN -0.188 nan 8.310 nan 0.000 0.470 34 V N 2.252 122.194 119.914 0.045 0.000 2.376 34 V HA 0.334 4.454 4.120 0.000 0.000 0.287 34 V C -0.207 175.970 176.094 0.138 0.000 1.015 34 V CA -0.648 61.683 62.300 0.052 0.000 0.834 34 V CB 0.829 32.611 31.823 -0.068 0.000 1.001 34 V HN 0.970 nan 8.190 nan 0.000 0.428 35 H N 4.043 123.150 119.070 0.061 0.000 3.140 35 H HA 0.278 4.834 4.556 0.000 0.000 0.316 35 H C 1.359 176.753 175.328 0.111 0.000 0.986 35 H CA 1.916 58.010 56.048 0.075 0.000 1.397 35 H CB 0.599 30.398 29.762 0.061 0.000 1.377 35 H HN 1.085 nan 8.280 nan 0.000 0.585 36 G N 3.368 111.907 108.800 -0.434 0.000 2.233 36 G HA2 -0.333 3.627 3.960 0.000 0.000 0.270 36 G HA3 -0.333 3.627 3.960 0.000 0.000 0.270 36 G C -0.311 174.597 174.900 0.013 0.000 1.011 36 G CA 0.709 45.676 45.100 -0.221 0.000 0.762 36 G HN 0.780 nan 8.290 nan 0.000 0.511 37 Y N 1.139 121.399 120.300 -0.066 0.000 2.360 37 Y HA 0.613 5.163 4.550 0.000 0.000 0.337 37 Y C 0.159 176.045 175.900 -0.023 0.000 1.039 37 Y CA -0.827 57.259 58.100 -0.022 0.000 1.109 37 Y CB 1.998 40.460 38.460 0.004 0.000 1.201 37 Y HN 0.624 nan 8.280 nan 0.000 0.458 38 S N 3.987 119.168 115.700 -0.864 0.000 2.571 38 S HA 0.776 5.246 4.470 0.000 0.000 0.284 38 S C -0.259 173.762 174.600 -0.965 0.000 1.128 38 S CA -0.165 57.657 58.200 -0.630 0.000 0.970 38 S CB 1.269 64.288 63.200 -0.301 0.000 1.039 38 S HN 1.062 nan 8.310 nan 0.000 0.485 39 G N 1.183 109.633 108.800 -0.583 0.000 3.137 39 G HA2 0.679 4.639 3.960 0.000 0.000 0.163 39 G HA3 0.679 4.639 3.960 0.000 0.000 0.163 39 G C -0.214 174.615 174.900 -0.118 0.000 1.602 39 G CA -0.113 44.822 45.100 -0.275 0.000 1.067 39 G HN 1.083 nan 8.290 nan 0.000 0.568 40 T N -1.332 113.213 114.554 -0.015 0.000 2.840 40 T HA 0.372 4.722 4.350 0.000 0.000 0.317 40 T C -1.025 173.686 174.700 0.019 0.000 1.401 40 T CA -0.654 61.441 62.100 -0.009 0.000 1.028 40 T CB 1.433 70.298 68.868 -0.005 0.000 1.317 40 T HN 0.532 nan 8.240 nan 0.000 0.495 41 K N 2.616 123.023 120.400 0.012 0.000 2.511 41 K HA -0.085 4.235 4.320 0.000 0.000 0.277 41 K C 0.493 177.112 176.600 0.032 0.000 1.025 41 K CA 1.032 57.332 56.287 0.021 0.000 1.112 41 K CB -0.046 32.461 32.500 0.012 0.000 0.859 41 K HN 0.674 nan 8.250 nan 0.000 0.485 42 N N 0.843 119.574 118.700 0.052 0.000 2.967 42 N HA -0.230 4.510 4.740 0.000 0.000 0.218 42 N C -0.249 175.313 175.510 0.086 0.000 0.870 42 N CA 1.213 54.303 53.050 0.068 0.000 1.030 42 N CB -0.846 37.661 38.487 0.033 0.000 1.027 42 N HN 0.726 nan 8.380 nan 0.000 0.603 43 R N 1.581 122.129 120.500 0.081 0.000 2.389 43 R HA 0.145 4.485 4.340 0.000 0.000 0.295 43 R C -0.353 176.078 176.300 0.219 0.000 1.075 43 R CA -0.071 56.080 56.100 0.085 0.000 1.005 43 R CB 0.292 30.647 30.300 0.091 0.000 0.987 43 R HN 0.249 nan 8.270 nan 0.000 0.452 44 H N 5.377 124.482 119.070 0.058 0.000 2.819 44 H HA 0.132 4.688 4.556 -0.000 0.000 0.303 44 H C -1.730 173.633 175.328 0.058 0.000 1.058 44 H CA -2.041 54.036 56.048 0.047 0.000 1.471 44 H CB 0.677 30.450 29.762 0.019 0.000 1.480 44 H HN 0.488 nan 8.280 nan 0.000 0.517 45 P HA -0.075 nan 4.420 nan 0.000 0.262 45 P C -0.726 176.482 177.300 -0.154 0.000 1.182 45 P CA 0.325 63.479 63.100 0.090 0.000 0.761 45 P CB 0.769 32.553 31.700 0.140 0.000 0.795 46 K N 1.948 122.084 120.400 -0.441 0.000 2.208 46 K HA 0.870 5.190 4.320 0.000 0.000 0.247 46 K C -1.024 175.355 176.600 -0.367 0.000 0.953 46 K CA -1.193 54.913 56.287 -0.302 0.000 0.837 46 K CB 2.136 34.531 32.500 -0.175 0.000 1.131 46 K HN 0.396 nan 8.250 nan 0.000 0.431 47 A N 1.089 123.797 122.820 -0.186 0.000 2.520 47 A HA 0.810 5.130 4.320 0.000 0.000 0.298 47 A C -0.795 176.746 177.584 -0.072 0.000 1.051 47 A CA -0.327 51.630 52.037 -0.135 0.000 0.690 47 A CB 1.968 20.903 19.000 -0.109 0.000 1.281 47 A HN 0.931 nan 8.150 nan 0.000 0.402 48 G N -0.335 108.437 108.800 -0.046 0.000 2.870 48 G HA2 0.550 4.510 3.960 0.000 0.000 0.299 48 G HA3 0.550 4.510 3.960 0.000 0.000 0.299 48 G C -0.819 174.073 174.900 -0.014 0.000 1.324 48 G CA -0.925 44.160 45.100 -0.026 0.000 0.808 48 G HN 0.847 nan 8.290 nan 0.000 0.535 49 L N 0.900 122.115 121.223 -0.014 0.000 2.615 49 L HA 0.236 4.576 4.340 0.000 0.000 0.284 49 L C 1.716 178.608 176.870 0.038 0.000 1.237 49 L CA 1.972 56.804 54.840 -0.012 0.000 0.905 49 L CB 0.453 42.507 42.059 -0.009 0.000 1.149 49 L HN 1.445 nan 8.230 nan 0.000 0.499 50 G N 2.171 111.020 108.800 0.082 0.000 2.199 50 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 50 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 50 G C 0.106 175.156 174.900 0.249 0.000 0.982 50 G CA 0.004 45.214 45.100 0.182 0.000 0.632 50 G HN 0.633 nan 8.290 nan 0.000 0.529 51 D N 0.489 120.973 120.400 0.140 0.000 2.255 51 D HA 0.430 5.070 4.640 0.000 0.000 0.249 51 D C 0.348 176.696 176.300 0.081 0.000 1.078 51 D CA -0.048 54.029 54.000 0.127 0.000 0.896 51 D CB 1.412 42.244 40.800 0.054 0.000 1.194 51 D HN 0.331 nan 8.370 nan 0.000 0.429 52 K N 2.817 123.273 120.400 0.093 0.000 2.253 52 K HA 0.381 4.701 4.320 0.000 0.000 0.277 52 K C -0.233 176.382 176.600 0.024 0.000 1.053 52 K CA -0.488 55.775 56.287 -0.039 0.000 0.892 52 K CB 0.339 32.777 32.500 -0.103 0.000 1.102 52 K HN 0.469 nan 8.250 nan 0.000 0.469 53 I N 0.052 120.607 120.570 -0.026 0.000 2.797 53 I HA 0.477 4.647 4.170 0.000 0.000 0.307 53 I C -0.466 175.645 176.117 -0.010 0.000 1.033 53 I CA -0.823 60.477 61.300 -0.001 0.000 1.071 53 I CB 2.223 40.208 38.000 -0.026 0.000 1.255 53 I HN 0.299 nan 8.210 nan 0.000 0.445 54 T N 3.537 118.097 114.554 0.009 0.000 2.909 54 T HA 0.642 4.992 4.350 0.000 0.000 0.286 54 T C -0.142 174.550 174.700 -0.014 0.000 1.002 54 T CA -0.309 61.791 62.100 0.001 0.000 1.074 54 T CB 1.684 70.563 68.868 0.018 0.000 0.984 54 T HN 0.469 nan 8.240 nan 0.000 0.495 55 V N 1.546 121.447 119.914 -0.020 0.000 3.159 55 V HA 0.788 4.908 4.120 0.000 0.000 0.308 55 V C -0.557 175.524 176.094 -0.021 0.000 1.190 55 V CA -1.123 61.162 62.300 -0.025 0.000 1.037 55 V CB 2.462 34.264 31.823 -0.035 0.000 1.060 55 V HN 0.994 nan 8.190 nan 0.000 0.437 56 S N 0.214 115.901 115.700 -0.021 0.000 2.526 56 S HA 0.760 5.230 4.470 0.000 0.000 0.293 56 S C -1.010 173.578 174.600 -0.020 0.000 1.092 56 S CA -0.693 57.496 58.200 -0.018 0.000 0.980 56 S CB 1.776 64.966 63.200 -0.016 0.000 1.048 56 S HN 0.602 nan 8.310 nan 0.000 0.483 57 V N 3.944 123.847 119.914 -0.018 0.000 2.427 57 V HA 0.222 4.342 4.120 0.000 0.000 0.268 57 V C 1.158 177.242 176.094 -0.015 0.000 1.046 57 V CA -0.056 62.233 62.300 -0.018 0.000 0.970 57 V CB 0.348 32.161 31.823 -0.018 0.000 1.001 57 V HN 1.136 nan 8.190 nan 0.000 0.476 58 T N 4.016 118.561 114.554 -0.016 0.000 2.939 58 T HA 0.099 4.449 4.350 0.000 0.000 0.254 58 T C 0.643 175.336 174.700 -0.012 0.000 1.041 58 T CA 0.933 63.025 62.100 -0.013 0.000 1.142 58 T CB 0.102 68.962 68.868 -0.014 0.000 0.874 58 T HN 0.531 nan 8.240 nan 0.000 0.452 59 K N -0.051 120.342 120.400 -0.012 0.000 2.426 59 K HA 0.612 4.932 4.320 0.000 0.000 0.251 59 K C -0.226 176.367 176.600 -0.011 0.000 0.941 59 K CA -0.655 55.626 56.287 -0.011 0.000 0.808 59 K CB 2.587 35.081 32.500 -0.010 0.000 1.265 59 K HN 0.303 nan 8.250 nan 0.000 0.432 60 G N 0.103 108.897 108.800 -0.010 0.000 2.320 60 G HA2 -0.068 3.892 3.960 0.000 0.000 0.274 60 G HA3 -0.068 3.892 3.960 0.000 0.000 0.274 60 G C -0.897 173.998 174.900 -0.009 0.000 1.324 60 G CA -0.656 44.438 45.100 -0.010 0.000 0.957 60 G HN 0.620 nan 8.290 nan 0.000 0.481 61 T N 0.014 114.562 114.554 -0.009 0.000 2.928 61 T HA 0.438 4.788 4.350 0.000 0.000 0.305 61 T C -0.987 173.709 174.700 -0.008 0.000 1.035 61 T CA 0.059 62.155 62.100 -0.008 0.000 1.145 61 T CB 1.378 70.241 68.868 -0.008 0.000 0.963 61 T HN 0.261 nan 8.240 nan 0.000 0.545 62 P HA -0.195 nan 4.420 nan 0.000 0.218 62 P C 1.639 178.935 177.300 -0.007 0.000 1.154 62 P CA 1.261 64.356 63.100 -0.007 0.000 0.872 62 P CB 0.084 31.780 31.700 -0.006 0.000 0.790 63 E N -1.580 118.615 120.200 -0.007 0.000 2.153 63 E HA -0.126 4.224 4.350 0.000 0.000 0.194 63 E C 1.830 178.424 176.600 -0.009 0.000 0.988 63 E CA 1.072 57.468 56.400 -0.008 0.000 0.811 63 E CB -0.444 29.252 29.700 -0.007 0.000 0.746 63 E HN 0.286 nan 8.360 nan 0.000 0.466 64 M N 0.097 119.691 119.600 -0.010 0.000 2.334 64 M HA 0.030 4.510 4.480 0.000 0.000 0.266 64 M C 1.043 177.336 176.300 -0.012 0.000 1.082 64 M CA 0.392 55.685 55.300 -0.012 0.000 1.141 64 M CB -0.385 32.206 32.600 -0.014 0.000 1.380 64 M HN -0.119 nan 8.290 nan 0.000 0.440 65 R N 0.753 121.246 120.500 -0.011 0.000 2.698 65 R HA -0.019 4.321 4.340 0.000 0.000 0.266 65 R C 0.604 176.898 176.300 -0.010 0.000 1.026 65 R CA 0.442 56.535 56.100 -0.011 0.000 1.102 65 R CB 0.364 30.658 30.300 -0.009 0.000 0.978 65 R HN 0.282 nan 8.270 nan 0.000 0.436 66 R N -0.124 120.370 120.500 -0.011 0.000 3.953 66 R HA -0.257 4.083 4.340 0.000 0.000 0.448 66 R C -0.355 175.938 176.300 -0.011 0.000 1.016 66 R CA 1.301 57.395 56.100 -0.010 0.000 1.398 66 R CB -0.990 29.304 30.300 -0.009 0.000 2.021 66 R HN 0.699 nan 8.270 nan 0.000 0.538 67 Q N 0.899 120.692 119.800 -0.012 0.000 2.352 67 Q HA 0.287 4.627 4.340 0.000 0.000 0.260 67 Q C -0.292 175.700 176.000 -0.013 0.000 0.976 67 Q CA 0.091 55.886 55.803 -0.012 0.000 0.881 67 Q CB 1.473 30.203 28.738 -0.013 0.000 1.235 67 Q HN -0.066 nan 8.270 nan 0.000 0.419 68 V N 5.397 125.304 119.914 -0.012 0.000 2.318 68 V HA 0.334 4.454 4.120 0.000 0.000 0.271 68 V C -0.076 176.009 176.094 -0.014 0.000 1.030 68 V CA -0.122 62.170 62.300 -0.012 0.000 0.844 68 V CB 0.329 32.147 31.823 -0.008 0.000 1.015 68 V HN 0.565 nan 8.190 nan 0.000 0.460 69 L N 3.271 124.482 121.223 -0.020 0.000 2.235 69 L HA 0.702 5.042 4.340 0.000 0.000 0.260 69 L C -0.143 176.708 176.870 -0.032 0.000 1.025 69 L CA -0.883 53.942 54.840 -0.026 0.000 0.836 69 L CB 1.993 44.033 42.059 -0.032 0.000 1.395 69 L HN 0.421 nan 8.230 nan 0.000 0.443 70 E N -0.276 119.897 120.200 -0.044 0.000 2.212 70 E HA 0.776 5.126 4.350 0.000 0.000 0.270 70 E C -1.269 175.276 176.600 -0.092 0.000 0.956 70 E CA -0.473 55.892 56.400 -0.060 0.000 0.825 70 E CB 2.124 31.785 29.700 -0.063 0.000 1.167 70 E HN 0.641 nan 8.360 nan 0.000 0.400 71 A N 1.927 124.677 122.820 -0.116 0.000 2.588 71 A HA 0.663 4.983 4.320 0.000 0.000 0.290 71 A C -1.642 175.812 177.584 -0.216 0.000 1.136 71 A CA -0.593 51.353 52.037 -0.152 0.000 0.681 71 A CB 1.529 20.464 19.000 -0.108 0.000 1.282 71 A HN 0.359 nan 8.150 nan 0.000 0.421 72 V N 0.387 120.149 119.914 -0.253 0.000 2.656 72 V HA 0.455 4.575 4.120 0.000 0.000 0.307 72 V C -0.452 175.543 176.094 -0.165 0.000 1.051 72 V CA -0.629 61.489 62.300 -0.304 0.000 0.893 72 V CB 1.841 33.309 31.823 -0.592 0.000 0.999 72 V HN 0.722 nan 8.190 nan 0.000 0.426 73 V N 5.562 125.416 119.914 -0.100 0.000 2.427 73 V HA 0.140 4.260 4.120 0.000 0.000 0.268 73 V C 0.842 176.885 176.094 -0.085 0.000 1.046 73 V CA 0.226 62.475 62.300 -0.084 0.000 0.970 73 V CB 1.180 32.966 31.823 -0.061 0.000 1.001 73 V HN 0.733 nan 8.190 nan 0.000 0.476 74 V N 5.290 125.125 119.914 -0.132 0.000 3.263 74 V HA 0.257 4.377 4.120 0.000 0.000 0.248 74 V C 0.836 176.705 176.094 -0.375 0.000 1.145 74 V CA 0.851 63.049 62.300 -0.170 0.000 1.107 74 V CB -0.021 31.725 31.823 -0.129 0.000 0.797 74 V HN 0.830 nan 8.190 nan 0.000 0.467 75 R N 0.292 120.538 120.500 -0.424 0.000 2.604 75 R HA 0.605 4.945 4.340 0.000 0.000 0.270 75 R C -1.347 174.728 176.300 -0.375 0.000 1.052 75 R CA -0.494 55.146 56.100 -0.767 0.000 0.902 75 R CB 2.178 32.045 30.300 -0.722 0.000 1.233 75 R HN 0.404 nan 8.270 nan 0.000 0.455 76 Q N 1.308 120.943 119.800 -0.276 0.000 2.377 76 Q HA 0.441 4.781 4.340 0.000 0.000 0.279 76 Q C -0.313 175.766 176.000 0.131 0.000 1.049 76 Q CA -1.078 54.707 55.803 -0.030 0.000 0.825 76 Q CB 2.310 31.036 28.738 -0.020 0.000 1.401 76 Q HN 0.442 nan 8.270 nan 0.000 0.404 77 R N 0.426 120.985 120.500 0.098 0.000 2.115 77 R HA -0.006 4.334 4.340 0.000 0.000 0.230 77 R C 0.237 176.595 176.300 0.097 0.000 1.111 77 R CA 0.833 57.000 56.100 0.112 0.000 0.976 77 R CB -0.008 30.332 30.300 0.067 0.000 0.870 77 R HN 0.445 nan 8.270 nan 0.000 0.445 78 K N 1.899 122.344 120.400 0.074 0.000 2.350 78 K HA 0.099 4.419 4.320 0.000 0.000 0.279 78 K C -2.442 174.207 176.600 0.080 0.000 1.027 78 K CA -1.970 54.353 56.287 0.059 0.000 0.969 78 K CB 0.662 33.186 32.500 0.039 0.000 0.954 78 K HN -0.233 nan 8.250 nan 0.000 0.474 79 P HA 0.075 nan 4.420 nan 0.000 0.269 79 P C -0.771 176.568 177.300 0.065 0.000 1.217 79 P CA 0.002 63.139 63.100 0.060 0.000 0.783 79 P CB 0.332 32.051 31.700 0.032 0.000 0.898 80 I N -2.375 118.236 120.570 0.069 0.000 2.865 80 I HA 0.659 4.829 4.170 0.000 0.000 0.302 80 I C -0.747 175.397 176.117 0.045 0.000 1.140 80 I CA -1.498 59.840 61.300 0.064 0.000 1.021 80 I CB 2.886 40.942 38.000 0.094 0.000 1.233 80 I HN 0.107 nan 8.210 nan 0.000 0.427 81 R N 4.040 124.562 120.500 0.035 0.000 2.338 81 R HA 0.562 4.902 4.340 0.000 0.000 0.317 81 R C -0.823 175.492 176.300 0.024 0.000 0.968 81 R CA -0.626 55.488 56.100 0.024 0.000 0.849 81 R CB 1.362 31.674 30.300 0.019 0.000 1.128 81 R HN 0.770 nan 8.270 nan 0.000 0.448 82 R N 4.127 124.638 120.500 0.018 0.000 2.573 82 R HA 0.235 4.575 4.340 0.000 0.000 0.272 82 R C -1.728 174.578 176.300 0.011 0.000 1.009 82 R CA -2.017 54.092 56.100 0.017 0.000 1.059 82 R CB 1.066 31.374 30.300 0.014 0.000 1.112 82 R HN 0.491 nan 8.270 nan 0.000 0.517 83 P HA -0.266 nan 4.420 nan 0.000 0.220 83 P C 0.457 177.760 177.300 0.005 0.000 1.155 83 P CA 1.581 64.685 63.100 0.007 0.000 0.880 83 P CB 0.073 31.776 31.700 0.005 0.000 0.790 84 D N -1.941 118.461 120.400 0.003 0.000 2.338 84 D HA 0.008 4.648 4.640 0.000 0.000 0.239 84 D C 1.432 177.732 176.300 0.001 0.000 1.095 84 D CA 0.836 54.836 54.000 0.001 0.000 0.888 84 D CB -0.875 39.925 40.800 -0.000 0.000 0.899 84 D HN 0.299 nan 8.370 nan 0.000 0.525 85 G N -0.080 108.722 108.800 0.003 0.000 2.267 85 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 85 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 85 G C 0.593 175.493 174.900 0.001 0.000 0.998 85 G CA 0.524 45.626 45.100 0.003 0.000 0.620 85 G HN 0.500 nan 8.290 nan 0.000 0.529 86 T N 3.009 117.562 114.554 -0.002 0.000 2.926 86 T HA 0.499 4.849 4.350 0.000 0.000 0.307 86 T C 0.661 175.358 174.700 -0.004 0.000 1.059 86 T CA 0.019 62.115 62.100 -0.006 0.000 1.122 86 T CB 0.895 69.756 68.868 -0.011 0.000 0.972 86 T HN 0.334 nan 8.240 nan 0.000 0.545 87 R N 1.296 121.791 120.500 -0.009 0.000 2.540 87 R HA 0.679 5.019 4.340 0.000 0.000 0.287 87 R C -0.937 175.350 176.300 -0.022 0.000 0.980 87 R CA -0.709 55.388 56.100 -0.005 0.000 0.966 87 R CB 1.317 31.616 30.300 -0.002 0.000 1.106 87 R HN 0.381 nan 8.270 nan 0.000 0.480 88 V N 2.677 122.583 119.914 -0.015 0.000 2.638 88 V HA 0.475 4.595 4.120 0.000 0.000 0.306 88 V C -0.387 175.681 176.094 -0.045 0.000 1.052 88 V CA -0.865 61.394 62.300 -0.070 0.000 0.885 88 V CB 2.125 33.910 31.823 -0.064 0.000 0.999 88 V HN 0.761 nan 8.190 nan 0.000 0.424 89 K N 3.147 123.457 120.400 -0.150 0.000 2.502 89 K HA 0.773 5.093 4.320 0.000 0.000 0.257 89 K C -1.743 174.740 176.600 -0.195 0.000 0.938 89 K CA -0.720 55.551 56.287 -0.027 0.000 0.819 89 K CB 2.302 34.813 32.500 0.018 0.000 1.333 89 K HN 0.275 nan 8.250 nan 0.000 0.434 90 F N 0.685 120.638 119.950 0.004 0.000 2.509 90 F HA 0.280 4.807 4.527 0.000 0.000 0.334 90 F C 1.811 177.613 175.800 0.003 0.000 1.060 90 F CA -0.948 57.054 58.000 0.004 0.000 0.997 90 F CB 1.120 40.123 39.000 0.005 0.000 1.271 90 F HN 0.768 nan 8.300 nan 0.000 0.488 91 E N 0.423 120.743 120.200 0.199 0.000 2.208 91 E HA -0.103 4.247 4.350 0.000 0.000 0.193 91 E C -0.418 176.240 176.600 0.097 0.000 0.988 91 E CA 0.994 57.458 56.400 0.107 0.000 0.828 91 E CB -0.101 29.645 29.700 0.078 0.000 0.763 91 E HN 0.773 nan 8.360 nan 0.000 0.478 92 D N -1.178 119.292 120.400 0.117 0.000 2.752 92 D HA 0.156 4.796 4.640 0.000 0.000 0.313 92 D C -0.740 175.581 176.300 0.034 0.000 1.225 92 D CA -0.737 53.300 54.000 0.061 0.000 0.976 92 D CB 0.035 40.857 40.800 0.038 0.000 1.443 92 D HN -0.201 nan 8.370 nan 0.000 0.515 93 N N -0.623 118.077 118.700 -0.001 0.000 2.400 93 N HA 0.664 5.404 4.740 0.000 0.000 0.288 93 N C -0.959 174.518 175.510 -0.055 0.000 1.024 93 N CA -0.399 52.629 53.050 -0.037 0.000 0.894 93 N CB 1.823 40.294 38.487 -0.026 0.000 1.173 93 N HN 0.644 nan 8.380 nan 0.000 0.487 94 A N 0.727 123.490 122.820 -0.095 0.000 2.572 94 A HA 0.880 5.200 4.320 0.000 0.000 0.295 94 A C -1.418 176.105 177.584 -0.101 0.000 1.072 94 A CA -0.635 51.351 52.037 -0.086 0.000 0.691 94 A CB 1.669 20.622 19.000 -0.080 0.000 1.291 94 A HN 0.672 nan 8.150 nan 0.000 0.404 95 A N 0.216 122.987 122.820 -0.083 0.000 2.515 95 A HA 0.797 5.117 4.320 0.000 0.000 0.296 95 A C -1.363 176.171 177.584 -0.084 0.000 1.094 95 A CA -0.537 51.446 52.037 -0.091 0.000 0.718 95 A CB 1.559 20.508 19.000 -0.086 0.000 1.307 95 A HN 1.506 nan 8.150 nan 0.000 0.408 96 V N 2.261 122.115 119.914 -0.100 0.000 2.409 96 V HA 0.317 4.437 4.120 0.000 0.000 0.291 96 V C -0.040 175.990 176.094 -0.106 0.000 1.020 96 V CA -0.302 61.943 62.300 -0.091 0.000 0.848 96 V CB 1.297 33.068 31.823 -0.087 0.000 0.990 96 V HN 0.746 nan 8.190 nan 0.000 0.430 97 I N 4.731 125.251 120.570 -0.082 0.000 2.710 97 I HA 0.148 4.318 4.170 0.000 0.000 0.286 97 I C 0.065 176.126 176.117 -0.095 0.000 1.181 97 I CA 0.663 61.913 61.300 -0.083 0.000 1.430 97 I CB 0.743 38.708 38.000 -0.059 0.000 1.367 97 I HN 0.312 nan 8.210 nan 0.000 0.577 98 V N 5.299 125.146 119.914 -0.111 0.000 3.040 98 V HA 0.327 4.447 4.120 0.000 0.000 0.312 98 V C -0.587 175.454 176.094 -0.088 0.000 1.115 98 V CA -0.520 61.710 62.300 -0.118 0.000 0.998 98 V CB 2.476 34.181 31.823 -0.196 0.000 1.042 98 V HN 0.959 nan 8.190 nan 0.000 0.433 99 D N 0.815 121.174 120.400 -0.069 0.000 2.560 99 D HA 0.271 4.911 4.640 0.000 0.000 0.277 99 D C 0.848 177.120 176.300 -0.046 0.000 1.194 99 D CA -0.203 53.768 54.000 -0.048 0.000 1.092 99 D CB 0.469 41.249 40.800 -0.032 0.000 1.169 99 D HN 0.483 nan 8.370 nan 0.000 0.607 100 E N -0.861 119.322 120.200 -0.028 0.000 2.118 100 E HA -0.144 4.206 4.350 0.000 0.000 0.195 100 E C 1.102 177.691 176.600 -0.018 0.000 0.992 100 E CA 0.979 57.367 56.400 -0.021 0.000 0.804 100 E CB -0.229 29.466 29.700 -0.009 0.000 0.741 100 E HN 0.375 nan 8.360 nan 0.000 0.458 101 N N 0.684 119.376 118.700 -0.013 0.000 2.398 101 N HA -0.040 4.700 4.740 0.000 0.000 0.188 101 N C -0.401 175.110 175.510 0.003 0.000 1.122 101 N CA 0.394 53.443 53.050 -0.001 0.000 0.866 101 N CB 0.420 38.909 38.487 0.002 0.000 0.970 101 N HN 0.224 nan 8.380 nan 0.000 0.462 102 E N -0.078 120.107 120.200 -0.025 0.000 3.181 102 E HA -0.127 4.223 4.350 0.000 0.000 0.293 102 E C -1.188 175.394 176.600 -0.029 0.000 0.936 102 E CA 0.424 56.797 56.400 -0.045 0.000 0.975 102 E CB -1.322 28.400 29.700 0.037 0.000 1.496 102 E HN 0.360 nan 8.360 nan 0.000 0.429 103 D N 1.631 122.016 120.400 -0.025 0.000 2.210 103 D HA 0.196 4.836 4.640 0.000 0.000 0.249 103 D C -2.067 174.211 176.300 -0.037 0.000 1.078 103 D CA -1.584 52.406 54.000 -0.016 0.000 0.875 103 D CB 0.998 41.793 40.800 -0.008 0.000 1.175 103 D HN -0.079 nan 8.370 nan 0.000 0.440 104 P HA -0.024 nan 4.420 nan 0.000 0.265 104 P C 0.629 177.907 177.300 -0.036 0.000 1.193 104 P CA -0.071 63.002 63.100 -0.045 0.000 0.765 104 P CB 1.168 32.848 31.700 -0.033 0.000 0.823 105 R N 2.578 123.053 120.500 -0.041 0.000 2.189 105 R HA -0.010 4.330 4.340 0.000 0.000 0.223 105 R C 1.141 177.426 176.300 -0.025 0.000 1.092 105 R CA 1.114 57.195 56.100 -0.032 0.000 0.989 105 R CB -0.276 30.003 30.300 -0.035 0.000 0.876 105 R HN 0.635 nan 8.270 nan 0.000 0.457 106 G N -1.622 107.162 108.800 -0.025 0.000 2.568 106 G HA2 0.203 4.163 3.960 0.000 0.000 0.293 106 G HA3 0.203 4.163 3.960 0.000 0.000 0.293 106 G C 0.101 174.992 174.900 -0.015 0.000 1.347 106 G CA -0.283 44.805 45.100 -0.019 0.000 1.039 106 G HN 0.111 nan 8.290 nan 0.000 0.523 107 T N -0.330 114.217 114.554 -0.011 0.000 3.000 107 T HA 0.252 4.602 4.350 0.000 0.000 0.248 107 T C 0.302 174.999 174.700 -0.006 0.000 1.034 107 T CA 0.520 62.615 62.100 -0.007 0.000 1.060 107 T CB 0.169 69.034 68.868 -0.006 0.000 0.983 107 T HN 0.510 nan 8.240 nan 0.000 0.482 108 E N 0.926 121.121 120.200 -0.007 0.000 2.292 108 E HA 0.513 4.863 4.350 0.000 0.000 0.272 108 E C -1.397 175.199 176.600 -0.007 0.000 0.881 108 E CA -0.540 55.857 56.400 -0.004 0.000 0.754 108 E CB 2.401 32.100 29.700 -0.003 0.000 1.201 108 E HN 0.132 nan 8.360 nan 0.000 0.425 109 L N 2.743 123.963 121.223 -0.004 0.000 2.275 109 L HA 0.435 4.775 4.340 0.000 0.000 0.288 109 L C -0.115 176.754 176.870 -0.001 0.000 1.046 109 L CA -0.753 54.083 54.840 -0.006 0.000 0.805 109 L CB 0.822 42.878 42.059 -0.004 0.000 1.193 109 L HN 0.323 nan 8.230 nan 0.000 0.426 110 K N 2.543 122.941 120.400 -0.004 0.000 2.201 110 K HA 0.633 4.953 4.320 0.000 0.000 0.278 110 K C 0.346 176.951 176.600 0.008 0.000 1.027 110 K CA -0.292 55.996 56.287 0.002 0.000 0.909 110 K CB 1.606 34.105 32.500 -0.001 0.000 1.062 110 K HN 0.818 nan 8.250 nan 0.000 0.465 111 G N 3.477 112.289 108.800 0.019 0.000 2.814 111 G HA2 -0.176 3.784 3.960 0.000 0.000 0.677 111 G HA3 -0.176 3.784 3.960 0.000 0.000 0.677 111 G C -2.630 172.298 174.900 0.046 0.000 1.429 111 G CA -1.135 43.986 45.100 0.035 0.000 0.868 111 G HN 0.457 nan 8.290 nan 0.000 0.553 112 P HA 0.583 nan 4.420 nan 0.000 0.274 112 P C 0.034 177.400 177.300 0.110 0.000 1.260 112 P CA -0.075 63.093 63.100 0.114 0.000 0.793 112 P CB 0.777 32.580 31.700 0.171 0.000 1.048 113 I N -1.041 119.607 120.570 0.130 0.000 2.827 113 I HA 0.370 4.540 4.170 0.000 0.000 0.298 113 I C -0.150 176.060 176.117 0.155 0.000 1.235 113 I CA -1.396 59.948 61.300 0.074 0.000 1.021 113 I CB 2.253 40.275 38.000 0.036 0.000 1.259 113 I HN 0.311 nan 8.210 nan 0.000 0.427 114 A N 4.212 127.101 122.820 0.115 0.000 2.409 114 A HA 0.292 4.612 4.320 0.000 0.000 0.262 114 A C 1.345 179.002 177.584 0.122 0.000 1.113 114 A CA -0.303 51.867 52.037 0.222 0.000 0.790 114 A CB 0.254 19.376 19.000 0.204 0.000 1.046 114 A HN 0.969 nan 8.150 nan 0.000 0.496 115 R N 1.596 122.165 120.500 0.114 0.000 2.117 115 R HA -0.216 4.124 4.340 0.000 0.000 0.243 115 R C 0.766 177.094 176.300 0.047 0.000 1.143 115 R CA 2.135 58.276 56.100 0.067 0.000 0.968 115 R CB -0.364 29.968 30.300 0.054 0.000 0.863 115 R HN 0.674 nan 8.270 nan 0.000 0.444 116 E N 0.849 121.081 120.200 0.053 0.000 2.204 116 E HA -0.090 4.260 4.350 0.000 0.000 0.195 116 E C 1.902 178.506 176.600 0.007 0.000 0.990 116 E CA 1.305 57.721 56.400 0.026 0.000 0.821 116 E CB 0.028 29.750 29.700 0.037 0.000 0.750 116 E HN 0.222 nan 8.360 nan 0.000 0.477 117 V N 0.497 120.434 119.914 0.039 0.000 2.759 117 V HA -0.211 3.909 4.120 0.000 0.000 0.256 117 V C 2.125 178.239 176.094 0.034 0.000 1.080 117 V CA 1.439 63.780 62.300 0.069 0.000 1.101 117 V CB -0.773 31.124 31.823 0.123 0.000 0.698 117 V HN 0.328 nan 8.190 nan 0.000 0.477 118 A N -0.440 122.392 122.820 0.020 0.000 1.858 118 A HA -0.272 4.048 4.320 0.000 0.000 0.216 118 A C 2.120 179.672 177.584 -0.054 0.000 1.190 118 A CA 1.606 53.647 52.037 0.005 0.000 0.617 118 A CB -0.554 18.453 19.000 0.013 0.000 0.827 118 A HN 0.544 nan 8.150 nan 0.000 0.443 119 Q N -1.278 118.481 119.800 -0.069 0.000 2.576 119 Q HA -0.091 4.249 4.340 0.000 0.000 0.218 119 Q C 1.807 177.690 176.000 -0.194 0.000 0.983 119 Q CA 0.780 56.524 55.803 -0.099 0.000 0.920 119 Q CB -0.031 28.663 28.738 -0.073 0.000 0.973 119 Q HN 0.588 nan 8.270 nan 0.000 0.528 120 R N -1.714 118.590 120.500 -0.327 0.000 2.428 120 R HA 0.158 4.498 4.340 0.000 0.000 0.193 120 R C -0.346 175.460 176.300 -0.823 0.000 0.852 120 R CA 0.119 55.804 56.100 -0.692 0.000 1.055 120 R CB 0.905 30.531 30.300 -1.124 0.000 1.343 120 R HN 0.014 nan 8.270 nan 0.000 0.655 121 F N 0.257 120.197 119.950 -0.017 0.000 2.451 121 F HA 0.338 4.865 4.527 -0.000 0.000 0.367 121 F C 1.232 177.023 175.800 -0.015 0.000 1.100 121 F CA -0.839 57.148 58.000 -0.021 0.000 1.171 121 F CB 1.533 40.516 39.000 -0.028 0.000 1.405 121 F HN 0.091 nan 8.300 nan 0.000 0.482 122 G N 1.187 110.039 108.800 0.088 0.000 2.545 122 G HA2 -0.332 3.628 3.960 0.000 0.000 0.217 122 G HA3 -0.332 3.628 3.960 0.000 0.000 0.217 122 G C 1.838 176.777 174.900 0.065 0.000 1.218 122 G CA 1.282 46.415 45.100 0.055 0.000 0.787 122 G HN 0.575 nan 8.290 nan 0.000 0.571 123 S N 0.146 115.887 115.700 0.067 0.000 2.420 123 S HA -0.119 4.351 4.470 0.000 0.000 0.237 123 S C 2.241 176.869 174.600 0.046 0.000 1.023 123 S CA 1.592 59.820 58.200 0.047 0.000 0.991 123 S CB -0.447 62.775 63.200 0.036 0.000 0.792 123 S HN 0.132 nan 8.310 nan 0.000 0.488 124 V N 2.126 122.085 119.914 0.075 0.000 2.379 124 V HA -0.025 4.095 4.120 0.000 0.000 0.245 124 V C 3.116 179.242 176.094 0.053 0.000 1.044 124 V CA 1.497 63.830 62.300 0.055 0.000 1.036 124 V CB -1.423 30.444 31.823 0.074 0.000 0.664 124 V HN 0.673 nan 8.190 nan 0.000 0.453 125 A N 0.836 123.699 122.820 0.071 0.000 1.873 125 A HA -0.159 4.161 4.320 0.000 0.000 0.215 125 A C 2.307 179.912 177.584 0.035 0.000 1.186 125 A CA 1.837 53.906 52.037 0.053 0.000 0.616 125 A CB -0.795 18.235 19.000 0.051 0.000 0.823 125 A HN 0.675 nan 8.150 nan 0.000 0.442 126 S N -0.820 114.899 115.700 0.032 0.000 2.805 126 S HA 0.397 4.867 4.470 0.000 0.000 0.230 126 S C 0.909 175.521 174.600 0.019 0.000 0.968 126 S CA 0.700 58.914 58.200 0.023 0.000 0.976 126 S CB -0.202 63.010 63.200 0.020 0.000 0.787 126 S HN 0.992 nan 8.310 nan 0.000 0.533 127 A N -0.305 122.526 122.820 0.019 0.000 2.600 127 A HA 0.788 5.108 4.320 0.000 0.000 0.252 127 A C 0.831 178.423 177.584 0.013 0.000 1.200 127 A CA 0.135 52.180 52.037 0.013 0.000 0.981 127 A CB 0.000 19.006 19.000 0.009 0.000 1.207 127 A HN 0.734 nan 8.150 nan 0.000 0.577 128 A N -0.221 122.610 122.820 0.019 0.000 2.371 128 A HA 0.533 4.853 4.320 0.000 0.000 0.257 128 A C 1.160 178.756 177.584 0.020 0.000 1.089 128 A CA 0.650 52.700 52.037 0.021 0.000 0.794 128 A CB 0.208 19.226 19.000 0.030 0.000 1.029 128 A HN 0.223 nan 8.150 nan 0.000 0.488 129 T N 1.443 116.010 114.554 0.021 0.000 2.925 129 T HA 0.186 4.536 4.350 0.000 0.000 0.245 129 T C 0.578 175.293 174.700 0.025 0.000 1.025 129 T CA 1.016 63.128 62.100 0.020 0.000 1.149 129 T CB -0.132 68.748 68.868 0.018 0.000 0.866 129 T HN 0.623 nan 8.240 nan 0.000 0.437 130 M N 1.059 120.679 119.600 0.033 0.000 2.393 130 M HA 0.525 5.005 4.480 0.000 0.000 0.316 130 M C -1.397 174.936 176.300 0.055 0.000 1.087 130 M CA -0.388 54.937 55.300 0.041 0.000 0.937 130 M CB 2.824 35.451 32.600 0.045 0.000 1.668 130 M HN 0.009 nan 8.290 nan 0.000 0.438 131 I N 3.291 123.893 120.570 0.053 0.000 2.493 131 I HA 0.373 4.543 4.170 0.000 0.000 0.279 131 I C -0.409 175.748 176.117 0.067 0.000 1.045 131 I CA -0.724 60.615 61.300 0.066 0.000 1.106 131 I CB 1.425 39.455 38.000 0.050 0.000 1.216 131 I HN 0.419 nan 8.210 nan 0.000 0.459 132 V N 0.000 119.972 119.914 0.097 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.340 62.300 0.066 0.000 1.235 132 V CB 0.000 31.851 31.823 0.046 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556