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 3bbo_1_M DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTHLNV ADNSGARELM CIRIIGASNR RYARIGDVIV AVIKEAIPNT DATA SEQUENCE PLERSEVIRA VVVRTCKELK RDNGMIIRYD DNAAVIIDQE GNPKGTRIFG DATA SEQUENCE AIARELRQKF AKIVSLAPEV L 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 0.000 176.385 176.300 0.142 0.000 1.140 1 M CA 0.000 55.438 55.300 0.230 0.000 0.988 1 M CB 0.000 32.782 32.600 0.303 0.000 1.302 2 I N 3.033 123.660 120.570 0.094 0.000 2.243 2 I HA 0.170 4.340 4.170 0.000 0.000 0.289 2 I C 1.062 177.154 176.117 -0.042 0.000 1.140 2 I CA 0.104 61.413 61.300 0.016 0.000 1.289 2 I CB -0.072 37.943 38.000 0.025 0.000 1.498 2 I HN 0.642 nan 8.210 nan 0.000 0.561 3 Q N 7.153 126.880 119.800 -0.123 0.000 2.526 3 Q HA 0.430 4.770 4.340 0.000 0.000 0.207 3 Q C -2.311 173.605 176.000 -0.140 0.000 1.078 3 Q CA -1.465 54.203 55.803 -0.225 0.000 1.041 3 Q CB -0.346 28.173 28.738 -0.365 0.000 1.228 3 Q HN 0.254 nan 8.270 nan 0.000 0.603 4 P HA -0.179 nan 4.420 nan 0.000 0.269 4 P C -0.919 176.334 177.300 -0.078 0.000 1.217 4 P CA 0.514 63.563 63.100 -0.086 0.000 0.783 4 P CB 0.168 31.820 31.700 -0.079 0.000 0.898 5 Q N -0.628 119.139 119.800 -0.054 0.000 2.383 5 Q HA -0.168 4.172 4.340 0.000 0.000 0.359 5 Q C -1.027 174.931 176.000 -0.069 0.000 1.291 5 Q CA 0.641 56.417 55.803 -0.045 0.000 1.076 5 Q CB -2.705 26.012 28.738 -0.034 0.000 1.193 5 Q HN 0.642 nan 8.270 nan 0.000 0.302 6 T N -0.792 113.714 114.554 -0.080 0.000 2.900 6 T HA 0.588 4.938 4.350 0.000 0.000 0.303 6 T C -0.540 174.092 174.700 -0.113 0.000 1.142 6 T CA -0.575 61.426 62.100 -0.165 0.000 1.007 6 T CB 1.166 69.923 68.868 -0.185 0.000 1.156 6 T HN 0.637 nan 8.240 nan 0.000 0.490 7 H N 2.305 121.380 119.070 0.009 0.000 2.668 7 H HA 0.631 5.187 4.556 0.000 0.000 0.303 7 H C -0.747 174.590 175.328 0.015 0.000 1.074 7 H CA -1.688 54.366 56.048 0.010 0.000 1.406 7 H CB 0.335 30.102 29.762 0.009 0.000 1.442 7 H HN 0.394 nan 8.280 nan 0.000 0.482 8 L N 4.686 126.002 121.223 0.154 0.000 2.401 8 L HA 0.183 4.523 4.340 0.000 0.000 0.263 8 L C -0.254 176.669 176.870 0.089 0.000 1.004 8 L CA -0.627 54.281 54.840 0.113 0.000 0.881 8 L CB 0.653 42.749 42.059 0.061 0.000 1.219 8 L HN 0.887 nan 8.230 nan 0.000 0.441 9 N N 2.839 121.591 118.700 0.086 0.000 2.429 9 N HA 0.021 4.762 4.740 0.000 0.000 0.271 9 N C 0.237 175.774 175.510 0.046 0.000 1.272 9 N CA -0.255 52.824 53.050 0.049 0.000 0.921 9 N CB 1.109 39.613 38.487 0.027 0.000 1.128 9 N HN 0.359 nan 8.380 nan 0.000 0.481 10 V N -0.266 119.674 119.914 0.045 0.000 3.061 10 V HA 0.266 4.386 4.120 0.000 0.000 0.306 10 V C 0.883 177.024 176.094 0.078 0.000 1.118 10 V CA -0.189 62.141 62.300 0.049 0.000 1.231 10 V CB 0.025 31.875 31.823 0.045 0.000 0.956 10 V HN 0.822 nan 8.190 nan 0.000 0.499 11 A N 3.059 125.925 122.820 0.076 0.000 3.113 11 A HA 0.684 5.004 4.320 0.000 0.000 0.307 11 A C -0.102 177.524 177.584 0.070 0.000 1.025 11 A CA 0.118 52.231 52.037 0.127 0.000 1.012 11 A CB -0.862 18.174 19.000 0.059 0.000 1.085 11 A HN 1.284 nan 8.150 nan 0.000 0.519 12 D N -1.741 118.731 120.400 0.119 0.000 3.145 12 D HA 0.214 4.854 4.640 0.000 0.000 0.345 12 D C -0.322 176.042 176.300 0.108 0.000 1.391 12 D CA -0.004 53.977 54.000 -0.031 0.000 0.930 12 D CB -0.053 40.699 40.800 -0.080 0.000 1.451 12 D HN 0.017 nan 8.370 nan 0.000 0.555 13 N N -1.550 117.168 118.700 0.030 0.000 2.351 13 N HA 0.227 4.967 4.740 0.000 0.000 0.254 13 N C -0.085 175.439 175.510 0.024 0.000 1.241 13 N CA -0.444 52.647 53.050 0.068 0.000 0.883 13 N CB 0.923 39.451 38.487 0.068 0.000 1.202 13 N HN 0.164 nan 8.380 nan 0.000 0.512 14 S N -0.558 115.147 115.700 0.008 0.000 2.440 14 S HA 0.106 4.576 4.470 0.000 0.000 0.238 14 S C 1.644 176.247 174.600 0.005 0.000 1.010 14 S CA 1.260 59.457 58.200 -0.005 0.000 0.972 14 S CB -0.269 62.922 63.200 -0.014 0.000 0.774 14 S HN 0.837 nan 8.310 nan 0.000 0.501 15 G N 0.355 109.165 108.800 0.017 0.000 2.481 15 G HA2 -0.052 3.908 3.960 0.000 0.000 0.200 15 G HA3 -0.052 3.908 3.960 0.000 0.000 0.200 15 G C 0.229 175.139 174.900 0.016 0.000 1.012 15 G CA -0.148 44.962 45.100 0.016 0.000 0.676 15 G HN 0.788 nan 8.290 nan 0.000 0.488 16 A N 0.031 122.861 122.820 0.016 0.000 2.310 16 A HA 0.778 5.099 4.320 0.000 0.000 0.260 16 A C 1.399 178.996 177.584 0.022 0.000 1.112 16 A CA 0.935 52.981 52.037 0.016 0.000 0.804 16 A CB 0.411 19.420 19.000 0.014 0.000 1.081 16 A HN 0.298 nan 8.150 nan 0.000 0.499 17 R N -0.660 119.852 120.500 0.019 0.000 2.551 17 R HA 0.158 4.498 4.340 0.000 0.000 0.202 17 R C -0.669 175.643 176.300 0.020 0.000 0.861 17 R CA 1.124 57.234 56.100 0.017 0.000 1.018 17 R CB 0.295 30.598 30.300 0.006 0.000 1.435 17 R HN 0.937 nan 8.270 nan 0.000 0.659 18 E N 2.185 122.399 120.200 0.023 0.000 2.454 18 E HA 0.197 4.547 4.350 0.000 0.000 0.315 18 E C -0.405 176.221 176.600 0.043 0.000 0.907 18 E CA -0.572 55.851 56.400 0.037 0.000 0.797 18 E CB 0.941 30.658 29.700 0.029 0.000 1.396 18 E HN -0.097 nan 8.360 nan 0.000 0.389 19 L N 0.442 121.692 121.223 0.044 0.000 2.416 19 L HA 0.660 5.000 4.340 0.000 0.000 0.262 19 L C -0.160 176.737 176.870 0.044 0.000 1.093 19 L CA -1.094 53.768 54.840 0.036 0.000 0.801 19 L CB 0.712 42.785 42.059 0.024 0.000 1.191 19 L HN 0.863 nan 8.230 nan 0.000 0.459 20 M N 1.842 121.459 119.600 0.030 0.000 2.167 20 M HA 0.324 4.804 4.480 0.000 0.000 0.333 20 M C -0.153 176.149 176.300 0.002 0.000 1.030 20 M CA -0.372 54.940 55.300 0.020 0.000 0.963 20 M CB 1.407 34.020 32.600 0.021 0.000 1.589 20 M HN 0.953 nan 8.290 nan 0.000 0.431 21 C N 5.092 124.385 119.300 -0.012 0.000 2.745 21 C HA 0.087 4.547 4.460 0.000 0.000 0.402 21 C C 1.243 176.223 174.990 -0.018 0.000 1.261 21 C CA 0.314 59.322 59.018 -0.018 0.000 1.908 21 C CB -0.453 27.265 27.740 -0.035 0.000 2.707 21 C HN 1.006 nan 8.230 nan 0.000 0.672 22 I N 1.213 121.773 120.570 -0.016 0.000 4.881 22 I HA 0.316 4.487 4.170 0.000 0.000 0.319 22 I C 0.319 176.426 176.117 -0.017 0.000 1.205 22 I CA -0.001 61.290 61.300 -0.015 0.000 1.368 22 I CB -0.086 37.910 38.000 -0.007 0.000 1.484 22 I HN 0.534 nan 8.210 nan 0.000 0.486 23 R N 1.804 122.296 120.500 -0.014 0.000 2.633 23 R HA 0.435 4.775 4.340 0.000 0.000 0.255 23 R C -2.094 174.202 176.300 -0.006 0.000 1.106 23 R CA -0.425 55.667 56.100 -0.013 0.000 0.959 23 R CB 1.774 32.070 30.300 -0.007 0.000 1.259 23 R HN 0.024 nan 8.270 nan 0.000 0.453 24 I N 5.137 125.702 120.570 -0.008 0.000 2.312 24 I HA 0.243 4.413 4.170 0.000 0.000 0.291 24 I C 0.847 176.971 176.117 0.013 0.000 1.031 24 I CA -0.860 60.443 61.300 0.005 0.000 1.293 24 I CB 1.051 39.053 38.000 0.004 0.000 1.403 24 I HN 0.424 nan 8.210 nan 0.000 0.484 25 I N 5.899 126.481 120.570 0.020 0.000 2.519 25 I HA 0.587 4.757 4.170 0.000 0.000 0.287 25 I C 0.670 176.801 176.117 0.024 0.000 1.047 25 I CA 0.765 62.078 61.300 0.022 0.000 1.381 25 I CB 1.028 39.044 38.000 0.028 0.000 1.417 25 I HN 0.771 nan 8.210 nan 0.000 0.540 26 G N 4.894 113.705 108.800 0.019 0.000 4.329 26 G HA2 0.482 4.442 3.960 0.000 0.000 0.132 26 G HA3 0.482 4.442 3.960 0.000 0.000 0.132 26 G C -0.348 174.560 174.900 0.013 0.000 1.654 26 G CA 0.546 45.656 45.100 0.017 0.000 0.966 26 G HN 1.019 nan 8.290 nan 0.000 0.310 27 A N -0.192 122.637 122.820 0.014 0.000 3.423 27 A HA 0.808 5.128 4.320 0.000 0.000 0.226 27 A C 1.997 179.588 177.584 0.011 0.000 1.055 27 A CA 1.458 53.502 52.037 0.011 0.000 0.786 27 A CB -0.011 18.996 19.000 0.011 0.000 1.400 27 A HN 1.415 nan 8.150 nan 0.000 0.673 28 S N 0.792 116.498 115.700 0.010 0.000 2.351 28 S HA -0.131 4.340 4.470 0.000 0.000 0.220 28 S C 0.510 175.115 174.600 0.009 0.000 1.035 28 S CA 1.459 59.664 58.200 0.008 0.000 1.031 28 S CB -0.695 62.510 63.200 0.008 0.000 0.928 28 S HN 1.141 nan 8.310 nan 0.000 0.433 29 N N 0.711 119.418 118.700 0.012 0.000 2.480 29 N HA 0.310 5.051 4.740 0.000 0.000 0.289 29 N C -1.735 173.786 175.510 0.020 0.000 1.073 29 N CA -0.700 52.357 53.050 0.012 0.000 0.885 29 N CB 1.317 39.811 38.487 0.012 0.000 1.421 29 N HN 0.072 nan 8.380 nan 0.000 0.503 30 R N 2.076 122.586 120.500 0.017 0.000 2.255 30 R HA 0.351 4.692 4.340 0.000 0.000 0.326 30 R C 1.017 177.329 176.300 0.021 0.000 0.986 30 R CA -0.396 55.720 56.100 0.028 0.000 0.847 30 R CB 1.801 32.115 30.300 0.023 0.000 1.111 30 R HN 0.686 nan 8.270 nan 0.000 0.452 31 R N 1.608 122.148 120.500 0.068 0.000 2.048 31 R HA 0.072 4.412 4.340 0.000 0.000 0.224 31 R C 0.150 176.413 176.300 -0.062 0.000 1.163 31 R CA 1.286 57.419 56.100 0.056 0.000 0.956 31 R CB 0.039 30.497 30.300 0.263 0.000 0.849 31 R HN 0.353 nan 8.270 nan 0.000 0.435 32 Y N -0.963 119.336 120.300 -0.001 0.000 2.587 32 Y HA 0.604 5.154 4.550 0.001 0.000 0.337 32 Y C -0.447 175.455 175.900 0.003 0.000 1.065 32 Y CA -1.567 56.532 58.100 -0.000 0.000 1.126 32 Y CB 1.769 40.229 38.460 -0.001 0.000 1.279 32 Y HN 0.049 nan 8.280 nan 0.000 0.489 33 A N 2.298 125.213 122.820 0.159 0.000 2.410 33 A HA 0.648 4.968 4.320 0.000 0.000 0.289 33 A C -0.462 177.180 177.584 0.096 0.000 1.200 33 A CA -0.859 51.236 52.037 0.097 0.000 0.751 33 A CB 0.486 19.520 19.000 0.056 0.000 1.161 33 A HN 0.834 nan 8.150 nan 0.000 0.459 34 R N 1.437 121.987 120.500 0.083 0.000 2.574 34 R HA 0.365 4.705 4.340 0.000 0.000 0.266 34 R C 0.334 176.674 176.300 0.067 0.000 1.157 34 R CA -0.809 55.332 56.100 0.068 0.000 1.187 34 R CB 0.628 30.955 30.300 0.044 0.000 1.179 34 R HN 0.646 nan 8.270 nan 0.000 0.600 35 I N 1.531 122.142 120.570 0.070 0.000 2.598 35 I HA 0.030 4.200 4.170 0.000 0.000 0.284 35 I C 0.698 176.856 176.117 0.068 0.000 1.140 35 I CA 1.609 62.959 61.300 0.084 0.000 1.420 35 I CB 0.210 38.274 38.000 0.106 0.000 1.387 35 I HN 0.931 nan 8.210 nan 0.000 0.553 36 G N 6.044 114.890 108.800 0.078 0.000 2.143 36 G HA2 -0.146 3.814 3.960 0.000 0.000 0.175 36 G HA3 -0.146 3.814 3.960 0.000 0.000 0.175 36 G C -0.365 174.561 174.900 0.043 0.000 1.004 36 G CA -0.289 44.843 45.100 0.054 0.000 0.671 36 G HN 0.641 nan 8.290 nan 0.000 0.512 37 D N 0.205 120.647 120.400 0.070 0.000 2.649 37 D HA 0.495 5.135 4.640 0.000 0.000 0.249 37 D C 0.453 176.810 176.300 0.094 0.000 1.112 37 D CA -0.401 53.638 54.000 0.065 0.000 0.850 37 D CB 2.548 43.379 40.800 0.051 0.000 1.399 37 D HN 0.075 nan 8.370 nan 0.000 0.503 38 V N 2.372 122.350 119.914 0.106 0.000 2.811 38 V HA 0.299 4.419 4.120 0.000 0.000 0.302 38 V C 0.632 176.767 176.094 0.068 0.000 1.063 38 V CA -0.095 62.273 62.300 0.114 0.000 1.088 38 V CB 0.664 32.565 31.823 0.131 0.000 0.982 38 V HN 0.431 nan 8.190 nan 0.000 0.485 39 I N 1.216 121.818 120.570 0.054 0.000 2.644 39 I HA 0.588 4.759 4.170 0.000 0.000 0.291 39 I C -0.892 175.239 176.117 0.023 0.000 1.180 39 I CA -0.955 60.365 61.300 0.033 0.000 1.040 39 I CB 2.128 40.144 38.000 0.028 0.000 1.255 39 I HN 0.199 nan 8.210 nan 0.000 0.422 40 V N 5.181 125.104 119.914 0.016 0.000 2.368 40 V HA 0.769 4.889 4.120 0.000 0.000 0.266 40 V C 0.677 176.774 176.094 0.005 0.000 1.045 40 V CA 0.131 62.437 62.300 0.010 0.000 0.899 40 V CB 0.395 32.223 31.823 0.009 0.000 1.006 40 V HN 0.941 nan 8.190 nan 0.000 0.470 41 A N 4.705 127.528 122.820 0.005 0.000 2.485 41 A HA 0.924 5.245 4.320 0.000 0.000 0.292 41 A C -0.959 176.628 177.584 0.005 0.000 1.147 41 A CA -0.675 51.365 52.037 0.004 0.000 0.750 41 A CB 2.232 21.236 19.000 0.007 0.000 1.331 41 A HN 0.755 nan 8.150 nan 0.000 0.419 42 V N 0.938 120.855 119.914 0.006 0.000 2.628 42 V HA 0.643 4.763 4.120 0.000 0.000 0.306 42 V C -0.723 175.378 176.094 0.011 0.000 1.045 42 V CA -0.722 61.582 62.300 0.006 0.000 0.905 42 V CB 1.455 33.281 31.823 0.005 0.000 0.997 42 V HN 0.956 nan 8.190 nan 0.000 0.436 43 I N 6.715 127.291 120.570 0.010 0.000 2.575 43 I HA 0.399 4.569 4.170 0.000 0.000 0.285 43 I C 0.901 177.026 176.117 0.012 0.000 1.085 43 I CA 0.523 61.830 61.300 0.013 0.000 1.403 43 I CB 1.199 39.205 38.000 0.010 0.000 1.409 43 I HN 0.669 nan 8.210 nan 0.000 0.557 44 K N 4.994 125.403 120.400 0.016 0.000 2.306 44 K HA 0.268 4.588 4.320 0.000 0.000 0.200 44 K C -0.306 176.300 176.600 0.009 0.000 1.083 44 K CA 0.733 57.029 56.287 0.014 0.000 0.959 44 K CB 0.162 32.674 32.500 0.019 0.000 0.994 44 K HN 0.620 nan 8.250 nan 0.000 0.492 45 E N 0.337 120.542 120.200 0.009 0.000 2.218 45 E HA 0.587 4.937 4.350 0.000 0.000 0.263 45 E C -1.362 175.241 176.600 0.006 0.000 0.879 45 E CA -0.580 55.823 56.400 0.005 0.000 0.762 45 E CB 2.227 31.928 29.700 0.001 0.000 1.166 45 E HN 0.127 nan 8.360 nan 0.000 0.415 46 A N 3.123 125.945 122.820 0.004 0.000 2.556 46 A HA 0.581 4.901 4.320 0.000 0.000 0.294 46 A C -0.863 176.723 177.584 0.004 0.000 1.091 46 A CA -0.757 51.284 52.037 0.006 0.000 0.704 46 A CB 0.964 19.967 19.000 0.006 0.000 1.300 46 A HN 0.484 nan 8.150 nan 0.000 0.406 47 I N 1.619 122.192 120.570 0.005 0.000 2.588 47 I HA 0.139 4.310 4.170 0.000 0.000 0.283 47 I C -1.431 174.688 176.117 0.003 0.000 1.119 47 I CA -1.386 59.916 61.300 0.004 0.000 1.419 47 I CB 0.376 38.380 38.000 0.007 0.000 1.394 47 I HN 0.437 nan 8.210 nan 0.000 0.562 48 P HA -0.150 nan 4.420 nan 0.000 0.208 48 P C 0.214 177.515 177.300 0.002 0.000 1.180 48 P CA 1.341 64.442 63.100 0.001 0.000 0.935 48 P CB 0.073 31.773 31.700 -0.000 0.000 0.785 49 N N 0.818 119.519 118.700 0.002 0.000 2.744 49 N HA 0.044 4.784 4.740 0.000 0.000 0.290 49 N C -0.070 175.442 175.510 0.004 0.000 1.206 49 N CA 0.791 53.842 53.050 0.003 0.000 1.119 49 N CB -0.742 37.747 38.487 0.003 0.000 1.449 49 N HN 0.320 nan 8.380 nan 0.000 0.514 50 T N -2.845 111.711 114.554 0.003 0.000 2.868 50 T HA 0.378 4.728 4.350 0.000 0.000 0.306 50 T C -2.010 172.691 174.700 0.001 0.000 1.224 50 T CA -1.201 60.901 62.100 0.004 0.000 1.012 50 T CB 2.661 71.533 68.868 0.006 0.000 1.221 50 T HN -0.041 nan 8.240 nan 0.000 0.499 51 P HA 0.186 nan 4.420 nan 0.000 0.233 51 P C -0.098 177.200 177.300 -0.003 0.000 1.167 51 P CA 0.285 63.383 63.100 -0.003 0.000 0.770 51 P CB 0.251 31.948 31.700 -0.006 0.000 0.837 52 L N 1.592 122.814 121.223 -0.002 0.000 2.345 52 L HA 0.279 4.619 4.340 0.000 0.000 0.274 52 L C 0.745 177.616 176.870 0.001 0.000 0.999 52 L CA -1.006 53.833 54.840 -0.002 0.000 0.849 52 L CB 1.533 43.591 42.059 -0.002 0.000 1.220 52 L HN -0.071 nan 8.230 nan 0.000 0.422 53 E N 4.302 124.502 120.200 0.000 0.000 2.342 53 E HA 0.224 4.574 4.350 0.000 0.000 0.257 53 E C -0.248 176.353 176.600 0.002 0.000 1.150 53 E CA -0.785 55.616 56.400 0.001 0.000 0.926 53 E CB 0.720 30.420 29.700 0.000 0.000 1.074 53 E HN 0.559 nan 8.360 nan 0.000 0.449 54 R N -0.103 120.398 120.500 0.002 0.000 2.738 54 R HA 0.156 4.496 4.340 0.000 0.000 0.268 54 R C -0.050 176.252 176.300 0.003 0.000 1.062 54 R CA 0.117 56.219 56.100 0.003 0.000 1.158 54 R CB 0.101 30.403 30.300 0.003 0.000 1.046 54 R HN 0.607 nan 8.270 nan 0.000 0.493 55 S N 0.535 116.237 115.700 0.004 0.000 3.488 55 S HA -0.169 4.301 4.470 0.000 0.000 0.492 55 S C -0.912 173.689 174.600 0.002 0.000 0.779 55 S CA 1.106 59.308 58.200 0.003 0.000 1.378 55 S CB -1.138 62.064 63.200 0.003 0.000 0.924 55 S HN 0.836 nan 8.310 nan 0.000 0.719 56 E N 1.551 121.752 120.200 0.002 0.000 2.352 56 E HA 0.576 4.926 4.350 0.000 0.000 0.280 56 E C -0.994 175.606 176.600 0.001 0.000 0.930 56 E CA -1.341 55.059 56.400 0.001 0.000 0.765 56 E CB 1.546 31.246 29.700 0.000 0.000 1.219 56 E HN 0.193 nan 8.360 nan 0.000 0.434 57 V N 3.870 123.784 119.914 0.000 0.000 2.299 57 V HA 0.280 4.400 4.120 0.000 0.000 0.255 57 V C -0.398 175.696 176.094 -0.000 0.000 1.100 57 V CA -0.278 62.023 62.300 0.001 0.000 0.938 57 V CB -0.357 31.466 31.823 0.001 0.000 1.139 57 V HN 0.571 nan 8.190 nan 0.000 0.490 58 I N 4.327 124.896 120.570 -0.001 0.000 2.608 58 I HA 0.535 4.705 4.170 0.000 0.000 0.295 58 I C 0.455 176.570 176.117 -0.003 0.000 1.049 58 I CA -0.829 60.469 61.300 -0.004 0.000 1.063 58 I CB 2.289 40.284 38.000 -0.008 0.000 1.248 58 I HN 0.475 nan 8.210 nan 0.000 0.424 59 R N 2.680 123.178 120.500 -0.003 0.000 2.637 59 R HA 0.771 5.111 4.340 0.000 0.000 0.269 59 R C -0.281 176.014 176.300 -0.008 0.000 1.089 59 R CA -0.390 55.711 56.100 0.002 0.000 1.177 59 R CB 0.957 31.262 30.300 0.009 0.000 1.091 59 R HN 0.829 nan 8.270 nan 0.000 0.540 60 A N 0.450 123.272 122.820 0.002 0.000 2.586 60 A HA 0.494 4.814 4.320 0.000 0.000 0.290 60 A C -1.692 175.907 177.584 0.025 0.000 1.086 60 A CA -0.660 51.373 52.037 -0.008 0.000 0.665 60 A CB 1.680 20.678 19.000 -0.003 0.000 1.279 60 A HN 0.422 nan 8.150 nan 0.000 0.423 61 V N 0.705 120.632 119.914 0.022 0.000 2.628 61 V HA 0.638 4.758 4.120 0.000 0.000 0.306 61 V C -0.628 175.514 176.094 0.081 0.000 1.045 61 V CA -0.558 61.800 62.300 0.096 0.000 0.905 61 V CB 1.824 33.751 31.823 0.173 0.000 0.997 61 V HN 0.942 nan 8.190 nan 0.000 0.436 62 V N 7.349 127.322 119.914 0.098 0.000 2.455 62 V HA 0.157 4.277 4.120 0.000 0.000 0.273 62 V C 1.046 177.198 176.094 0.097 0.000 1.045 62 V CA 0.687 63.038 62.300 0.085 0.000 0.976 62 V CB 1.045 32.919 31.823 0.084 0.000 0.993 62 V HN 0.909 nan 8.190 nan 0.000 0.475 63 V N 2.502 122.462 119.914 0.077 0.000 3.263 63 V HA 0.411 4.531 4.120 0.000 0.000 0.248 63 V C 0.773 176.920 176.094 0.090 0.000 1.145 63 V CA 0.294 62.637 62.300 0.072 0.000 1.107 63 V CB -0.176 31.661 31.823 0.023 0.000 0.797 63 V HN 0.756 nan 8.190 nan 0.000 0.467 64 R N 0.804 121.357 120.500 0.089 0.000 2.725 64 R HA 0.701 5.041 4.340 0.000 0.000 0.277 64 R C -0.950 175.479 176.300 0.215 0.000 0.987 64 R CA 0.242 56.447 56.100 0.175 0.000 0.901 64 R CB 2.284 32.530 30.300 -0.090 0.000 1.207 64 R HN 0.499 nan 8.270 nan 0.000 0.463 65 T N -2.678 112.062 114.554 0.310 0.000 2.903 65 T HA 0.264 4.614 4.350 0.000 0.000 0.299 65 T C 0.521 175.324 174.700 0.171 0.000 1.093 65 T CA -0.794 61.415 62.100 0.182 0.000 1.002 65 T CB 1.447 70.389 68.868 0.123 0.000 1.127 65 T HN 0.657 nan 8.240 nan 0.000 0.488 66 C N 0.680 120.052 119.300 0.121 0.000 2.618 66 C HA 0.332 4.792 4.460 0.000 0.000 0.264 66 C C 1.012 176.037 174.990 0.058 0.000 1.334 66 C CA -0.059 59.018 59.018 0.099 0.000 1.731 66 C CB -1.627 26.169 27.740 0.093 0.000 1.852 66 C HN 0.860 nan 8.230 nan 0.000 0.566 67 K N 1.772 122.201 120.400 0.049 0.000 2.087 67 K HA 0.306 4.626 4.320 0.000 0.000 0.255 67 K C -0.488 176.104 176.600 -0.013 0.000 0.988 67 K CA 0.169 56.468 56.287 0.021 0.000 0.915 67 K CB 0.404 32.920 32.500 0.027 0.000 1.043 67 K HN 0.030 nan 8.250 nan 0.000 0.457 68 E N 2.398 122.583 120.200 -0.027 0.000 2.003 68 E HA 0.109 4.459 4.350 0.000 0.000 0.279 68 E C -0.608 175.963 176.600 -0.049 0.000 1.132 68 E CA -0.223 56.147 56.400 -0.049 0.000 0.888 68 E CB 0.214 29.889 29.700 -0.042 0.000 1.056 68 E HN 0.322 nan 8.360 nan 0.000 0.399 69 L N 3.752 124.938 121.223 -0.061 0.000 2.371 69 L HA 0.328 4.668 4.340 0.000 0.000 0.272 69 L C -0.234 176.607 176.870 -0.049 0.000 1.124 69 L CA -0.171 54.641 54.840 -0.046 0.000 0.816 69 L CB 0.534 42.568 42.059 -0.041 0.000 1.129 69 L HN 0.439 nan 8.230 nan 0.000 0.448 70 K N 5.157 125.535 120.400 -0.036 0.000 2.385 70 K HA 0.647 4.967 4.320 0.000 0.000 0.248 70 K C -1.065 175.520 176.600 -0.025 0.000 0.955 70 K CA -0.745 55.523 56.287 -0.033 0.000 0.816 70 K CB 2.451 34.932 32.500 -0.031 0.000 1.250 70 K HN 0.669 nan 8.250 nan 0.000 0.434 71 R N 0.067 120.554 120.500 -0.023 0.000 2.905 71 R HA 0.199 4.539 4.340 0.000 0.000 0.260 71 R C 0.690 176.980 176.300 -0.016 0.000 1.086 71 R CA -0.575 55.515 56.100 -0.017 0.000 0.978 71 R CB 1.038 31.329 30.300 -0.015 0.000 1.215 71 R HN 0.875 nan 8.270 nan 0.000 0.480 72 D N 0.213 120.605 120.400 -0.013 0.000 2.178 72 D HA -0.158 4.482 4.640 0.000 0.000 0.201 72 D C 0.290 176.583 176.300 -0.011 0.000 0.980 72 D CA 1.310 55.303 54.000 -0.012 0.000 0.842 72 D CB -0.176 40.618 40.800 -0.011 0.000 0.948 72 D HN 0.352 nan 8.370 nan 0.000 0.472 73 N N 0.395 119.089 118.700 -0.011 0.000 2.551 73 N HA 0.187 4.928 4.740 0.000 0.000 0.199 73 N C 1.293 176.796 175.510 -0.011 0.000 1.277 73 N CA 0.889 53.933 53.050 -0.010 0.000 0.870 73 N CB -0.055 38.427 38.487 -0.008 0.000 1.028 73 N HN 0.432 nan 8.380 nan 0.000 0.452 74 G N -0.174 108.618 108.800 -0.014 0.000 2.180 74 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 74 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 74 G C 0.151 175.040 174.900 -0.017 0.000 0.989 74 G CA 0.734 45.825 45.100 -0.015 0.000 0.692 74 G HN 0.364 nan 8.290 nan 0.000 0.526 75 M N 0.656 120.245 119.600 -0.019 0.000 2.314 75 M HA 0.755 5.236 4.480 0.000 0.000 0.342 75 M C -0.080 176.201 176.300 -0.032 0.000 1.171 75 M CA -1.501 53.786 55.300 -0.023 0.000 1.098 75 M CB 1.042 33.630 32.600 -0.020 0.000 1.559 75 M HN 0.142 nan 8.290 nan 0.000 0.459 76 I N 6.045 126.591 120.570 -0.040 0.000 2.474 76 I HA 0.521 4.691 4.170 0.000 0.000 0.294 76 I C -1.762 174.306 176.117 -0.082 0.000 1.005 76 I CA -0.900 60.367 61.300 -0.055 0.000 1.113 76 I CB 1.343 39.313 38.000 -0.049 0.000 1.289 76 I HN 0.873 nan 8.210 nan 0.000 0.436 77 I N 8.473 128.975 120.570 -0.114 0.000 2.582 77 I HA 0.556 4.727 4.170 0.000 0.000 0.292 77 I C -1.184 174.759 176.117 -0.289 0.000 1.066 77 I CA -0.484 60.694 61.300 -0.204 0.000 1.053 77 I CB 1.364 39.251 38.000 -0.188 0.000 1.241 77 I HN 0.775 nan 8.210 nan 0.000 0.421 78 R N 4.169 124.402 120.500 -0.444 0.000 2.733 78 R HA 0.602 4.943 4.340 0.000 0.000 0.272 78 R C -2.073 173.862 176.300 -0.608 0.000 1.029 78 R CA -0.808 55.041 56.100 -0.419 0.000 0.888 78 R CB 1.401 31.602 30.300 -0.165 0.000 1.251 78 R HN 0.445 nan 8.270 nan 0.000 0.464 79 Y N -1.070 119.247 120.300 0.027 0.000 2.805 79 Y HA 0.285 4.835 4.550 0.000 0.000 0.323 79 Y C 0.593 176.512 175.900 0.031 0.000 1.279 79 Y CA -1.000 57.118 58.100 0.030 0.000 1.103 79 Y CB 1.003 39.484 38.460 0.035 0.000 1.324 79 Y HN 0.837 nan 8.280 nan 0.000 0.498 80 D N -0.002 120.537 120.400 0.233 0.000 2.113 80 D HA -0.067 4.574 4.640 0.000 0.000 0.206 80 D C -0.505 175.869 176.300 0.124 0.000 0.979 80 D CA 1.293 55.372 54.000 0.132 0.000 0.862 80 D CB -0.001 40.855 40.800 0.094 0.000 1.013 80 D HN 0.574 nan 8.370 nan 0.000 0.455 81 D N 0.220 120.690 120.400 0.116 0.000 2.391 81 D HA 0.134 4.774 4.640 0.000 0.000 0.245 81 D C -0.842 175.530 176.300 0.120 0.000 1.069 81 D CA -0.745 53.323 54.000 0.114 0.000 0.831 81 D CB 0.824 41.670 40.800 0.077 0.000 1.204 81 D HN 0.224 nan 8.370 nan 0.000 0.503 82 N N 0.822 119.605 118.700 0.139 0.000 2.454 82 N HA 0.378 5.118 4.740 0.000 0.000 0.254 82 N C -0.683 174.887 175.510 0.099 0.000 1.228 82 N CA -0.504 52.619 53.050 0.122 0.000 0.900 82 N CB 1.153 39.702 38.487 0.102 0.000 1.089 82 N HN 0.622 nan 8.380 nan 0.000 0.449 83 A N 0.396 123.258 122.820 0.069 0.000 2.475 83 A HA 0.990 5.310 4.320 0.000 0.000 0.281 83 A C -1.196 176.415 177.584 0.046 0.000 1.263 83 A CA -0.338 51.729 52.037 0.050 0.000 0.776 83 A CB 1.158 20.168 19.000 0.017 0.000 1.347 83 A HN 1.206 nan 8.150 nan 0.000 0.443 84 A N -1.447 121.395 122.820 0.036 0.000 2.601 84 A HA 0.666 4.986 4.320 0.000 0.000 0.291 84 A C -1.794 175.798 177.584 0.014 0.000 1.075 84 A CA -0.298 51.757 52.037 0.031 0.000 0.671 84 A CB 0.852 19.873 19.000 0.034 0.000 1.277 84 A HN 1.616 nan 8.150 nan 0.000 0.417 85 V N 1.341 121.253 119.914 -0.003 0.000 2.638 85 V HA 0.391 4.511 4.120 0.000 0.000 0.306 85 V C -0.537 175.526 176.094 -0.052 0.000 1.052 85 V CA -0.465 61.816 62.300 -0.031 0.000 0.885 85 V CB 1.510 33.299 31.823 -0.057 0.000 0.999 85 V HN 0.737 nan 8.190 nan 0.000 0.424 86 I N 6.017 126.558 120.570 -0.049 0.000 2.752 86 I HA 0.047 4.217 4.170 0.000 0.000 0.289 86 I C 0.022 176.080 176.117 -0.099 0.000 1.197 86 I CA 1.012 62.279 61.300 -0.055 0.000 1.432 86 I CB -0.128 37.847 38.000 -0.041 0.000 1.359 86 I HN 0.266 nan 8.210 nan 0.000 0.571 87 I N 5.092 125.601 120.570 -0.101 0.000 2.545 87 I HA 0.275 4.445 4.170 0.000 0.000 0.292 87 I C -0.094 175.965 176.117 -0.096 0.000 1.040 87 I CA -0.678 60.528 61.300 -0.156 0.000 1.068 87 I CB 1.712 39.577 38.000 -0.225 0.000 1.251 87 I HN 0.527 nan 8.210 nan 0.000 0.424 88 D N 4.121 124.462 120.400 -0.099 0.000 2.313 88 D HA 0.109 4.750 4.640 0.000 0.000 0.247 88 D C 1.108 177.389 176.300 -0.031 0.000 1.094 88 D CA -0.195 53.773 54.000 -0.054 0.000 0.925 88 D CB 1.650 42.420 40.800 -0.050 0.000 1.188 88 D HN 0.640 nan 8.370 nan 0.000 0.430 89 Q N 1.622 121.416 119.800 -0.010 0.000 2.248 89 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 89 Q C 0.878 176.890 176.000 0.020 0.000 0.984 89 Q CA 1.282 57.091 55.803 0.009 0.000 0.875 89 Q CB 0.003 28.746 28.738 0.008 0.000 0.910 89 Q HN 0.425 nan 8.270 nan 0.000 0.433 90 E N 0.363 120.568 120.200 0.009 0.000 2.072 90 E HA -0.074 4.276 4.350 0.000 0.000 0.191 90 E C 1.546 178.173 176.600 0.045 0.000 0.985 90 E CA 1.385 57.797 56.400 0.020 0.000 0.801 90 E CB 0.051 29.754 29.700 0.005 0.000 0.750 90 E HN 0.686 nan 8.360 nan 0.000 0.452 91 G N 1.346 110.157 108.800 0.020 0.000 2.425 91 G HA2 -0.164 3.796 3.960 0.000 0.000 0.177 91 G HA3 -0.164 3.796 3.960 0.000 0.000 0.177 91 G C -0.033 174.771 174.900 -0.160 0.000 0.999 91 G CA -0.023 45.112 45.100 0.060 0.000 0.723 91 G HN 0.279 nan 8.290 nan 0.000 0.491 92 N N 1.303 119.922 118.700 -0.135 0.000 2.405 92 N HA 0.581 5.321 4.740 0.000 0.000 0.299 92 N C -3.070 172.325 175.510 -0.192 0.000 1.075 92 N CA -1.724 51.221 53.050 -0.175 0.000 0.884 92 N CB 2.777 41.215 38.487 -0.083 0.000 1.194 92 N HN 0.158 nan 8.380 nan 0.000 0.491 93 P HA 0.085 nan 4.420 nan 0.000 0.271 93 P C 0.293 177.528 177.300 -0.110 0.000 1.218 93 P CA -0.217 62.780 63.100 -0.170 0.000 0.780 93 P CB 1.693 33.288 31.700 -0.175 0.000 0.901 94 K N 2.055 122.403 120.400 -0.087 0.000 2.217 94 K HA 0.006 4.326 4.320 0.000 0.000 0.202 94 K C 1.243 177.809 176.600 -0.058 0.000 1.051 94 K CA 0.724 56.975 56.287 -0.061 0.000 0.952 94 K CB -0.443 32.029 32.500 -0.046 0.000 0.736 94 K HN 0.645 nan 8.250 nan 0.000 0.453 95 G N -0.409 108.350 108.800 -0.068 0.000 2.611 95 G HA2 0.063 4.023 3.960 0.000 0.000 0.273 95 G HA3 0.063 4.023 3.960 0.000 0.000 0.273 95 G C 0.733 175.585 174.900 -0.080 0.000 1.305 95 G CA 0.215 45.274 45.100 -0.068 0.000 1.010 95 G HN 0.339 nan 8.290 nan 0.000 0.509 96 T N -2.556 111.945 114.554 -0.089 0.000 3.151 96 T HA 0.172 4.522 4.350 0.000 0.000 0.239 96 T C 1.155 175.775 174.700 -0.133 0.000 0.979 96 T CA 0.228 62.274 62.100 -0.091 0.000 1.194 96 T CB -0.028 68.799 68.868 -0.068 0.000 0.982 96 T HN 0.741 nan 8.240 nan 0.000 0.428 97 R N 0.589 120.973 120.500 -0.193 0.000 2.700 97 R HA 0.804 5.144 4.340 0.000 0.000 0.253 97 R C -0.938 175.097 176.300 -0.442 0.000 1.091 97 R CA -0.953 54.963 56.100 -0.307 0.000 1.104 97 R CB 0.936 31.014 30.300 -0.371 0.000 1.202 97 R HN 0.323 nan 8.270 nan 0.000 0.532 98 I N 0.440 120.691 120.570 -0.531 0.000 2.769 98 I HA 0.447 4.617 4.170 0.000 0.000 0.298 98 I C -1.037 174.732 176.117 -0.580 0.000 1.128 98 I CA -0.937 60.077 61.300 -0.476 0.000 1.031 98 I CB 1.909 39.781 38.000 -0.214 0.000 1.235 98 I HN 0.457 nan 8.210 nan 0.000 0.423 99 F N 0.772 120.701 119.950 -0.034 0.000 2.712 99 F HA 0.657 5.184 4.527 0.000 0.000 0.367 99 F C 1.142 176.907 175.800 -0.059 0.000 1.132 99 F CA -0.977 57.000 58.000 -0.039 0.000 1.066 99 F CB 0.761 39.741 39.000 -0.034 0.000 1.416 99 F HN 0.602 nan 8.300 nan 0.000 0.515 100 G N 0.989 109.891 108.800 0.170 0.000 2.323 100 G HA2 0.171 4.132 3.960 0.000 0.000 0.292 100 G HA3 0.171 4.132 3.960 0.000 0.000 0.292 100 G C 0.534 175.389 174.900 -0.074 0.000 1.040 100 G CA 0.485 45.590 45.100 0.008 0.000 0.942 100 G HN 1.777 nan 8.290 nan 0.000 0.506 101 A N -1.814 120.991 122.820 -0.025 0.000 5.813 101 A HA 0.160 4.480 4.320 0.000 0.000 0.291 101 A C 0.436 177.986 177.584 -0.056 0.000 1.970 101 A CA 1.984 53.996 52.037 -0.041 0.000 0.717 101 A CB -0.997 17.963 19.000 -0.067 0.000 1.222 101 A HN 2.524 nan 8.150 nan 0.000 0.377 102 I N -3.139 117.405 120.570 -0.043 0.000 2.961 102 I HA 0.642 4.812 4.170 0.000 0.000 0.303 102 I C -0.258 175.907 176.117 0.080 0.000 1.505 102 I CA 0.579 61.877 61.300 -0.003 0.000 0.964 102 I CB 1.418 39.428 38.000 0.017 0.000 1.348 102 I HN 2.054 nan 8.210 nan 0.000 0.508 103 A N 4.862 127.752 122.820 0.118 0.000 2.304 103 A HA 0.600 4.920 4.320 0.000 0.000 0.323 103 A C 0.806 178.457 177.584 0.112 0.000 1.195 103 A CA -0.404 51.742 52.037 0.181 0.000 0.826 103 A CB 0.829 19.966 19.000 0.228 0.000 1.184 103 A HN 0.872 nan 8.150 nan 0.000 0.496 104 R N 0.851 121.407 120.500 0.094 0.000 2.193 104 R HA -0.131 4.209 4.340 0.000 0.000 0.229 104 R C 0.447 176.775 176.300 0.048 0.000 1.110 104 R CA 1.829 57.965 56.100 0.060 0.000 0.988 104 R CB 0.011 30.339 30.300 0.046 0.000 0.871 104 R HN 0.811 nan 8.270 nan 0.000 0.458 105 E N 0.315 120.547 120.200 0.053 0.000 2.463 105 E HA -0.131 4.220 4.350 0.000 0.000 0.201 105 E C 1.349 177.967 176.600 0.031 0.000 1.045 105 E CA 0.734 57.155 56.400 0.035 0.000 0.872 105 E CB 0.020 29.744 29.700 0.040 0.000 0.797 105 E HN 0.433 nan 8.360 nan 0.000 0.538 106 L N -0.699 120.557 121.223 0.055 0.000 2.463 106 L HA 0.174 4.514 4.340 0.000 0.000 0.219 106 L C 2.282 179.179 176.870 0.046 0.000 1.088 106 L CA 0.079 54.960 54.840 0.067 0.000 0.849 106 L CB -0.054 42.086 42.059 0.135 0.000 1.012 106 L HN 0.006 nan 8.230 nan 0.000 0.468 107 R N 0.609 121.134 120.500 0.041 0.000 2.241 107 R HA -0.159 4.182 4.340 0.000 0.000 0.224 107 R C 1.907 178.206 176.300 -0.003 0.000 1.101 107 R CA 1.167 57.285 56.100 0.031 0.000 0.995 107 R CB 0.078 30.395 30.300 0.029 0.000 0.870 107 R HN 0.475 nan 8.270 nan 0.000 0.463 108 Q N -0.764 119.020 119.800 -0.027 0.000 2.331 108 Q HA -0.026 4.314 4.340 0.000 0.000 0.203 108 Q C 1.324 177.256 176.000 -0.114 0.000 0.944 108 Q CA 0.689 56.459 55.803 -0.054 0.000 0.892 108 Q CB 0.451 29.160 28.738 -0.047 0.000 0.983 108 Q HN 0.175 nan 8.270 nan 0.000 0.482 109 K N -0.185 120.104 120.400 -0.184 0.000 2.267 109 K HA 0.152 4.472 4.320 0.000 0.000 0.213 109 K C 0.015 176.329 176.600 -0.476 0.000 1.060 109 K CA 0.542 56.572 56.287 -0.428 0.000 0.935 109 K CB 0.388 32.498 32.500 -0.649 0.000 1.096 109 K HN -0.027 nan 8.250 nan 0.000 0.468 110 F N 0.584 120.536 119.950 0.005 0.000 2.375 110 F HA 0.372 4.899 4.527 0.000 0.000 0.361 110 F C 0.930 176.730 175.800 -0.000 0.000 1.117 110 F CA -0.883 57.117 58.000 0.001 0.000 1.037 110 F CB 1.489 40.489 39.000 -0.001 0.000 1.192 110 F HN 0.079 nan 8.300 nan 0.000 0.452 111 A N 2.879 125.796 122.820 0.161 0.000 1.975 111 A HA -0.009 4.311 4.320 0.000 0.000 0.215 111 A C 2.392 180.023 177.584 0.077 0.000 1.170 111 A CA 0.678 52.769 52.037 0.090 0.000 0.656 111 A CB -0.136 18.897 19.000 0.055 0.000 0.821 111 A HN 0.533 nan 8.150 nan 0.000 0.449 112 K N 0.688 121.138 120.400 0.083 0.000 2.026 112 K HA -0.081 4.239 4.320 0.000 0.000 0.208 112 K C 1.751 178.362 176.600 0.018 0.000 1.048 112 K CA 1.620 57.929 56.287 0.036 0.000 0.929 112 K CB -0.535 31.977 32.500 0.020 0.000 0.713 112 K HN 0.545 nan 8.250 nan 0.000 0.439 113 I N 0.822 121.412 120.570 0.034 0.000 2.208 113 I HA -0.275 3.895 4.170 0.000 0.000 0.245 113 I C 2.244 178.371 176.117 0.016 0.000 1.097 113 I CA 0.995 62.298 61.300 0.005 0.000 1.363 113 I CB -0.206 37.809 38.000 0.025 0.000 1.051 113 I HN -0.109 nan 8.210 nan 0.000 0.413 114 V N -0.457 119.485 119.914 0.048 0.000 2.591 114 V HA -0.201 3.919 4.120 0.000 0.000 0.249 114 V C 2.506 178.612 176.094 0.019 0.000 1.053 114 V CA 1.780 64.103 62.300 0.037 0.000 1.068 114 V CB -0.247 31.607 31.823 0.051 0.000 0.689 114 V HN 0.424 nan 8.190 nan 0.000 0.462 115 S N 0.233 115.943 115.700 0.017 0.000 2.343 115 S HA -0.144 4.326 4.470 0.000 0.000 0.219 115 S C 2.067 176.662 174.600 -0.008 0.000 1.033 115 S CA 1.524 59.727 58.200 0.006 0.000 1.014 115 S CB -0.368 62.837 63.200 0.008 0.000 0.915 115 S HN 0.417 nan 8.310 nan 0.000 0.435 116 L N 1.998 123.208 121.223 -0.022 0.000 2.127 116 L HA 0.150 4.490 4.340 0.000 0.000 0.211 116 L C 1.215 178.055 176.870 -0.050 0.000 1.089 116 L CA 1.434 56.248 54.840 -0.043 0.000 0.757 116 L CB -2.128 39.892 42.059 -0.065 0.000 0.899 116 L HN 0.421 nan 8.230 nan 0.000 0.434 117 A N 1.154 123.950 122.820 -0.041 0.000 2.587 117 A HA 0.090 4.410 4.320 0.000 0.000 0.233 117 A C -0.958 176.614 177.584 -0.020 0.000 1.049 117 A CA -0.193 51.821 52.037 -0.037 0.000 0.754 117 A CB -0.556 18.435 19.000 -0.015 0.000 0.977 117 A HN 0.382 nan 8.150 nan 0.000 0.509 118 P HA -0.067 nan 4.420 nan 0.000 0.214 118 P C 0.171 177.480 177.300 0.015 0.000 1.162 118 P CA 1.426 64.530 63.100 0.006 0.000 0.874 118 P CB 0.035 31.750 31.700 0.024 0.000 0.784 119 E N -0.401 119.811 120.200 0.020 0.000 2.272 119 E HA 0.531 4.881 4.350 0.000 0.000 0.269 119 E C -1.334 175.287 176.600 0.035 0.000 0.877 119 E CA -1.142 55.275 56.400 0.028 0.000 0.755 119 E CB 2.402 32.123 29.700 0.034 0.000 1.192 119 E HN -0.261 nan 8.360 nan 0.000 0.422 120 V N 3.683 123.623 119.914 0.042 0.000 2.483 120 V HA 0.364 4.484 4.120 0.000 0.000 0.295 120 V C -0.128 176.010 176.094 0.074 0.000 1.035 120 V CA -0.780 61.554 62.300 0.056 0.000 0.896 120 V CB 1.176 33.026 31.823 0.045 0.000 0.986 120 V HN 0.651 nan 8.190 nan 0.000 0.447 121 L N 0.000 121.290 121.223 0.112 0.000 2.949 121 L HA 0.000 4.340 4.340 0.000 0.000 0.249 121 L CA 0.000 54.914 54.840 0.124 0.000 0.813 121 L CB 0.000 42.194 42.059 0.225 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502