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 2v4y_1_F DATA FIRST_RESID 5 DATA SEQUENCE AKPVYKRILL KLSGEALQGT EGFGIDASIL DRMAQEIKEL VELGIQVGVV DATA SEQUENCE IGGGNLFRGA GLAKAGMNRV VGDHMGMLAT VMNGLAMRDA LHRAYVNARL DATA SEQUENCE MSAIPLNGVC DSYSWAEAIS LLRNNRVVIL SAGTGNPFFT TDSAACLRGI DATA SEQUENCE EIEANVVLKA TKVDGVFTXX XXKDPTATMY EQLTYSEVLE KELKVMDLAA DATA SEQUENCE FTLARDHKLP IRVFNMNKPG ALRRVVMGEK EGTLITE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.572 177.584 -0.020 0.000 1.274 5 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 5 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 6 K N 0.854 121.237 120.400 -0.028 0.000 2.716 6 K HA 0.512 4.832 4.320 -0.001 0.000 0.249 6 K C -2.984 173.586 176.600 -0.050 0.000 1.004 6 K CA -1.407 54.861 56.287 -0.032 0.000 0.968 6 K CB 1.440 33.922 32.500 -0.031 0.000 1.214 6 K HN 0.430 nan 8.250 nan 0.000 0.476 7 P HA -0.072 nan 4.420 nan 0.000 0.261 7 P C 0.668 177.902 177.300 -0.109 0.000 1.183 7 P CA -0.366 62.700 63.100 -0.055 0.000 0.761 7 P CB 0.753 32.451 31.700 -0.004 0.000 0.785 8 V N 0.315 120.081 119.914 -0.247 0.000 3.630 8 V HA 0.132 4.252 4.120 -0.001 0.000 0.273 8 V C -0.198 175.613 176.094 -0.470 0.000 1.248 8 V CA 0.369 62.438 62.300 -0.385 0.000 1.170 8 V CB -1.792 29.716 31.823 -0.526 0.000 0.899 8 V HN 0.352 nan 8.190 nan 0.000 0.457 9 Y N 0.695 120.987 120.300 -0.012 0.000 2.346 9 Y HA 0.460 5.009 4.550 -0.001 0.000 0.332 9 Y C 1.157 177.055 175.900 -0.004 0.000 0.985 9 Y CA -1.085 57.010 58.100 -0.007 0.000 1.112 9 Y CB 2.279 40.732 38.460 -0.013 0.000 1.170 9 Y HN 0.017 nan 8.280 nan 0.000 0.447 10 K N 1.712 122.209 120.400 0.161 0.000 2.262 10 K HA 0.177 4.497 4.320 -0.001 0.000 0.200 10 K C 0.388 177.036 176.600 0.079 0.000 1.049 10 K CA 0.472 56.814 56.287 0.091 0.000 0.979 10 K CB 0.888 33.426 32.500 0.062 0.000 0.773 10 K HN 0.509 nan 8.250 nan 0.000 0.474 11 R N 1.472 122.023 120.500 0.085 0.000 2.510 11 R HA 0.359 4.698 4.340 -0.001 0.000 0.287 11 R C -1.467 174.837 176.300 0.006 0.000 1.084 11 R CA -0.735 55.392 56.100 0.045 0.000 0.934 11 R CB 1.233 31.558 30.300 0.041 0.000 1.201 11 R HN 0.339 nan 8.270 nan 0.000 0.431 12 I N 1.071 121.630 120.570 -0.018 0.000 2.740 12 I HA 0.557 4.727 4.170 -0.001 0.000 0.303 12 I C -1.501 174.592 176.117 -0.040 0.000 1.044 12 I CA -1.257 59.993 61.300 -0.082 0.000 1.064 12 I CB 2.260 40.193 38.000 -0.111 0.000 1.249 12 I HN 0.544 nan 8.210 nan 0.000 0.433 13 L N 5.286 126.480 121.223 -0.049 0.000 2.295 13 L HA 0.491 4.830 4.340 -0.001 0.000 0.281 13 L C -1.042 175.830 176.870 0.003 0.000 1.018 13 L CA -0.845 53.988 54.840 -0.012 0.000 0.841 13 L CB 1.330 43.385 42.059 -0.007 0.000 1.218 13 L HN 0.676 nan 8.230 nan 0.000 0.424 14 L N 5.904 127.142 121.223 0.025 0.000 2.278 14 L HA 0.360 4.700 4.340 -0.001 0.000 0.287 14 L C -0.335 176.573 176.870 0.063 0.000 1.072 14 L CA 0.289 55.168 54.840 0.065 0.000 0.819 14 L CB 0.463 42.567 42.059 0.076 0.000 1.176 14 L HN 0.459 nan 8.230 nan 0.000 0.435 15 K N 6.984 127.429 120.400 0.074 0.000 2.263 15 K HA 0.399 4.719 4.320 -0.001 0.000 0.272 15 K C -1.434 175.191 176.600 0.043 0.000 1.033 15 K CA -0.411 55.906 56.287 0.050 0.000 0.884 15 K CB 0.488 33.015 32.500 0.045 0.000 1.107 15 K HN 0.725 nan 8.250 nan 0.000 0.460 16 L N 1.908 123.151 121.223 0.032 0.000 2.334 16 L HA 0.331 4.671 4.340 -0.001 0.000 0.275 16 L C 0.666 177.544 176.870 0.013 0.000 1.036 16 L CA -0.864 53.986 54.840 0.017 0.000 0.807 16 L CB 1.694 43.767 42.059 0.024 0.000 1.231 16 L HN 0.556 nan 8.230 nan 0.000 0.438 17 S N 0.643 116.344 115.700 0.001 0.000 2.565 17 S HA 0.280 4.749 4.470 -0.001 0.000 0.274 17 S C 1.238 175.849 174.600 0.018 0.000 1.309 17 S CA -0.011 58.195 58.200 0.011 0.000 1.043 17 S CB 1.505 64.706 63.200 0.000 0.000 0.939 17 S HN 0.785 nan 8.310 nan 0.000 0.504 18 G N 3.003 111.822 108.800 0.032 0.000 2.469 18 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 18 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 18 G C 1.036 175.955 174.900 0.032 0.000 1.150 18 G CA 1.134 46.258 45.100 0.039 0.000 0.763 18 G HN 0.813 nan 8.290 nan 0.000 0.561 19 E N 0.617 120.833 120.200 0.027 0.000 2.209 19 E HA 0.007 4.356 4.350 -0.001 0.000 0.196 19 E C 2.702 179.305 176.600 0.006 0.000 0.993 19 E CA 0.881 57.293 56.400 0.019 0.000 0.819 19 E CB -0.358 29.350 29.700 0.014 0.000 0.745 19 E HN 0.419 nan 8.360 nan 0.000 0.477 20 A N 0.303 123.125 122.820 0.002 0.000 2.084 20 A HA -0.169 4.151 4.320 -0.001 0.000 0.221 20 A C 1.796 179.379 177.584 -0.002 0.000 1.161 20 A CA 1.129 53.163 52.037 -0.005 0.000 0.653 20 A CB -0.405 18.590 19.000 -0.007 0.000 0.802 20 A HN 0.255 nan 8.150 nan 0.000 0.457 21 L N -1.260 119.965 121.223 0.003 0.000 2.640 21 L HA 0.117 4.456 4.340 -0.001 0.000 0.230 21 L C 0.732 177.592 176.870 -0.017 0.000 1.123 21 L CA -0.306 54.533 54.840 -0.001 0.000 0.900 21 L CB -0.221 41.843 42.059 0.009 0.000 1.146 21 L HN 0.393 nan 8.230 nan 0.000 0.484 22 Q N 0.549 120.337 119.800 -0.020 0.000 2.395 22 Q HA 0.194 4.533 4.340 -0.001 0.000 0.271 22 Q C 0.714 176.669 176.000 -0.075 0.000 1.026 22 Q CA 0.273 56.046 55.803 -0.049 0.000 0.900 22 Q CB 1.292 30.015 28.738 -0.026 0.000 1.266 22 Q HN 0.285 nan 8.270 nan 0.000 0.430 23 G N 0.287 109.005 108.800 -0.137 0.000 2.630 23 G HA2 0.047 4.007 3.960 -0.001 0.000 0.223 23 G HA3 0.047 4.007 3.960 -0.001 0.000 0.223 23 G C 0.542 175.373 174.900 -0.116 0.000 1.434 23 G CA -0.167 44.854 45.100 -0.131 0.000 1.057 23 G HN 0.603 nan 8.290 nan 0.000 0.570 24 T N 0.880 115.369 114.554 -0.108 0.000 2.857 24 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 24 T C 2.084 176.738 174.700 -0.076 0.000 1.048 24 T CA 1.592 63.649 62.100 -0.072 0.000 1.139 24 T CB -0.155 68.682 68.868 -0.052 0.000 0.874 24 T HN 0.647 nan 8.240 nan 0.000 0.455 25 E N 1.496 121.604 120.200 -0.153 0.000 2.510 25 E HA 0.025 4.374 4.350 -0.001 0.000 0.202 25 E C 1.510 178.108 176.600 -0.002 0.000 1.072 25 E CA 0.651 56.979 56.400 -0.119 0.000 0.883 25 E CB -0.857 28.643 29.700 -0.333 0.000 0.818 25 E HN 0.546 nan 8.360 nan 0.000 0.548 26 G N 1.285 110.052 108.800 -0.054 0.000 2.160 26 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.251 26 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.251 26 G C -0.059 174.939 174.900 0.165 0.000 1.008 26 G CA 0.709 45.840 45.100 0.052 0.000 0.724 26 G HN 0.514 nan 8.290 nan 0.000 0.514 27 F N -3.629 116.322 119.950 0.001 0.000 2.773 27 F HA 0.725 5.251 4.527 -0.001 0.000 0.314 27 F C 0.745 176.552 175.800 0.011 0.000 1.160 27 F CA -0.275 57.727 58.000 0.004 0.000 0.920 27 F CB 0.706 39.707 39.000 0.002 0.000 1.323 27 F HN 1.685 nan 8.300 nan 0.000 0.457 28 G N 0.962 109.900 108.800 0.231 0.000 2.598 28 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.244 28 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.244 28 G C -1.395 173.505 174.900 -0.001 0.000 1.302 28 G CA -0.267 44.903 45.100 0.116 0.000 0.903 28 G HN 1.133 nan 8.290 nan 0.000 0.575 29 I N 0.794 121.352 120.570 -0.020 0.000 2.410 29 I HA 0.344 4.513 4.170 -0.001 0.000 0.286 29 I C -0.858 175.228 176.117 -0.051 0.000 1.009 29 I CA -0.550 60.737 61.300 -0.023 0.000 1.111 29 I CB 1.899 39.903 38.000 0.007 0.000 1.262 29 I HN 0.557 nan 8.210 nan 0.000 0.443 30 D N 5.065 125.430 120.400 -0.059 0.000 2.313 30 D HA 0.398 5.038 4.640 -0.001 0.000 0.239 30 D C 1.018 177.299 176.300 -0.032 0.000 1.142 30 D CA -0.153 53.811 54.000 -0.060 0.000 0.847 30 D CB 1.871 42.629 40.800 -0.070 0.000 1.082 30 D HN 0.619 nan 8.370 nan 0.000 0.480 31 A N 3.260 126.065 122.820 -0.025 0.000 1.927 31 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 31 A C 2.109 179.688 177.584 -0.009 0.000 1.185 31 A CA 2.361 54.390 52.037 -0.013 0.000 0.639 31 A CB -0.769 18.226 19.000 -0.010 0.000 0.820 31 A HN 0.645 nan 8.150 nan 0.000 0.451 32 S N -0.476 115.217 115.700 -0.011 0.000 2.371 32 S HA -0.003 4.466 4.470 -0.001 0.000 0.224 32 S C 1.827 176.425 174.600 -0.003 0.000 1.029 32 S CA 0.948 59.145 58.200 -0.005 0.000 0.978 32 S CB -0.425 62.771 63.200 -0.007 0.000 0.833 32 S HN 0.404 nan 8.310 nan 0.000 0.466 33 I N 1.254 121.819 120.570 -0.009 0.000 2.614 33 I HA 0.001 4.170 4.170 -0.001 0.000 0.258 33 I C 1.977 178.095 176.117 0.001 0.000 1.189 33 I CA 0.814 62.111 61.300 -0.006 0.000 1.462 33 I CB -0.523 37.468 38.000 -0.015 0.000 1.092 33 I HN 0.309 nan 8.210 nan 0.000 0.442 34 L N 0.454 121.677 121.223 -0.001 0.000 2.102 34 L HA -0.070 4.269 4.340 -0.001 0.000 0.202 34 L C 2.028 178.903 176.870 0.008 0.000 1.076 34 L CA 1.692 56.534 54.840 0.004 0.000 0.761 34 L CB -0.679 41.381 42.059 0.002 0.000 0.921 34 L HN 0.067 nan 8.230 nan 0.000 0.444 35 D N -0.463 119.941 120.400 0.006 0.000 2.218 35 D HA -0.180 4.459 4.640 -0.001 0.000 0.204 35 D C 2.154 178.463 176.300 0.015 0.000 0.976 35 D CA 0.541 54.547 54.000 0.009 0.000 0.853 35 D CB -0.072 40.733 40.800 0.009 0.000 0.939 35 D HN 0.264 nan 8.370 nan 0.000 0.481 36 R N 0.364 120.873 120.500 0.015 0.000 2.075 36 R HA -0.056 4.283 4.340 -0.001 0.000 0.232 36 R C 2.135 178.451 176.300 0.026 0.000 1.126 36 R CA 0.763 56.875 56.100 0.021 0.000 0.963 36 R CB -0.372 29.939 30.300 0.019 0.000 0.858 36 R HN 0.178 nan 8.270 nan 0.000 0.435 37 M N -0.088 119.527 119.600 0.025 0.000 2.254 37 M HA -0.051 4.429 4.480 -0.001 0.000 0.265 37 M C 2.152 178.469 176.300 0.028 0.000 1.066 37 M CA 1.583 56.902 55.300 0.032 0.000 1.123 37 M CB -0.012 32.605 32.600 0.029 0.000 1.388 37 M HN 0.241 nan 8.290 nan 0.000 0.425 38 A N -0.390 122.441 122.820 0.018 0.000 1.902 38 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 38 A C 2.047 179.641 177.584 0.017 0.000 1.181 38 A CA 1.388 53.431 52.037 0.010 0.000 0.623 38 A CB -0.595 18.406 19.000 0.002 0.000 0.818 38 A HN 0.494 nan 8.150 nan 0.000 0.443 39 Q N -0.200 119.614 119.800 0.024 0.000 2.079 39 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 39 Q C 1.895 177.913 176.000 0.029 0.000 0.974 39 Q CA 1.630 57.450 55.803 0.029 0.000 0.840 39 Q CB -0.379 28.378 28.738 0.031 0.000 0.898 39 Q HN 0.821 nan 8.270 nan 0.000 0.430 40 E N 0.323 120.543 120.200 0.034 0.000 2.118 40 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 40 E C 2.063 178.683 176.600 0.033 0.000 0.992 40 E CA 0.870 57.293 56.400 0.039 0.000 0.804 40 E CB -0.138 29.596 29.700 0.057 0.000 0.741 40 E HN 0.340 nan 8.360 nan 0.000 0.458 41 I N 1.048 121.637 120.570 0.030 0.000 2.353 41 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 41 I C 2.573 178.699 176.117 0.015 0.000 1.119 41 I CA 0.838 62.151 61.300 0.023 0.000 1.417 41 I CB -0.153 37.857 38.000 0.017 0.000 1.078 41 I HN 0.007 nan 8.210 nan 0.000 0.421 42 K N 1.342 121.752 120.400 0.016 0.000 2.103 42 K HA -0.240 4.079 4.320 -0.001 0.000 0.207 42 K C 1.875 178.487 176.600 0.019 0.000 1.048 42 K CA 1.655 57.953 56.287 0.018 0.000 0.930 42 K CB 0.028 32.545 32.500 0.028 0.000 0.716 42 K HN 0.335 nan 8.250 nan 0.000 0.444 43 E N 0.606 120.818 120.200 0.019 0.000 2.023 43 E HA -0.205 4.145 4.350 -0.001 0.000 0.196 43 E C 2.071 178.679 176.600 0.014 0.000 1.003 43 E CA 1.673 58.083 56.400 0.016 0.000 0.809 43 E CB -0.174 29.535 29.700 0.017 0.000 0.755 43 E HN 0.275 nan 8.360 nan 0.000 0.449 44 L N 0.691 121.922 121.223 0.014 0.000 2.081 44 L HA -0.230 4.110 4.340 -0.001 0.000 0.212 44 L C 2.512 179.391 176.870 0.015 0.000 1.080 44 L CA 0.812 55.661 54.840 0.015 0.000 0.754 44 L CB -0.694 41.374 42.059 0.015 0.000 0.893 44 L HN 0.080 nan 8.230 nan 0.000 0.433 45 V N -0.075 119.846 119.914 0.013 0.000 2.295 45 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 45 V C 2.356 178.457 176.094 0.012 0.000 1.049 45 V CA 1.880 64.187 62.300 0.011 0.000 1.024 45 V CB -0.467 31.360 31.823 0.007 0.000 0.648 45 V HN 0.460 nan 8.190 nan 0.000 0.447 46 E N -0.161 120.046 120.200 0.012 0.000 2.204 46 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 46 E C 1.753 178.358 176.600 0.008 0.000 0.989 46 E CA 0.712 57.119 56.400 0.010 0.000 0.824 46 E CB -0.113 29.593 29.700 0.011 0.000 0.756 46 E HN 0.346 nan 8.360 nan 0.000 0.477 47 L N -0.351 120.878 121.223 0.009 0.000 2.610 47 L HA 0.086 4.426 4.340 -0.001 0.000 0.232 47 L C 1.411 178.287 176.870 0.010 0.000 1.149 47 L CA 1.148 55.993 54.840 0.008 0.000 0.872 47 L CB -0.419 41.645 42.059 0.008 0.000 0.992 47 L HN 0.233 nan 8.230 nan 0.000 0.447 48 G N -0.504 108.303 108.800 0.012 0.000 2.136 48 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.242 48 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.242 48 G C 0.398 175.309 174.900 0.020 0.000 0.989 48 G CA 0.120 45.228 45.100 0.013 0.000 0.682 48 G HN 0.327 nan 8.290 nan 0.000 0.522 49 I N 0.621 121.205 120.570 0.024 0.000 2.428 49 I HA 0.267 4.436 4.170 -0.001 0.000 0.289 49 I C 0.776 176.908 176.117 0.026 0.000 1.019 49 I CA -0.444 60.876 61.300 0.033 0.000 1.351 49 I CB 1.089 39.114 38.000 0.041 0.000 1.412 49 I HN 0.106 nan 8.210 nan 0.000 0.513 50 Q N 5.017 124.834 119.800 0.029 0.000 2.294 50 Q HA 0.398 4.737 4.340 -0.001 0.000 0.257 50 Q C -1.052 174.960 176.000 0.020 0.000 0.955 50 Q CA -0.435 55.381 55.803 0.022 0.000 0.936 50 Q CB 1.878 30.630 28.738 0.023 0.000 1.188 50 Q HN 0.426 nan 8.270 nan 0.000 0.420 51 V N 2.260 122.183 119.914 0.016 0.000 2.357 51 V HA 0.522 4.641 4.120 -0.001 0.000 0.284 51 V C 0.325 176.430 176.094 0.018 0.000 1.018 51 V CA -0.740 61.569 62.300 0.015 0.000 0.841 51 V CB 1.562 33.393 31.823 0.013 0.000 0.991 51 V HN 0.852 nan 8.190 nan 0.000 0.437 52 G N 3.802 112.616 108.800 0.022 0.000 2.335 52 G HA2 0.600 4.560 3.960 -0.001 0.000 0.316 52 G HA3 0.600 4.560 3.960 -0.001 0.000 0.316 52 G C -0.895 174.022 174.900 0.027 0.000 1.129 52 G CA -0.377 44.742 45.100 0.031 0.000 0.899 52 G HN 0.530 nan 8.290 nan 0.000 0.448 53 V N 2.514 122.445 119.914 0.028 0.000 2.459 53 V HA 0.481 4.600 4.120 -0.001 0.000 0.295 53 V C -0.247 175.860 176.094 0.021 0.000 1.029 53 V CA -0.761 61.555 62.300 0.027 0.000 0.874 53 V CB 1.790 33.629 31.823 0.026 0.000 0.985 53 V HN 0.485 nan 8.190 nan 0.000 0.438 54 V N 6.216 126.141 119.914 0.018 0.000 2.378 54 V HA 0.514 4.633 4.120 -0.001 0.000 0.288 54 V C -0.212 175.892 176.094 0.016 0.000 1.016 54 V CA -0.266 62.038 62.300 0.007 0.000 0.840 54 V CB 1.579 33.398 31.823 -0.005 0.000 0.994 54 V HN 0.667 nan 8.190 nan 0.000 0.431 55 I N 3.562 124.142 120.570 0.016 0.000 2.525 55 I HA 0.646 4.815 4.170 -0.001 0.000 0.301 55 I C 0.983 177.116 176.117 0.026 0.000 0.992 55 I CA -0.447 60.867 61.300 0.023 0.000 1.162 55 I CB 1.979 39.994 38.000 0.025 0.000 1.332 55 I HN 0.657 nan 8.210 nan 0.000 0.458 56 G N 1.945 110.765 108.800 0.034 0.000 2.532 56 G HA2 0.482 4.441 3.960 -0.001 0.000 0.291 56 G HA3 0.482 4.441 3.960 -0.001 0.000 0.291 56 G C 0.477 175.411 174.900 0.057 0.000 1.349 56 G CA -0.254 44.874 45.100 0.045 0.000 1.038 56 G HN 0.828 nan 8.290 nan 0.000 0.518 57 G N -1.611 107.237 108.800 0.080 0.000 3.695 57 G HA2 0.373 4.333 3.960 -0.001 0.000 0.277 57 G HA3 0.373 4.333 3.960 -0.001 0.000 0.277 57 G C 1.167 176.148 174.900 0.135 0.000 1.001 57 G CA 1.031 46.194 45.100 0.105 0.000 0.837 57 G HN 0.945 nan 8.290 nan 0.000 0.492 58 G N 2.128 110.988 108.800 0.100 0.000 2.432 58 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.219 58 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.219 58 G C 1.614 176.560 174.900 0.077 0.000 1.135 58 G CA 1.272 46.420 45.100 0.080 0.000 0.767 58 G HN 0.523 nan 8.290 nan 0.000 0.550 59 N N 0.450 119.201 118.700 0.085 0.000 2.459 59 N HA 0.020 4.759 4.740 -0.001 0.000 0.181 59 N C 1.788 177.384 175.510 0.144 0.000 1.046 59 N CA 0.666 53.776 53.050 0.100 0.000 0.904 59 N CB -0.204 38.328 38.487 0.075 0.000 0.964 59 N HN 0.407 nan 8.380 nan 0.000 0.444 60 L N -2.071 119.241 121.223 0.148 0.000 2.642 60 L HA 0.364 4.704 4.340 -0.001 0.000 0.233 60 L C -0.522 176.487 176.870 0.233 0.000 1.077 60 L CA -0.151 54.793 54.840 0.173 0.000 0.879 60 L CB 0.509 42.655 42.059 0.145 0.000 1.151 60 L HN -0.016 nan 8.230 nan 0.000 0.495 61 F N 0.225 120.200 119.950 0.041 0.000 2.671 61 F HA 0.395 4.922 4.527 -0.000 0.000 0.332 61 F C 0.552 176.366 175.800 0.023 0.000 1.189 61 F CA -0.842 57.173 58.000 0.025 0.000 0.988 61 F CB 0.772 39.786 39.000 0.022 0.000 1.258 61 F HN -0.243 nan 8.300 nan 0.000 0.471 62 R N 3.045 123.187 120.500 -0.596 0.000 2.033 62 R HA 0.303 4.642 4.340 -0.001 0.000 0.219 62 R C 1.313 177.049 176.300 -0.939 0.000 1.223 62 R CA 0.834 56.609 56.100 -0.541 0.000 0.971 62 R CB -1.038 29.083 30.300 -0.298 0.000 0.855 62 R HN 1.010 nan 8.270 nan 0.000 0.452 63 G N 0.805 109.048 108.800 -0.929 0.000 2.203 63 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.263 63 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.263 63 G C 0.945 175.667 174.900 -0.297 0.000 1.012 63 G CA 0.852 45.510 45.100 -0.737 0.000 0.749 63 G HN 0.584 nan 8.290 nan 0.000 0.512 64 A N -0.340 122.340 122.820 -0.235 0.000 1.929 64 A HA 0.396 4.715 4.320 -0.001 0.000 0.216 64 A C 2.676 180.213 177.584 -0.078 0.000 1.176 64 A CA 1.947 53.915 52.037 -0.115 0.000 0.628 64 A CB -0.657 18.285 19.000 -0.097 0.000 0.816 64 A HN 1.479 nan 8.150 nan 0.000 0.444 65 G N -0.122 108.623 108.800 -0.092 0.000 2.402 65 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.216 65 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.216 65 G C 1.513 176.394 174.900 -0.031 0.000 1.162 65 G CA 0.980 46.045 45.100 -0.057 0.000 0.777 65 G HN 0.417 nan 8.290 nan 0.000 0.539 66 L N 0.587 121.795 121.223 -0.025 0.000 2.156 66 L HA 0.068 4.407 4.340 -0.001 0.000 0.208 66 L C 3.334 180.224 176.870 0.034 0.000 1.095 66 L CA 0.749 55.603 54.840 0.023 0.000 0.770 66 L CB -0.257 41.850 42.059 0.079 0.000 0.914 66 L HN 0.287 nan 8.230 nan 0.000 0.439 67 A N 0.153 122.987 122.820 0.024 0.000 1.877 67 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 67 A C 2.394 179.986 177.584 0.014 0.000 1.186 67 A CA 1.832 53.888 52.037 0.031 0.000 0.620 67 A CB -0.442 18.573 19.000 0.025 0.000 0.822 67 A HN 0.298 nan 8.150 nan 0.000 0.443 68 K N -0.241 120.159 120.400 -0.001 0.000 2.103 68 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 68 K C 1.823 178.423 176.600 0.000 0.000 1.048 68 K CA 1.280 57.564 56.287 -0.005 0.000 0.930 68 K CB -0.284 32.208 32.500 -0.014 0.000 0.716 68 K HN 0.390 nan 8.250 nan 0.000 0.444 69 A N -0.157 122.665 122.820 0.004 0.000 2.235 69 A HA 0.149 4.469 4.320 -0.001 0.000 0.208 69 A C 1.230 178.821 177.584 0.012 0.000 1.172 69 A CA 1.004 53.045 52.037 0.007 0.000 0.786 69 A CB -0.249 18.757 19.000 0.009 0.000 0.804 69 A HN 0.578 nan 8.150 nan 0.000 0.479 70 G N -1.472 107.338 108.800 0.016 0.000 2.148 70 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.203 70 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.203 70 G C 0.221 175.138 174.900 0.028 0.000 0.993 70 G CA 0.075 45.186 45.100 0.018 0.000 0.661 70 G HN 0.774 nan 8.290 nan 0.000 0.518 71 M N 1.580 121.203 119.600 0.038 0.000 2.251 71 M HA 0.224 4.703 4.480 -0.001 0.000 0.343 71 M C 0.751 177.083 176.300 0.053 0.000 1.245 71 M CA -0.217 55.114 55.300 0.051 0.000 1.061 71 M CB 0.335 32.980 32.600 0.076 0.000 1.723 71 M HN 0.287 nan 8.290 nan 0.000 0.449 72 N N 3.415 122.142 118.700 0.046 0.000 2.412 72 N HA -0.097 4.642 4.740 -0.001 0.000 0.258 72 N C 0.532 176.079 175.510 0.062 0.000 1.236 72 N CA 0.196 53.275 53.050 0.048 0.000 0.882 72 N CB 0.776 39.285 38.487 0.036 0.000 1.066 72 N HN 0.763 nan 8.380 nan 0.000 0.465 73 R N 3.241 123.804 120.500 0.105 0.000 2.091 73 R HA -0.078 4.262 4.340 -0.001 0.000 0.238 73 R C 1.822 178.175 176.300 0.088 0.000 1.136 73 R CA 1.323 57.531 56.100 0.179 0.000 0.959 73 R CB -0.740 29.743 30.300 0.304 0.000 0.856 73 R HN 0.575 nan 8.270 nan 0.000 0.437 74 V N -0.552 119.366 119.914 0.006 0.000 2.237 74 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 74 V C 2.310 178.123 176.094 -0.469 0.000 1.046 74 V CA 1.945 64.022 62.300 -0.370 0.000 1.007 74 V CB -0.544 31.116 31.823 -0.272 0.000 0.638 74 V HN 0.142 nan 8.190 nan 0.000 0.445 75 V N 1.004 120.791 119.914 -0.212 0.000 2.324 75 V HA -0.274 3.845 4.120 -0.001 0.000 0.250 75 V C 2.617 178.648 176.094 -0.106 0.000 1.060 75 V CA 2.336 64.573 62.300 -0.104 0.000 1.042 75 V CB -1.591 30.225 31.823 -0.012 0.000 0.650 75 V HN 0.639 nan 8.190 nan 0.000 0.450 76 G N -0.422 108.350 108.800 -0.046 0.000 2.459 76 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 76 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 76 G C 1.241 176.103 174.900 -0.063 0.000 1.183 76 G CA 1.124 46.249 45.100 0.042 0.000 0.776 76 G HN 0.507 nan 8.290 nan 0.000 0.552 77 D N -0.267 120.066 120.400 -0.112 0.000 2.219 77 D HA -0.018 4.622 4.640 -0.001 0.000 0.205 77 D C 2.076 178.304 176.300 -0.120 0.000 0.970 77 D CA 0.626 54.550 54.000 -0.127 0.000 0.851 77 D CB -0.356 40.297 40.800 -0.244 0.000 0.943 77 D HN 0.571 nan 8.370 nan 0.000 0.488 78 H N -0.642 118.321 119.070 -0.179 0.000 2.387 78 H HA 0.010 4.565 4.556 -0.001 0.000 0.299 78 H C 2.134 177.322 175.328 -0.234 0.000 1.090 78 H CA 0.645 56.590 56.048 -0.173 0.000 1.332 78 H CB 0.149 29.826 29.762 -0.141 0.000 1.386 78 H HN 0.091 nan 8.280 nan 0.000 0.516 79 M N -0.267 119.177 119.600 -0.260 0.000 2.117 79 M HA -0.104 4.375 4.480 -0.001 0.000 0.262 79 M C 2.736 178.710 176.300 -0.542 0.000 1.065 79 M CA 1.483 56.457 55.300 -0.543 0.000 1.114 79 M CB -0.240 31.715 32.600 -1.074 0.000 1.361 79 M HN 0.383 nan 8.290 nan 0.000 0.408 80 G N -0.001 108.513 108.800 -0.477 0.000 2.422 80 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 80 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 80 G C 1.548 176.431 174.900 -0.029 0.000 1.146 80 G CA 0.705 45.758 45.100 -0.079 0.000 0.769 80 G HN 0.362 nan 8.290 nan 0.000 0.547 81 M N -0.039 119.536 119.600 -0.041 0.000 2.080 81 M HA 0.013 4.492 4.480 -0.001 0.000 0.260 81 M C 2.467 178.749 176.300 -0.029 0.000 1.068 81 M CA 1.366 56.658 55.300 -0.013 0.000 1.109 81 M CB -0.189 32.416 32.600 0.009 0.000 1.342 81 M HN 0.195 nan 8.290 nan 0.000 0.405 82 L N -0.333 120.855 121.223 -0.059 0.000 2.046 82 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 82 L C 2.744 179.599 176.870 -0.026 0.000 1.077 82 L CA 1.130 55.939 54.840 -0.052 0.000 0.747 82 L CB -1.185 40.829 42.059 -0.075 0.000 0.896 82 L HN 0.415 nan 8.230 nan 0.000 0.432 83 A N 0.655 123.461 122.820 -0.024 0.000 1.892 83 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 83 A C 2.455 180.062 177.584 0.038 0.000 1.188 83 A CA 2.675 54.731 52.037 0.031 0.000 0.631 83 A CB -1.150 17.903 19.000 0.089 0.000 0.822 83 A HN 0.551 nan 8.150 nan 0.000 0.447 84 T N -2.554 112.018 114.554 0.031 0.000 2.881 84 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 84 T C 1.585 176.296 174.700 0.020 0.000 1.068 84 T CA 1.642 63.759 62.100 0.029 0.000 1.131 84 T CB -0.662 68.219 68.868 0.022 0.000 0.871 84 T HN 0.122 nan 8.240 nan 0.000 0.479 85 V N 1.104 121.025 119.914 0.011 0.000 2.591 85 V HA 0.014 4.134 4.120 -0.001 0.000 0.249 85 V C 2.726 178.829 176.094 0.016 0.000 1.053 85 V CA 1.528 63.834 62.300 0.010 0.000 1.068 85 V CB -0.702 31.121 31.823 -0.000 0.000 0.689 85 V HN 0.455 nan 8.190 nan 0.000 0.462 86 M N 0.166 119.777 119.600 0.019 0.000 2.086 86 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 86 M C 2.239 178.557 176.300 0.030 0.000 1.067 86 M CA 1.718 57.033 55.300 0.025 0.000 1.116 86 M CB -0.626 31.993 32.600 0.032 0.000 1.348 86 M HN 0.331 nan 8.290 nan 0.000 0.407 87 N N 0.697 119.417 118.700 0.034 0.000 2.043 87 N HA -0.121 4.618 4.740 -0.001 0.000 0.193 87 N C 1.821 177.348 175.510 0.028 0.000 1.037 87 N CA 1.869 54.939 53.050 0.033 0.000 0.851 87 N CB -0.934 37.575 38.487 0.036 0.000 1.027 87 N HN 0.456 nan 8.380 nan 0.000 0.422 88 G N 1.203 110.019 108.800 0.026 0.000 2.442 88 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.219 88 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.219 88 G C 1.562 176.480 174.900 0.030 0.000 1.141 88 G CA 0.377 45.493 45.100 0.026 0.000 0.763 88 G HN 0.173 nan 8.290 nan 0.000 0.554 89 L N 1.333 122.573 121.223 0.028 0.000 2.017 89 L HA 0.076 4.415 4.340 -0.001 0.000 0.208 89 L C 3.181 180.071 176.870 0.033 0.000 1.073 89 L CA 1.888 56.746 54.840 0.030 0.000 0.745 89 L CB -0.979 41.094 42.059 0.023 0.000 0.894 89 L HN 0.282 nan 8.230 nan 0.000 0.432 90 A N -1.524 121.313 122.820 0.028 0.000 1.898 90 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 90 A C 2.288 179.887 177.584 0.025 0.000 1.181 90 A CA 1.997 54.049 52.037 0.025 0.000 0.620 90 A CB -0.546 18.467 19.000 0.023 0.000 0.819 90 A HN 0.450 nan 8.150 nan 0.000 0.442 91 M N -0.260 119.355 119.600 0.024 0.000 2.132 91 M HA -0.049 4.430 4.480 -0.001 0.000 0.263 91 M C 2.092 178.401 176.300 0.016 0.000 1.065 91 M CA 1.917 57.228 55.300 0.018 0.000 1.122 91 M CB -0.436 32.175 32.600 0.017 0.000 1.365 91 M HN 0.433 nan 8.290 nan 0.000 0.411 92 R N -0.349 120.172 120.500 0.035 0.000 2.091 92 R HA -0.222 4.117 4.340 -0.001 0.000 0.238 92 R C 1.870 178.249 176.300 0.131 0.000 1.136 92 R CA 2.310 58.446 56.100 0.059 0.000 0.959 92 R CB -0.677 29.686 30.300 0.105 0.000 0.856 92 R HN 0.586 nan 8.270 nan 0.000 0.437 93 D N -0.258 120.209 120.400 0.112 0.000 2.097 93 D HA -0.122 4.517 4.640 -0.001 0.000 0.195 93 D C 1.805 178.141 176.300 0.061 0.000 0.989 93 D CA 1.723 55.788 54.000 0.108 0.000 0.827 93 D CB -0.087 40.741 40.800 0.047 0.000 0.966 93 D HN 0.350 nan 8.370 nan 0.000 0.456 94 A N 0.127 122.961 122.820 0.024 0.000 1.948 94 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 94 A C 2.408 179.978 177.584 -0.023 0.000 1.177 94 A CA 1.339 53.375 52.037 -0.001 0.000 0.636 94 A CB -0.907 18.094 19.000 0.001 0.000 0.815 94 A HN 0.411 nan 8.150 nan 0.000 0.449 95 L N -2.030 119.164 121.223 -0.048 0.000 2.093 95 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 95 L C 2.479 179.253 176.870 -0.160 0.000 1.085 95 L CA 1.506 56.279 54.840 -0.112 0.000 0.755 95 L CB -0.624 41.334 42.059 -0.168 0.000 0.904 95 L HN 0.490 nan 8.230 nan 0.000 0.435 96 H N -0.641 118.387 119.070 -0.070 0.000 2.457 96 H HA -0.034 4.521 4.556 -0.001 0.000 0.294 96 H C 2.231 177.412 175.328 -0.246 0.000 1.064 96 H CA 0.944 56.922 56.048 -0.117 0.000 1.330 96 H CB 0.153 29.861 29.762 -0.090 0.000 1.395 96 H HN 0.137 nan 8.280 nan 0.000 0.541 97 R N 0.023 120.461 120.500 -0.103 0.000 2.235 97 R HA 0.109 4.448 4.340 -0.001 0.000 0.213 97 R C 1.399 177.539 176.300 -0.267 0.000 1.059 97 R CA 0.711 56.678 56.100 -0.222 0.000 0.997 97 R CB 0.351 30.591 30.300 -0.101 0.000 0.884 97 R HN 0.182 nan 8.270 nan 0.000 0.462 98 A N -0.139 122.600 122.820 -0.136 0.000 2.415 98 A HA 0.098 4.418 4.320 -0.001 0.000 0.248 98 A C -0.494 177.163 177.584 0.123 0.000 1.299 98 A CA -0.442 51.602 52.037 0.012 0.000 0.899 98 A CB -0.303 18.711 19.000 0.024 0.000 0.997 98 A HN 0.436 nan 8.150 nan 0.000 0.506 99 Y N -2.454 117.857 120.300 0.019 0.000 3.305 99 Y HA -0.198 4.351 4.550 -0.001 0.000 0.212 99 Y C -0.078 175.818 175.900 -0.007 0.000 1.248 99 Y CA 0.442 58.554 58.100 0.020 0.000 1.359 99 Y CB -2.406 36.066 38.460 0.019 0.000 1.407 99 Y HN 0.140 nan 8.280 nan 0.000 0.572 100 V N 0.596 120.522 119.914 0.020 0.000 2.417 100 V HA 0.246 4.366 4.120 -0.001 0.000 0.291 100 V C 0.323 176.321 176.094 -0.160 0.000 1.024 100 V CA -1.367 60.909 62.300 -0.040 0.000 0.861 100 V CB 1.792 33.578 31.823 -0.061 0.000 0.985 100 V HN 0.329 nan 8.190 nan 0.000 0.436 101 N N 3.066 121.718 118.700 -0.081 0.000 2.468 101 N HA 0.519 5.259 4.740 -0.001 0.000 0.265 101 N C -0.221 175.186 175.510 -0.172 0.000 1.199 101 N CA 0.144 53.141 53.050 -0.088 0.000 0.928 101 N CB 0.784 39.278 38.487 0.013 0.000 1.059 101 N HN 0.938 nan 8.380 nan 0.000 0.467 102 A N 2.276 124.922 122.820 -0.291 0.000 2.520 102 A HA 0.618 4.937 4.320 -0.001 0.000 0.298 102 A C -0.843 176.760 177.584 0.031 0.000 1.051 102 A CA -0.843 51.086 52.037 -0.179 0.000 0.690 102 A CB 1.468 20.298 19.000 -0.283 0.000 1.281 102 A HN 0.472 nan 8.150 nan 0.000 0.402 103 R N 0.810 121.336 120.500 0.043 0.000 2.637 103 R HA 0.555 4.894 4.340 -0.001 0.000 0.291 103 R C -1.583 174.754 176.300 0.062 0.000 0.963 103 R CA -0.853 55.291 56.100 0.074 0.000 0.901 103 R CB 1.845 32.175 30.300 0.049 0.000 1.160 103 R HN 0.634 nan 8.270 nan 0.000 0.457 104 L N 3.688 124.951 121.223 0.068 0.000 2.282 104 L HA 0.497 4.836 4.340 -0.001 0.000 0.288 104 L C -0.585 176.321 176.870 0.060 0.000 1.033 104 L CA 0.159 55.034 54.840 0.058 0.000 0.807 104 L CB 0.996 43.086 42.059 0.052 0.000 1.209 104 L HN 0.530 nan 8.230 nan 0.000 0.423 105 M N 3.369 123.016 119.600 0.078 0.000 2.528 105 M HA 0.454 4.934 4.480 -0.001 0.000 0.321 105 M C -0.447 175.912 176.300 0.099 0.000 1.153 105 M CA -0.528 54.837 55.300 0.109 0.000 0.951 105 M CB 2.084 34.798 32.600 0.190 0.000 1.705 105 M HN 0.614 nan 8.290 nan 0.000 0.451 106 S N 0.187 115.945 115.700 0.097 0.000 2.526 106 S HA 0.668 5.138 4.470 -0.001 0.000 0.293 106 S C 0.520 175.165 174.600 0.075 0.000 1.092 106 S CA -0.294 57.941 58.200 0.057 0.000 0.980 106 S CB 1.814 65.031 63.200 0.029 0.000 1.048 106 S HN 0.777 nan 8.310 nan 0.000 0.483 107 A N 4.266 127.095 122.820 0.015 0.000 2.015 107 A HA 0.264 4.583 4.320 -0.001 0.000 0.219 107 A C 0.629 178.224 177.584 0.018 0.000 1.163 107 A CA 0.849 52.890 52.037 0.007 0.000 0.646 107 A CB -0.444 18.512 19.000 -0.073 0.000 0.806 107 A HN 0.774 nan 8.150 nan 0.000 0.448 108 I N 1.046 121.615 120.570 -0.002 0.000 2.328 108 I HA 0.248 4.417 4.170 -0.001 0.000 0.287 108 I C -2.580 173.535 176.117 -0.004 0.000 1.012 108 I CA -2.408 58.882 61.300 -0.017 0.000 1.195 108 I CB 1.611 39.581 38.000 -0.050 0.000 1.350 108 I HN -0.050 nan 8.210 nan 0.000 0.464 109 P HA 0.052 nan 4.420 nan 0.000 0.262 109 P C -0.784 176.512 177.300 -0.008 0.000 1.182 109 P CA 0.270 63.373 63.100 0.005 0.000 0.761 109 P CB 0.376 32.077 31.700 0.002 0.000 0.795 110 L N 3.061 124.282 121.223 -0.004 0.000 2.433 110 L HA 0.274 4.614 4.340 -0.001 0.000 0.256 110 L C 0.665 177.531 176.870 -0.007 0.000 1.063 110 L CA -0.503 54.331 54.840 -0.009 0.000 0.922 110 L CB 0.538 42.593 42.059 -0.008 0.000 1.238 110 L HN 0.402 nan 8.230 nan 0.000 0.466 111 N N 2.035 120.729 118.700 -0.010 0.000 2.301 111 N HA -0.065 4.674 4.740 -0.001 0.000 0.267 111 N C 1.175 176.680 175.510 -0.009 0.000 1.304 111 N CA 1.588 54.633 53.050 -0.009 0.000 0.851 111 N CB 0.758 39.238 38.487 -0.011 0.000 1.070 111 N HN 0.872 nan 8.380 nan 0.000 0.483 112 G N 1.955 110.750 108.800 -0.009 0.000 2.225 112 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.254 112 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.254 112 G C 0.763 175.657 174.900 -0.010 0.000 0.988 112 G CA 0.403 45.497 45.100 -0.010 0.000 0.625 112 G HN 0.512 nan 8.290 nan 0.000 0.527 113 V N -0.019 119.891 119.914 -0.007 0.000 2.672 113 V HA 0.344 4.463 4.120 -0.001 0.000 0.242 113 V C 1.498 177.593 176.094 0.001 0.000 1.059 113 V CA 1.638 63.936 62.300 -0.004 0.000 1.081 113 V CB 0.375 32.195 31.823 -0.004 0.000 0.752 113 V HN 1.588 nan 8.190 nan 0.000 0.472 114 C N -0.761 118.542 119.300 0.005 0.000 3.253 114 C HA 0.534 4.993 4.460 -0.001 0.000 0.342 114 C C -1.614 173.384 174.990 0.013 0.000 1.306 114 C CA -1.238 57.788 59.018 0.013 0.000 1.207 114 C CB 0.958 28.711 27.740 0.023 0.000 1.479 114 C HN 0.461 nan 8.230 nan 0.000 0.469 115 D N 1.865 122.275 120.400 0.017 0.000 2.329 115 D HA 0.434 5.074 4.640 -0.001 0.000 0.246 115 D C 0.076 176.392 176.300 0.028 0.000 1.111 115 D CA -0.052 53.955 54.000 0.012 0.000 0.941 115 D CB 0.950 41.748 40.800 -0.002 0.000 1.169 115 D HN 0.733 nan 8.370 nan 0.000 0.441 116 S N -0.145 115.568 115.700 0.022 0.000 2.576 116 S HA 0.058 4.528 4.470 -0.001 0.000 0.276 116 S C -0.144 174.497 174.600 0.068 0.000 1.339 116 S CA -0.675 57.553 58.200 0.048 0.000 1.039 116 S CB 0.141 63.359 63.200 0.030 0.000 0.902 116 S HN 0.463 nan 8.310 nan 0.000 0.516 117 Y N 2.211 122.513 120.300 0.003 0.000 2.497 117 Y HA 0.309 4.859 4.550 -0.001 0.000 0.334 117 Y C 0.379 176.295 175.900 0.027 0.000 1.199 117 Y CA 0.362 58.470 58.100 0.014 0.000 1.425 117 Y CB 0.436 38.908 38.460 0.019 0.000 1.291 117 Y HN 0.577 nan 8.280 nan 0.000 0.562 118 S N 7.552 122.719 115.700 -0.888 0.000 2.649 118 S HA 0.150 4.619 4.470 -0.001 0.000 0.274 118 S C 0.444 174.482 174.600 -0.937 0.000 1.176 118 S CA -0.627 57.159 58.200 -0.689 0.000 0.988 118 S CB -0.053 62.932 63.200 -0.358 0.000 1.071 118 S HN 0.928 nan 8.310 nan 0.000 0.478 119 W N 4.689 125.505 121.300 -0.807 0.000 2.321 119 W HA -0.100 4.559 4.660 -0.001 0.000 0.306 119 W C 1.328 177.711 176.519 -0.227 0.000 1.217 119 W CA 1.761 58.872 57.345 -0.391 0.000 1.257 119 W CB -1.695 27.722 29.460 -0.071 0.000 1.145 119 W HN 0.751 nan 8.180 nan 0.000 0.509 120 A N 1.255 123.208 122.820 -1.446 0.000 1.877 120 A HA -0.254 4.066 4.320 -0.001 0.000 0.216 120 A C 2.154 179.384 177.584 -0.590 0.000 1.186 120 A CA 2.038 53.330 52.037 -1.243 0.000 0.620 120 A CB -1.187 17.082 19.000 -1.218 0.000 0.822 120 A HN 0.455 nan 8.150 nan 0.000 0.443 121 E N -0.278 119.642 120.200 -0.467 0.000 2.153 121 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 121 E C 2.136 178.608 176.600 -0.215 0.000 0.988 121 E CA 0.809 57.037 56.400 -0.287 0.000 0.811 121 E CB -0.182 29.379 29.700 -0.232 0.000 0.746 121 E HN 0.559 nan 8.360 nan 0.000 0.466 122 A N 1.107 123.787 122.820 -0.233 0.000 1.877 122 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 122 A C 2.120 179.663 177.584 -0.067 0.000 1.186 122 A CA 1.092 53.073 52.037 -0.094 0.000 0.620 122 A CB -0.537 18.465 19.000 0.003 0.000 0.822 122 A HN 0.258 nan 8.150 nan 0.000 0.443 123 I N -0.889 119.616 120.570 -0.108 0.000 2.179 123 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 123 I C 2.829 178.896 176.117 -0.084 0.000 1.088 123 I CA 1.498 62.753 61.300 -0.075 0.000 1.357 123 I CB -0.339 37.602 38.000 -0.099 0.000 1.051 123 I HN 0.374 nan 8.210 nan 0.000 0.409 124 S N 0.912 116.534 115.700 -0.130 0.000 2.359 124 S HA -0.167 4.302 4.470 -0.001 0.000 0.224 124 S C 2.039 176.601 174.600 -0.065 0.000 1.035 124 S CA 1.482 59.620 58.200 -0.103 0.000 1.018 124 S CB -0.295 62.828 63.200 -0.128 0.000 0.876 124 S HN 0.289 nan 8.310 nan 0.000 0.448 125 L N 0.787 121.974 121.223 -0.061 0.000 2.056 125 L HA -0.079 4.261 4.340 -0.001 0.000 0.207 125 L C 2.376 179.235 176.870 -0.018 0.000 1.078 125 L CA 1.043 55.863 54.840 -0.033 0.000 0.749 125 L CB -0.519 41.525 42.059 -0.025 0.000 0.901 125 L HN 0.325 nan 8.230 nan 0.000 0.433 126 L N -0.695 120.520 121.223 -0.014 0.000 2.079 126 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 126 L C 2.677 179.545 176.870 -0.003 0.000 1.081 126 L CA 1.202 56.042 54.840 -0.001 0.000 0.752 126 L CB -0.497 41.568 42.059 0.009 0.000 0.896 126 L HN 0.193 nan 8.230 nan 0.000 0.433 127 R N -0.020 120.473 120.500 -0.012 0.000 2.280 127 R HA -0.040 4.300 4.340 -0.001 0.000 0.207 127 R C 0.405 176.699 176.300 -0.009 0.000 1.043 127 R CA 0.494 56.588 56.100 -0.010 0.000 1.006 127 R CB -0.164 30.126 30.300 -0.018 0.000 0.885 127 R HN 0.348 nan 8.270 nan 0.000 0.467 128 N N 1.105 119.799 118.700 -0.011 0.000 2.453 128 N HA 0.049 4.788 4.740 -0.001 0.000 0.270 128 N C -0.678 174.832 175.510 -0.000 0.000 1.195 128 N CA -0.087 52.959 53.050 -0.006 0.000 0.902 128 N CB 0.291 38.772 38.487 -0.010 0.000 1.186 128 N HN 0.030 nan 8.380 nan 0.000 0.510 129 N N 0.042 118.742 118.700 0.001 0.000 2.693 129 N HA -0.229 4.511 4.740 -0.001 0.000 0.249 129 N C -0.381 175.128 175.510 -0.000 0.000 1.119 129 N CA 0.768 53.819 53.050 0.003 0.000 0.717 129 N CB -0.753 37.737 38.487 0.006 0.000 1.071 129 N HN 0.265 nan 8.380 nan 0.000 0.555 130 R N 0.164 120.663 120.500 -0.002 0.000 2.297 130 R HA 0.453 4.792 4.340 -0.001 0.000 0.308 130 R C -0.145 176.149 176.300 -0.009 0.000 1.029 130 R CA -0.625 55.471 56.100 -0.007 0.000 0.929 130 R CB 1.014 31.314 30.300 0.001 0.000 1.046 130 R HN -0.039 nan 8.270 nan 0.000 0.461 131 V N 4.685 124.584 119.914 -0.025 0.000 2.508 131 V HA 0.157 4.276 4.120 -0.001 0.000 0.281 131 V C -0.146 175.944 176.094 -0.006 0.000 1.041 131 V CA -0.345 61.945 62.300 -0.017 0.000 1.016 131 V CB 1.429 33.231 31.823 -0.035 0.000 0.984 131 V HN 0.395 nan 8.190 nan 0.000 0.478 132 V N 7.505 127.428 119.914 0.014 0.000 2.328 132 V HA 0.413 4.532 4.120 -0.001 0.000 0.278 132 V C 0.033 176.152 176.094 0.041 0.000 1.021 132 V CA -0.351 61.969 62.300 0.034 0.000 0.838 132 V CB 1.249 33.101 31.823 0.049 0.000 0.999 132 V HN 0.643 nan 8.190 nan 0.000 0.447 133 I N 6.233 126.827 120.570 0.040 0.000 2.342 133 I HA 0.350 4.519 4.170 -0.001 0.000 0.291 133 I C -0.281 175.865 176.117 0.049 0.000 1.010 133 I CA -0.112 61.210 61.300 0.037 0.000 1.308 133 I CB 0.952 38.970 38.000 0.030 0.000 1.400 133 I HN 0.354 nan 8.210 nan 0.000 0.488 134 L N 6.392 127.635 121.223 0.033 0.000 2.276 134 L HA 0.469 4.808 4.340 -0.001 0.000 0.286 134 L C -0.106 176.753 176.870 -0.018 0.000 1.024 134 L CA -0.132 54.716 54.840 0.013 0.000 0.826 134 L CB 1.085 43.126 42.059 -0.030 0.000 1.211 134 L HN 0.589 nan 8.230 nan 0.000 0.422 135 S N 1.649 117.343 115.700 -0.009 0.000 2.704 135 S HA 0.716 5.185 4.470 -0.001 0.000 0.305 135 S C 0.729 175.311 174.600 -0.030 0.000 1.107 135 S CA 0.093 58.286 58.200 -0.012 0.000 0.993 135 S CB 1.827 65.032 63.200 0.007 0.000 1.110 135 S HN 0.812 nan 8.310 nan 0.000 0.534 136 A N 0.038 122.846 122.820 -0.021 0.000 2.860 136 A HA 0.028 4.347 4.320 -0.001 0.000 0.267 136 A C 1.420 178.981 177.584 -0.039 0.000 1.421 136 A CA 1.353 53.375 52.037 -0.025 0.000 0.831 136 A CB -2.256 16.727 19.000 -0.028 0.000 1.041 136 A HN 2.485 nan 8.150 nan 0.000 0.623 137 G N -1.103 107.670 108.800 -0.044 0.000 2.672 137 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.324 137 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.324 137 G C 1.594 176.425 174.900 -0.116 0.000 1.286 137 G CA 2.473 47.539 45.100 -0.056 0.000 1.004 137 G HN 2.325 nan 8.290 nan 0.000 0.548 138 T N -1.611 112.876 114.554 -0.112 0.000 3.100 138 T HA 0.431 4.781 4.350 -0.001 0.000 0.253 138 T C 2.409 177.021 174.700 -0.147 0.000 1.118 138 T CA 1.665 63.647 62.100 -0.196 0.000 1.058 138 T CB 0.227 68.890 68.868 -0.342 0.000 0.953 138 T HN 2.758 nan 8.240 nan 0.000 0.515 139 G N 1.221 109.975 108.800 -0.076 0.000 2.234 139 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.235 139 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.235 139 G C -0.032 174.871 174.900 0.006 0.000 0.997 139 G CA -0.112 44.964 45.100 -0.040 0.000 0.623 139 G HN 0.622 nan 8.290 nan 0.000 0.514 140 N N 1.271 119.983 118.700 0.020 0.000 2.404 140 N HA 0.621 5.360 4.740 -0.001 0.000 0.297 140 N C -2.911 172.670 175.510 0.118 0.000 1.163 140 N CA -1.187 51.927 53.050 0.107 0.000 0.864 140 N CB 2.073 40.673 38.487 0.188 0.000 1.247 140 N HN 0.084 nan 8.380 nan 0.000 0.510 141 P HA 0.377 nan 4.420 nan 0.000 0.278 141 P C -0.473 176.581 177.300 -0.410 0.000 1.258 141 P CA -0.210 62.595 63.100 -0.491 0.000 0.811 141 P CB 0.306 31.296 31.700 -1.184 0.000 1.063 142 F N -3.461 116.466 119.950 -0.039 0.000 2.926 142 F HA -0.178 4.348 4.527 -0.001 0.000 0.288 142 F C -0.414 175.122 175.800 -0.440 0.000 0.756 142 F CA 0.328 58.197 58.000 -0.218 0.000 1.292 142 F CB -3.057 35.767 39.000 -0.294 0.000 1.482 142 F HN 0.101 nan 8.300 nan 0.000 0.400 143 F N 0.012 120.021 119.950 0.099 0.000 2.518 143 F HA 0.538 5.065 4.527 -0.001 0.000 0.323 143 F C 0.847 176.675 175.800 0.047 0.000 1.129 143 F CA -0.795 57.245 58.000 0.067 0.000 0.920 143 F CB 1.606 40.627 39.000 0.034 0.000 1.160 143 F HN -0.003 nan 8.300 nan 0.000 0.440 144 T N -1.641 113.037 114.554 0.206 0.000 2.766 144 T HA 0.102 4.452 4.350 -0.001 0.000 0.295 144 T C 1.143 175.915 174.700 0.120 0.000 1.024 144 T CA -0.393 61.788 62.100 0.135 0.000 1.018 144 T CB 1.046 69.977 68.868 0.105 0.000 1.002 144 T HN 0.621 nan 8.240 nan 0.000 0.532 145 T N 0.811 115.415 114.554 0.084 0.000 2.833 145 T HA -0.090 4.260 4.350 -0.001 0.000 0.269 145 T C 1.470 176.202 174.700 0.054 0.000 1.054 145 T CA 1.300 63.435 62.100 0.059 0.000 1.135 145 T CB -0.468 68.429 68.868 0.049 0.000 0.869 145 T HN 0.644 nan 8.240 nan 0.000 0.466 146 D N 1.191 121.633 120.400 0.069 0.000 2.092 146 D HA -0.061 4.578 4.640 -0.001 0.000 0.193 146 D C 2.438 178.781 176.300 0.071 0.000 0.994 146 D CA 1.052 55.095 54.000 0.072 0.000 0.828 146 D CB -0.532 40.322 40.800 0.090 0.000 0.963 146 D HN 0.224 nan 8.370 nan 0.000 0.450 147 S N 0.302 116.062 115.700 0.101 0.000 2.374 147 S HA -0.208 4.261 4.470 -0.001 0.000 0.227 147 S C 2.038 176.648 174.600 0.017 0.000 1.037 147 S CA 1.356 59.618 58.200 0.102 0.000 1.024 147 S CB -0.232 63.109 63.200 0.235 0.000 0.861 147 S HN 0.396 nan 8.310 nan 0.000 0.456 148 A N 1.181 124.005 122.820 0.006 0.000 1.898 148 A HA 0.189 4.509 4.320 -0.001 0.000 0.216 148 A C 2.345 179.891 177.584 -0.065 0.000 1.181 148 A CA 1.605 53.606 52.037 -0.061 0.000 0.620 148 A CB -1.027 17.941 19.000 -0.053 0.000 0.819 148 A HN 0.520 nan 8.150 nan 0.000 0.442 149 A N -0.742 122.064 122.820 -0.023 0.000 1.877 149 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 149 A C 2.325 179.894 177.584 -0.027 0.000 1.186 149 A CA 1.788 53.815 52.037 -0.017 0.000 0.620 149 A CB -1.285 17.723 19.000 0.013 0.000 0.822 149 A HN 0.608 nan 8.150 nan 0.000 0.443 150 C N -1.348 117.938 119.300 -0.023 0.000 2.453 150 C HA -0.017 4.442 4.460 -0.001 0.000 0.277 150 C C 2.545 177.484 174.990 -0.084 0.000 1.262 150 C CA 0.948 59.941 59.018 -0.041 0.000 1.718 150 C CB -1.494 26.229 27.740 -0.028 0.000 2.031 150 C HN 0.703 nan 8.230 nan 0.000 0.480 151 L N 1.439 122.601 121.223 -0.102 0.000 1.989 151 L HA -0.150 4.189 4.340 -0.001 0.000 0.211 151 L C 2.654 179.449 176.870 -0.125 0.000 1.071 151 L CA 2.025 56.775 54.840 -0.149 0.000 0.749 151 L CB -0.644 41.310 42.059 -0.175 0.000 0.890 151 L HN 0.157 nan 8.230 nan 0.000 0.431 152 R N 0.316 120.747 120.500 -0.114 0.000 2.073 152 R HA -0.047 4.292 4.340 -0.001 0.000 0.234 152 R C 2.296 178.594 176.300 -0.003 0.000 1.134 152 R CA 1.262 57.321 56.100 -0.068 0.000 0.952 152 R CB -1.889 28.349 30.300 -0.103 0.000 0.850 152 R HN 0.587 nan 8.270 nan 0.000 0.433 153 G N 1.427 110.212 108.800 -0.025 0.000 2.529 153 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.219 153 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.219 153 G C 1.644 176.534 174.900 -0.017 0.000 1.177 153 G CA 1.111 46.203 45.100 -0.015 0.000 0.773 153 G HN 0.303 nan 8.290 nan 0.000 0.573 154 I N 0.420 120.951 120.570 -0.065 0.000 2.226 154 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 154 I C 2.787 178.870 176.117 -0.056 0.000 1.100 154 I CA 1.314 62.554 61.300 -0.101 0.000 1.374 154 I CB -0.298 37.544 38.000 -0.264 0.000 1.057 154 I HN 0.266 nan 8.210 nan 0.000 0.413 155 E N 1.097 121.285 120.200 -0.020 0.000 2.047 155 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 155 E C 2.109 178.849 176.600 0.233 0.000 0.987 155 E CA 1.563 58.004 56.400 0.069 0.000 0.799 155 E CB -0.173 29.634 29.700 0.178 0.000 0.752 155 E HN 0.636 nan 8.360 nan 0.000 0.449 156 I N -1.108 119.587 120.570 0.208 0.000 3.564 156 I HA 0.072 4.241 4.170 -0.001 0.000 0.294 156 I C -0.466 175.731 176.117 0.135 0.000 1.289 156 I CA 0.300 61.718 61.300 0.198 0.000 1.325 156 I CB -0.315 37.778 38.000 0.155 0.000 1.039 156 I HN -0.030 nan 8.210 nan 0.000 0.474 157 E N 1.024 121.288 120.200 0.106 0.000 2.320 157 E HA -0.183 4.166 4.350 -0.001 0.000 0.234 157 E C 0.362 176.996 176.600 0.056 0.000 1.183 157 E CA 0.183 56.629 56.400 0.076 0.000 0.713 157 E CB -1.317 28.443 29.700 0.100 0.000 1.226 157 E HN 0.765 nan 8.360 nan 0.000 0.382 158 A N 0.313 123.155 122.820 0.036 0.000 2.386 158 A HA 0.293 4.612 4.320 -0.001 0.000 0.248 158 A C 0.865 178.451 177.584 0.003 0.000 1.082 158 A CA 0.328 52.372 52.037 0.012 0.000 0.789 158 A CB 0.320 19.314 19.000 -0.011 0.000 1.025 158 A HN 0.420 nan 8.150 nan 0.000 0.490 159 N N -0.871 117.823 118.700 -0.009 0.000 2.376 159 N HA 0.193 4.932 4.740 -0.001 0.000 0.177 159 N C -0.142 175.313 175.510 -0.091 0.000 1.024 159 N CA 0.894 53.953 53.050 0.016 0.000 0.893 159 N CB 0.443 39.016 38.487 0.143 0.000 0.980 159 N HN 0.401 nan 8.380 nan 0.000 0.439 160 V N 0.143 119.921 119.914 -0.227 0.000 3.167 160 V HA 0.309 4.429 4.120 -0.001 0.000 0.293 160 V C -1.687 174.289 176.094 -0.197 0.000 1.379 160 V CA -0.827 61.296 62.300 -0.295 0.000 1.019 160 V CB 2.162 33.536 31.823 -0.748 0.000 1.115 160 V HN -0.320 nan 8.190 nan 0.000 0.442 161 V N 6.527 126.378 119.914 -0.104 0.000 2.370 161 V HA 0.478 4.598 4.120 -0.001 0.000 0.279 161 V C -0.076 176.014 176.094 -0.006 0.000 1.029 161 V CA -0.447 61.829 62.300 -0.040 0.000 0.870 161 V CB 1.413 33.238 31.823 0.003 0.000 0.984 161 V HN 0.648 nan 8.190 nan 0.000 0.451 162 L N 5.307 126.548 121.223 0.029 0.000 2.314 162 L HA 0.432 4.772 4.340 -0.001 0.000 0.275 162 L C 0.561 177.583 176.870 0.254 0.000 1.068 162 L CA -0.287 54.646 54.840 0.155 0.000 0.894 162 L CB 0.604 42.738 42.059 0.126 0.000 1.275 162 L HN 0.595 nan 8.230 nan 0.000 0.432 163 K N 3.307 123.828 120.400 0.203 0.000 2.237 163 K HA 0.319 4.638 4.320 -0.001 0.000 0.283 163 K C 0.180 176.763 176.600 -0.028 0.000 1.080 163 K CA -0.321 56.028 56.287 0.103 0.000 0.965 163 K CB 0.498 33.047 32.500 0.081 0.000 1.098 163 K HN 0.634 nan 8.250 nan 0.000 0.434 164 A N 3.877 126.610 122.820 -0.144 0.000 2.396 164 A HA 0.208 4.527 4.320 -0.001 0.000 0.279 164 A C 0.256 177.616 177.584 -0.373 0.000 1.165 164 A CA -0.199 51.464 52.037 -0.623 0.000 0.824 164 A CB 0.128 18.905 19.000 -0.372 0.000 1.100 164 A HN 0.819 nan 8.150 nan 0.000 0.516 165 T N -0.252 114.054 114.554 -0.413 0.000 2.858 165 T HA 0.500 4.850 4.350 -0.001 0.000 0.285 165 T C 0.614 175.219 174.700 -0.158 0.000 1.052 165 T CA -0.652 61.333 62.100 -0.192 0.000 1.009 165 T CB 1.247 70.055 68.868 -0.100 0.000 1.241 165 T HN 0.414 nan 8.240 nan 0.000 0.542 166 K N -0.369 119.988 120.400 -0.072 0.000 2.365 166 K HA 0.320 4.639 4.320 -0.001 0.000 0.197 166 K C 0.316 176.915 176.600 -0.001 0.000 1.042 166 K CA 0.140 56.404 56.287 -0.038 0.000 0.987 166 K CB 0.171 32.659 32.500 -0.020 0.000 0.779 166 K HN 0.322 nan 8.250 nan 0.000 0.484 167 V N 1.281 121.209 119.914 0.024 0.000 2.834 167 V HA 0.043 4.162 4.120 -0.001 0.000 0.313 167 V C 0.148 176.327 176.094 0.143 0.000 1.060 167 V CA -0.601 61.767 62.300 0.113 0.000 0.989 167 V CB 1.657 33.582 31.823 0.169 0.000 1.041 167 V HN 0.037 nan 8.190 nan 0.000 0.459 168 D N 1.771 122.335 120.400 0.274 0.000 3.060 168 D HA 0.446 5.085 4.640 -0.001 0.000 0.245 168 D C 0.455 176.811 176.300 0.092 0.000 1.274 168 D CA 1.216 55.343 54.000 0.211 0.000 0.864 168 D CB -0.287 40.662 40.800 0.249 0.000 1.073 168 D HN 0.894 nan 8.370 nan 0.000 0.473 169 G N -0.923 107.909 108.800 0.052 0.000 2.352 169 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.324 169 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.324 169 G C -1.078 173.751 174.900 -0.117 0.000 1.249 169 G CA -0.414 44.641 45.100 -0.075 0.000 1.053 169 G HN 0.142 nan 8.290 nan 0.000 0.492 170 V N 0.709 120.528 119.914 -0.158 0.000 2.407 170 V HA 0.671 4.791 4.120 -0.001 0.000 0.278 170 V C -0.232 175.816 176.094 -0.077 0.000 1.037 170 V CA -0.235 62.041 62.300 -0.041 0.000 0.900 170 V CB 0.863 32.676 31.823 -0.018 0.000 0.983 170 V HN 0.562 nan 8.190 nan 0.000 0.459 171 F N 2.295 122.356 119.950 0.186 0.000 2.450 171 F HA 0.513 5.040 4.527 -0.001 0.000 0.332 171 F C 1.253 177.192 175.800 0.232 0.000 1.093 171 F CA -0.539 57.565 58.000 0.174 0.000 1.003 171 F CB 1.832 40.877 39.000 0.076 0.000 1.151 171 F HN 0.666 nan 8.300 nan 0.000 0.474 178 D N -0.554 119.808 120.400 -0.065 0.000 2.722 178 D HA 0.194 4.834 4.640 -0.001 0.000 0.231 178 D C -2.026 174.244 176.300 -0.049 0.000 1.218 178 D CA -0.797 53.176 54.000 -0.045 0.000 0.753 178 D CB 1.647 42.429 40.800 -0.030 0.000 1.471 178 D HN -0.109 nan 8.370 nan 0.000 0.455 179 P HA 0.074 nan 4.420 nan 0.000 0.216 179 P C 0.064 177.350 177.300 -0.023 0.000 1.153 179 P CA 0.595 63.678 63.100 -0.028 0.000 0.844 179 P CB 0.204 31.893 31.700 -0.019 0.000 0.787 180 T N 0.057 114.602 114.554 -0.015 0.000 2.910 180 T HA 0.658 5.008 4.350 -0.001 0.000 0.323 180 T C -0.948 173.753 174.700 0.001 0.000 1.091 180 T CA -0.449 61.647 62.100 -0.007 0.000 0.960 180 T CB -0.823 68.044 68.868 -0.003 0.000 1.024 180 T HN 0.131 nan 8.240 nan 0.000 0.509 181 A N 4.047 126.872 122.820 0.008 0.000 2.491 181 A HA 0.647 4.966 4.320 -0.001 0.000 0.293 181 A C -0.283 177.366 177.584 0.108 0.000 1.047 181 A CA -0.811 51.254 52.037 0.047 0.000 0.735 181 A CB 1.469 20.476 19.000 0.011 0.000 1.281 181 A HN 0.637 nan 8.150 nan 0.000 0.398 182 T N 2.698 117.322 114.554 0.117 0.000 2.856 182 T HA 0.528 4.877 4.350 -0.001 0.000 0.283 182 T C 0.106 174.855 174.700 0.082 0.000 1.008 182 T CA -0.423 61.736 62.100 0.097 0.000 0.997 182 T CB 1.431 70.257 68.868 -0.069 0.000 0.992 182 T HN 0.739 nan 8.240 nan 0.000 0.454 183 M N 3.837 123.446 119.600 0.015 0.000 2.227 183 M HA 0.271 4.751 4.480 -0.001 0.000 0.349 183 M C -0.929 175.200 176.300 -0.285 0.000 1.443 183 M CA -0.353 54.657 55.300 -0.483 0.000 1.110 183 M CB 0.063 32.321 32.600 -0.569 0.000 1.773 183 M HN 0.630 nan 8.290 nan 0.000 0.463 184 Y N 3.030 123.195 120.300 -0.226 0.000 2.546 184 Y HA -0.104 4.445 4.550 -0.001 0.000 0.351 184 Y C 1.284 177.111 175.900 -0.120 0.000 1.266 184 Y CA 0.658 58.684 58.100 -0.124 0.000 1.487 184 Y CB 0.447 38.851 38.460 -0.094 0.000 1.365 184 Y HN 0.697 nan 8.280 nan 0.000 0.642 185 E N -0.504 119.761 120.200 0.109 0.000 2.414 185 E HA 0.073 4.422 4.350 -0.001 0.000 0.208 185 E C -0.524 176.105 176.600 0.049 0.000 0.820 185 E CA 0.071 56.497 56.400 0.043 0.000 1.143 185 E CB 0.749 30.461 29.700 0.021 0.000 1.150 185 E HN 0.648 nan 8.360 nan 0.000 0.540 186 Q N 0.270 120.113 119.800 0.071 0.000 2.426 186 Q HA 0.473 4.812 4.340 -0.001 0.000 0.278 186 Q C -1.959 174.048 176.000 0.012 0.000 1.007 186 Q CA -0.538 55.281 55.803 0.027 0.000 0.850 186 Q CB 1.457 30.203 28.738 0.012 0.000 1.427 186 Q HN 0.055 nan 8.270 nan 0.000 0.391 187 L N 0.774 121.962 121.223 -0.058 0.000 2.301 187 L HA 0.751 5.090 4.340 -0.001 0.000 0.249 187 L C -0.537 176.247 176.870 -0.144 0.000 1.069 187 L CA -0.850 53.926 54.840 -0.106 0.000 0.865 187 L CB 2.695 44.645 42.059 -0.182 0.000 1.467 187 L HN 0.915 nan 8.230 nan 0.000 0.419 188 T N -4.180 110.293 114.554 -0.135 0.000 2.924 188 T HA 0.418 4.767 4.350 -0.001 0.000 0.291 188 T C 0.730 175.368 174.700 -0.103 0.000 1.045 188 T CA -0.509 61.469 62.100 -0.204 0.000 1.015 188 T CB 0.932 69.745 68.868 -0.091 0.000 1.103 188 T HN 0.417 nan 8.240 nan 0.000 0.496 189 Y N 0.917 121.277 120.300 0.101 0.000 2.114 189 Y HA -0.156 4.393 4.550 -0.001 0.000 0.282 189 Y C 3.238 179.289 175.900 0.252 0.000 1.165 189 Y CA 1.688 59.917 58.100 0.214 0.000 1.148 189 Y CB -0.737 37.702 38.460 -0.036 0.000 0.972 189 Y HN 0.619 nan 8.280 nan 0.000 0.504 190 S N -0.278 115.576 115.700 0.257 0.000 2.368 190 S HA -0.245 4.225 4.470 -0.001 0.000 0.225 190 S C 1.865 176.521 174.600 0.092 0.000 1.030 190 S CA 1.491 59.785 58.200 0.157 0.000 0.999 190 S CB -0.338 62.924 63.200 0.103 0.000 0.844 190 S HN 0.486 nan 8.310 nan 0.000 0.459 191 E N 0.513 120.744 120.200 0.051 0.000 2.153 191 E HA -0.110 4.239 4.350 -0.001 0.000 0.194 191 E C 1.770 178.341 176.600 -0.049 0.000 0.988 191 E CA 0.876 57.272 56.400 -0.007 0.000 0.811 191 E CB 0.048 29.724 29.700 -0.040 0.000 0.746 191 E HN 0.293 nan 8.360 nan 0.000 0.466 192 V N 0.737 120.639 119.914 -0.020 0.000 2.407 192 V HA -0.196 3.924 4.120 -0.001 0.000 0.245 192 V C 2.233 178.239 176.094 -0.148 0.000 1.041 192 V CA 1.125 63.354 62.300 -0.118 0.000 1.040 192 V CB -0.303 31.455 31.823 -0.109 0.000 0.671 192 V HN 0.315 nan 8.190 nan 0.000 0.455 193 L N -0.148 121.040 121.223 -0.058 0.000 2.056 193 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 193 L C 2.564 179.414 176.870 -0.033 0.000 1.078 193 L CA 1.865 56.673 54.840 -0.054 0.000 0.749 193 L CB -0.578 41.510 42.059 0.048 0.000 0.901 193 L HN 0.395 nan 8.230 nan 0.000 0.433 194 E N 0.983 121.178 120.200 -0.008 0.000 2.031 194 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 194 E C 1.738 178.330 176.600 -0.015 0.000 0.994 194 E CA 1.309 57.708 56.400 -0.003 0.000 0.800 194 E CB 0.143 29.849 29.700 0.010 0.000 0.752 194 E HN 0.350 nan 8.360 nan 0.000 0.447 195 K N 0.582 120.963 120.400 -0.032 0.000 2.551 195 K HA -0.010 4.310 4.320 -0.001 0.000 0.192 195 K C -0.497 176.081 176.600 -0.038 0.000 1.027 195 K CA 0.273 56.545 56.287 -0.026 0.000 1.059 195 K CB 0.088 32.566 32.500 -0.037 0.000 0.831 195 K HN 0.191 nan 8.250 nan 0.000 0.508 196 E N 1.092 121.258 120.200 -0.057 0.000 2.183 196 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 196 E C -0.910 175.645 176.600 -0.076 0.000 1.364 196 E CA 0.192 56.552 56.400 -0.066 0.000 0.700 196 E CB -1.341 28.337 29.700 -0.036 0.000 1.106 196 E HN 0.339 nan 8.360 nan 0.000 0.347 197 L N 0.656 121.804 121.223 -0.125 0.000 2.325 197 L HA 0.304 4.643 4.340 -0.001 0.000 0.279 197 L C 0.814 177.598 176.870 -0.144 0.000 1.054 197 L CA -0.518 54.252 54.840 -0.118 0.000 0.804 197 L CB 1.162 43.122 42.059 -0.165 0.000 1.200 197 L HN 0.044 nan 8.230 nan 0.000 0.436 198 K N 2.240 122.592 120.400 -0.080 0.000 2.150 198 K HA 0.219 4.538 4.320 -0.001 0.000 0.261 198 K C 0.148 176.714 176.600 -0.058 0.000 1.127 198 K CA -0.217 56.027 56.287 -0.072 0.000 0.989 198 K CB 0.638 33.123 32.500 -0.025 0.000 1.475 198 K HN 0.502 nan 8.250 nan 0.000 0.391 199 V N 4.441 124.290 119.914 -0.108 0.000 2.436 199 V HA 0.083 4.203 4.120 -0.001 0.000 0.240 199 V C 0.733 176.847 176.094 0.034 0.000 1.040 199 V CA 0.977 63.262 62.300 -0.025 0.000 1.052 199 V CB -0.203 31.618 31.823 -0.003 0.000 0.707 199 V HN 0.852 nan 8.190 nan 0.000 0.469 200 M N -1.812 117.802 119.600 0.024 0.000 2.833 200 M HA 0.496 4.975 4.480 -0.001 0.000 0.270 200 M C -1.392 174.944 176.300 0.061 0.000 1.209 200 M CA -0.920 54.426 55.300 0.076 0.000 0.826 200 M CB 1.286 33.978 32.600 0.153 0.000 1.657 200 M HN 0.007 nan 8.290 nan 0.000 0.492 201 D N 1.246 121.690 120.400 0.072 0.000 2.703 201 D HA -0.081 4.559 4.640 -0.001 0.000 0.225 201 D C 0.516 176.878 176.300 0.103 0.000 1.119 201 D CA 0.268 54.309 54.000 0.068 0.000 0.845 201 D CB 0.924 41.772 40.800 0.080 0.000 1.182 201 D HN 0.725 nan 8.370 nan 0.000 0.493 202 L N 4.611 125.874 121.223 0.067 0.000 2.083 202 L HA -0.054 4.286 4.340 -0.001 0.000 0.209 202 L C 2.130 179.091 176.870 0.151 0.000 1.083 202 L CA 2.457 57.355 54.840 0.096 0.000 0.752 202 L CB -0.932 41.151 42.059 0.041 0.000 0.899 202 L HN 0.589 nan 8.230 nan 0.000 0.433 203 A N -0.389 122.500 122.820 0.116 0.000 1.877 203 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 203 A C 2.469 180.147 177.584 0.158 0.000 1.186 203 A CA 1.804 53.919 52.037 0.130 0.000 0.620 203 A CB -1.210 17.862 19.000 0.121 0.000 0.822 203 A HN 0.582 nan 8.150 nan 0.000 0.443 204 A N -1.287 121.633 122.820 0.168 0.000 1.902 204 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 204 A C 2.062 179.735 177.584 0.148 0.000 1.181 204 A CA 1.631 53.758 52.037 0.150 0.000 0.623 204 A CB -0.748 18.341 19.000 0.148 0.000 0.818 204 A HN 0.615 nan 8.150 nan 0.000 0.443 205 F N 1.481 121.458 119.950 0.046 0.000 2.134 205 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 205 F C 2.550 178.350 175.800 -0.000 0.000 1.097 205 F CA 2.278 60.304 58.000 0.044 0.000 1.264 205 F CB -0.616 38.418 39.000 0.057 0.000 1.001 205 F HN 0.228 nan 8.300 nan 0.000 0.479 206 T N 1.108 115.739 114.554 0.128 0.000 2.720 206 T HA -0.227 4.123 4.350 -0.001 0.000 0.268 206 T C 1.869 176.522 174.700 -0.079 0.000 1.037 206 T CA 1.485 63.592 62.100 0.011 0.000 1.144 206 T CB -0.632 68.280 68.868 0.072 0.000 0.864 206 T HN 0.179 nan 8.240 nan 0.000 0.444 207 L N 1.334 122.547 121.223 -0.016 0.000 2.017 207 L HA 0.034 4.373 4.340 -0.001 0.000 0.208 207 L C 2.645 179.495 176.870 -0.033 0.000 1.073 207 L CA 1.891 56.742 54.840 0.019 0.000 0.745 207 L CB -1.116 40.950 42.059 0.010 0.000 0.894 207 L HN 0.249 nan 8.230 nan 0.000 0.432 208 A N -0.618 122.097 122.820 -0.175 0.000 1.898 208 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 208 A C 2.524 179.762 177.584 -0.576 0.000 1.181 208 A CA 1.604 53.484 52.037 -0.263 0.000 0.620 208 A CB -0.637 18.223 19.000 -0.233 0.000 0.819 208 A HN 0.483 nan 8.150 nan 0.000 0.442 209 R N -0.026 119.916 120.500 -0.929 0.000 2.082 209 R HA -0.194 4.146 4.340 -0.001 0.000 0.234 209 R C 1.119 177.003 176.300 -0.693 0.000 1.136 209 R CA 2.128 57.394 56.100 -1.391 0.000 0.935 209 R CB -0.617 29.133 30.300 -0.916 0.000 0.842 209 R HN 0.376 nan 8.270 nan 0.000 0.430 210 D N -0.414 119.746 120.400 -0.400 0.000 2.309 210 D HA -0.108 4.531 4.640 -0.001 0.000 0.212 210 D C 0.625 176.633 176.300 -0.487 0.000 0.968 210 D CA 1.204 54.991 54.000 -0.356 0.000 0.882 210 D CB -0.080 40.541 40.800 -0.298 0.000 0.918 210 D HN 0.529 nan 8.370 nan 0.000 0.503 211 H N -0.665 118.272 119.070 -0.222 0.000 2.674 211 H HA 0.276 4.831 4.556 -0.001 0.000 0.274 211 H C -0.154 175.100 175.328 -0.125 0.000 1.121 211 H CA -0.334 55.627 56.048 -0.145 0.000 1.132 211 H CB 0.414 30.104 29.762 -0.119 0.000 1.606 211 H HN -0.146 nan 8.280 nan 0.000 0.558 212 K N 0.510 120.841 120.400 -0.115 0.000 3.077 212 K HA -0.196 4.124 4.320 -0.001 0.000 0.264 212 K C -0.758 175.892 176.600 0.084 0.000 1.008 212 K CA 0.103 56.392 56.287 0.004 0.000 0.740 212 K CB -1.176 31.352 32.500 0.047 0.000 1.273 212 K HN 0.169 nan 8.250 nan 0.000 0.477 213 L N 0.983 122.230 121.223 0.039 0.000 2.259 213 L HA 0.318 4.658 4.340 -0.001 0.000 0.288 213 L C -2.334 174.620 176.870 0.141 0.000 1.051 213 L CA -1.916 52.962 54.840 0.062 0.000 0.824 213 L CB 0.642 42.702 42.059 0.001 0.000 1.206 213 L HN -0.149 nan 8.230 nan 0.000 0.429 214 P HA 0.150 nan 4.420 nan 0.000 0.265 214 P C -0.898 176.436 177.300 0.057 0.000 1.193 214 P CA 0.531 63.690 63.100 0.099 0.000 0.765 214 P CB 0.402 32.144 31.700 0.071 0.000 0.823 215 I N 3.808 124.420 120.570 0.071 0.000 2.406 215 I HA 0.389 4.559 4.170 -0.001 0.000 0.290 215 I C 0.622 176.782 176.117 0.072 0.000 0.999 215 I CA -0.639 60.706 61.300 0.075 0.000 1.124 215 I CB 1.863 39.941 38.000 0.131 0.000 1.289 215 I HN 0.092 nan 8.210 nan 0.000 0.441 216 R N 5.048 125.594 120.500 0.077 0.000 2.288 216 R HA 0.539 4.878 4.340 -0.001 0.000 0.326 216 R C -1.111 175.311 176.300 0.203 0.000 0.959 216 R CA -0.633 55.536 56.100 0.115 0.000 0.834 216 R CB 1.829 32.181 30.300 0.086 0.000 1.157 216 R HN 0.374 nan 8.270 nan 0.000 0.470 217 V N 5.866 125.884 119.914 0.174 0.000 2.461 217 V HA 0.428 4.548 4.120 -0.001 0.000 0.275 217 V C -0.057 176.186 176.094 0.249 0.000 1.047 217 V CA -0.226 62.178 62.300 0.172 0.000 0.955 217 V CB 0.171 32.049 31.823 0.091 0.000 0.988 217 V HN 0.650 nan 8.190 nan 0.000 0.471 218 F N 2.293 122.264 119.950 0.036 0.000 2.869 218 F HA 0.647 5.174 4.527 -0.001 0.000 0.325 218 F C -0.729 175.101 175.800 0.050 0.000 1.184 218 F CA -1.237 56.786 58.000 0.039 0.000 0.951 218 F CB 1.942 40.964 39.000 0.038 0.000 1.421 218 F HN 0.281 nan 8.300 nan 0.000 0.501 219 N N 1.931 120.632 118.700 0.002 0.000 2.511 219 N HA 0.265 5.004 4.740 -0.001 0.000 0.249 219 N C 0.326 175.788 175.510 -0.081 0.000 0.971 219 N CA -0.523 52.463 53.050 -0.106 0.000 0.938 219 N CB 1.562 40.086 38.487 0.061 0.000 1.131 219 N HN 0.918 nan 8.380 nan 0.000 0.505 220 M N 1.554 120.970 119.600 -0.307 0.000 2.358 220 M HA 0.020 4.500 4.480 -0.001 0.000 0.264 220 M C 0.562 176.884 176.300 0.035 0.000 1.064 220 M CA 1.120 56.373 55.300 -0.078 0.000 1.093 220 M CB -0.099 32.414 32.600 -0.146 0.000 1.401 220 M HN 0.142 nan 8.290 nan 0.000 0.440 221 N N 1.501 120.207 118.700 0.009 0.000 2.376 221 N HA 0.019 4.758 4.740 -0.001 0.000 0.177 221 N C 0.353 175.895 175.510 0.053 0.000 1.024 221 N CA 0.609 53.676 53.050 0.027 0.000 0.893 221 N CB -0.013 38.481 38.487 0.010 0.000 0.980 221 N HN 0.461 nan 8.380 nan 0.000 0.439 222 K N 2.793 123.239 120.400 0.078 0.000 2.351 222 K HA 0.115 4.435 4.320 -0.001 0.000 0.287 222 K C -2.469 174.190 176.600 0.098 0.000 1.068 222 K CA -1.460 54.881 56.287 0.090 0.000 0.998 222 K CB 0.494 33.062 32.500 0.114 0.000 0.968 222 K HN -0.106 nan 8.250 nan 0.000 0.464 223 P HA -0.049 nan 4.420 nan 0.000 0.264 223 P C 0.403 177.743 177.300 0.065 0.000 1.183 223 P CA 0.771 63.910 63.100 0.064 0.000 0.763 223 P CB 0.677 32.405 31.700 0.045 0.000 0.807 224 G N 2.726 111.564 108.800 0.063 0.000 2.196 224 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.268 224 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.268 224 G C 1.219 176.147 174.900 0.047 0.000 0.975 224 G CA 0.598 45.726 45.100 0.047 0.000 0.648 224 G HN 0.686 nan 8.290 nan 0.000 0.538 225 A N -0.459 122.416 122.820 0.091 0.000 1.933 225 A HA 0.196 4.515 4.320 -0.001 0.000 0.218 225 A C 2.374 179.937 177.584 -0.035 0.000 1.175 225 A CA 2.215 54.313 52.037 0.102 0.000 0.628 225 A CB -0.263 18.892 19.000 0.258 0.000 0.814 225 A HN 1.300 nan 8.150 nan 0.000 0.444 226 L N 0.144 121.355 121.223 -0.020 0.000 1.994 226 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 226 L C 2.519 179.293 176.870 -0.160 0.000 1.071 226 L CA 2.580 57.282 54.840 -0.230 0.000 0.745 226 L CB -0.645 41.410 42.059 -0.007 0.000 0.892 226 L HN 0.512 nan 8.230 nan 0.000 0.431 227 R N -0.627 119.839 120.500 -0.055 0.000 2.103 227 R HA -0.201 4.138 4.340 -0.001 0.000 0.242 227 R C 2.356 178.629 176.300 -0.046 0.000 1.142 227 R CA 1.832 57.911 56.100 -0.035 0.000 0.960 227 R CB -0.243 30.052 30.300 -0.008 0.000 0.858 227 R HN 0.405 nan 8.270 nan 0.000 0.439 228 R N -0.049 120.421 120.500 -0.050 0.000 2.062 228 R HA -0.047 4.292 4.340 -0.001 0.000 0.229 228 R C 2.384 178.647 176.300 -0.062 0.000 1.128 228 R CA 1.402 57.476 56.100 -0.043 0.000 0.960 228 R CB -0.465 29.823 30.300 -0.021 0.000 0.855 228 R HN 0.117 nan 8.270 nan 0.000 0.432 229 V N 1.029 120.868 119.914 -0.124 0.000 2.380 229 V HA -0.232 3.887 4.120 -0.001 0.000 0.251 229 V C 2.393 178.486 176.094 -0.001 0.000 1.063 229 V CA 1.653 63.880 62.300 -0.122 0.000 1.055 229 V CB -0.355 31.246 31.823 -0.370 0.000 0.657 229 V HN 0.132 nan 8.190 nan 0.000 0.455 230 V N -0.805 119.102 119.914 -0.012 0.000 2.379 230 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 230 V C 2.362 178.444 176.094 -0.020 0.000 1.044 230 V CA 1.554 63.900 62.300 0.077 0.000 1.036 230 V CB -0.425 31.424 31.823 0.043 0.000 0.664 230 V HN 0.430 nan 8.190 nan 0.000 0.453 231 M N -0.426 119.148 119.600 -0.042 0.000 2.539 231 M HA 0.006 4.486 4.480 -0.001 0.000 0.261 231 M C 1.920 178.161 176.300 -0.099 0.000 1.069 231 M CA 1.463 56.726 55.300 -0.062 0.000 1.081 231 M CB -1.334 31.241 32.600 -0.042 0.000 1.412 231 M HN 0.598 nan 8.290 nan 0.000 0.482 232 G N -0.047 108.684 108.800 -0.114 0.000 2.234 232 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.235 232 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.235 232 G C 0.126 174.984 174.900 -0.069 0.000 0.997 232 G CA 0.151 45.168 45.100 -0.138 0.000 0.623 232 G HN 0.473 nan 8.290 nan 0.000 0.514 233 E N 0.936 121.107 120.200 -0.049 0.000 2.458 233 E HA 0.232 4.581 4.350 -0.001 0.000 0.264 233 E C 0.245 176.836 176.600 -0.015 0.000 1.097 233 E CA 0.293 56.676 56.400 -0.028 0.000 0.973 233 E CB 0.350 30.038 29.700 -0.021 0.000 0.963 233 E HN 0.293 nan 8.360 nan 0.000 0.451 234 K N 2.664 123.060 120.400 -0.006 0.000 2.278 234 K HA 0.110 4.430 4.320 -0.001 0.000 0.289 234 K C -0.325 176.284 176.600 0.015 0.000 1.080 234 K CA 0.168 56.458 56.287 0.005 0.000 0.934 234 K CB 0.399 32.902 32.500 0.004 0.000 1.093 234 K HN 0.291 nan 8.250 nan 0.000 0.459 235 E N 1.470 121.684 120.200 0.023 0.000 2.292 235 E HA 0.288 4.637 4.350 -0.001 0.000 0.272 235 E C 0.261 176.904 176.600 0.072 0.000 0.881 235 E CA -0.227 56.201 56.400 0.048 0.000 0.754 235 E CB 2.081 31.803 29.700 0.036 0.000 1.201 235 E HN 0.726 nan 8.360 nan 0.000 0.425 236 G N 2.632 111.483 108.800 0.085 0.000 2.606 236 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.285 236 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.285 236 G C -0.181 174.741 174.900 0.036 0.000 1.311 236 G CA 0.211 45.356 45.100 0.074 0.000 0.922 236 G HN 0.482 nan 8.290 nan 0.000 0.559 237 T N 0.305 114.880 114.554 0.036 0.000 2.907 237 T HA 0.549 4.898 4.350 -0.001 0.000 0.284 237 T C 0.088 174.818 174.700 0.050 0.000 1.004 237 T CA -0.019 62.098 62.100 0.028 0.000 1.063 237 T CB 1.789 70.662 68.868 0.008 0.000 0.992 237 T HN 0.915 nan 8.240 nan 0.000 0.483 238 L N 2.911 124.156 121.223 0.036 0.000 2.334 238 L HA 0.745 5.084 4.340 -0.001 0.000 0.273 238 L C -1.381 175.481 176.870 -0.012 0.000 1.013 238 L CA -0.623 54.236 54.840 0.032 0.000 0.816 238 L CB 1.030 43.114 42.059 0.041 0.000 1.278 238 L HN 0.644 nan 8.230 nan 0.000 0.431 239 I N 4.014 124.562 120.570 -0.037 0.000 2.497 239 I HA 0.497 4.666 4.170 -0.001 0.000 0.284 239 I C -0.754 175.170 176.117 -0.322 0.000 1.060 239 I CA -0.210 60.998 61.300 -0.153 0.000 1.071 239 I CB 1.714 39.683 38.000 -0.052 0.000 1.216 239 I HN 0.739 nan 8.210 nan 0.000 0.442 240 T N 1.410 115.703 114.554 -0.435 0.000 2.778 240 T HA 0.811 5.161 4.350 -0.001 0.000 0.293 240 T C -0.736 173.709 174.700 -0.424 0.000 1.144 240 T CA -0.880 60.989 62.100 -0.385 0.000 1.010 240 T CB 3.130 71.939 68.868 -0.099 0.000 1.325 240 T HN 0.668 nan 8.240 nan 0.000 0.515 241 E N 0.000 120.143 120.200 -0.094 0.000 2.725 241 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 241 E CA 0.000 56.415 56.400 0.025 0.000 0.976 241 E CB 0.000 29.721 29.700 0.036 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440