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 3k6x_1_A DATA FIRST_RESID 13 DATA SEQUENCE IPTTENLYFQ XXXXXXXXXX XXXXXXXXEV LTVFHAGSLS VPFEELEAEF DATA SEQUENCE EAQHPGVDVQ REAAGSAQSV RKITELGKKA DVLASADYAL IPSLMVPEYA DATA SEQUENCE DWYAAFARNQ MILAYTNESK YGDEINTDNW YEILRRPDVR YGFSNPNDDP DATA SEQUENCE AGYRSQMVTQ LAESYYNDDM IYDDLMLANT GMTLTTEENG TALIHVPASE DATA SEQUENCE EISPNTSKIM LRSMEVELSS ALETGEIDYL YIYRSVAEQH GFEYVALPPA DATA SEQUENCE IDLSSLEYAD NYSKVQVEMV NGEVVTGSPI VYGVTIPNNA ENSELATEFV DATA SEQUENCE ALLLGETGQQ IFIENGQPPI VPAIAEGKDS MPEELQALVV 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.130 176.117 0.021 0.000 1.063 13 I CA 0.000 61.309 61.300 0.016 0.000 1.566 13 I CB 0.000 38.009 38.000 0.014 0.000 1.214 14 P HA 0.372 nan 4.420 nan 0.000 0.271 14 P C -0.229 177.092 177.300 0.036 0.000 1.216 14 P CA -0.062 63.056 63.100 0.030 0.000 0.776 14 P CB 0.588 32.303 31.700 0.025 0.000 0.881 15 T N -0.009 114.573 114.554 0.046 0.000 2.810 15 T HA 0.153 4.501 4.350 -0.003 0.000 0.277 15 T C 1.654 176.397 174.700 0.072 0.000 0.973 15 T CA 0.059 62.192 62.100 0.054 0.000 0.949 15 T CB 0.403 69.304 68.868 0.056 0.000 1.075 15 T HN 0.600 nan 8.240 nan 0.000 0.537 16 T N -0.918 113.686 114.554 0.083 0.000 2.833 16 T HA -0.130 4.218 4.350 -0.003 0.000 0.269 16 T C 1.465 176.262 174.700 0.162 0.000 1.054 16 T CA 1.255 63.425 62.100 0.116 0.000 1.135 16 T CB -0.440 68.487 68.868 0.098 0.000 0.869 16 T HN 0.642 nan 8.240 nan 0.000 0.466 17 E N 1.439 121.735 120.200 0.159 0.000 2.152 17 E HA -0.059 4.290 4.350 -0.003 0.000 0.192 17 E C 2.124 178.834 176.600 0.183 0.000 0.983 17 E CA 1.121 57.649 56.400 0.214 0.000 0.818 17 E CB -0.272 29.529 29.700 0.168 0.000 0.758 17 E HN 0.724 nan 8.360 nan 0.000 0.467 18 N N 0.207 118.980 118.700 0.122 0.000 2.396 18 N HA -0.047 4.692 4.740 -0.003 0.000 0.180 18 N C 1.660 177.213 175.510 0.073 0.000 1.028 18 N CA 0.415 53.520 53.050 0.092 0.000 0.893 18 N CB 0.195 38.721 38.487 0.065 0.000 0.967 18 N HN 0.073 nan 8.380 nan 0.000 0.440 19 L N -1.278 119.989 121.223 0.073 0.000 2.189 19 L HA 0.038 4.377 4.340 -0.003 0.000 0.199 19 L C 1.706 178.561 176.870 -0.026 0.000 1.074 19 L CA 0.626 55.476 54.840 0.018 0.000 0.783 19 L CB -0.326 41.743 42.059 0.015 0.000 0.955 19 L HN 0.139 nan 8.230 nan 0.000 0.460 20 Y N -0.346 119.909 120.300 -0.076 0.000 2.170 20 Y HA -0.017 4.531 4.550 -0.002 0.000 0.280 20 Y C 1.151 176.911 175.900 -0.233 0.000 1.097 20 Y CA 1.096 59.062 58.100 -0.225 0.000 1.087 20 Y CB 0.152 38.413 38.460 -0.331 0.000 1.016 20 Y HN -0.100 nan 8.280 nan 0.000 0.485 21 F N 1.584 121.691 119.950 0.261 0.000 2.833 21 F HA 0.184 4.710 4.527 -0.002 0.000 0.327 21 F C 0.546 176.419 175.800 0.122 0.000 1.184 21 F CA -0.481 57.626 58.000 0.178 0.000 1.328 21 F CB -0.755 38.334 39.000 0.147 0.000 1.440 21 F HN 0.101 nan 8.300 nan 0.000 0.569 42 V N 1.074 120.955 119.914 -0.055 0.000 2.427 42 V HA 0.407 4.525 4.120 -0.003 0.000 0.286 42 V C -0.671 175.361 176.094 -0.104 0.000 1.034 42 V CA -0.717 61.525 62.300 -0.097 0.000 0.893 42 V CB 1.070 32.814 31.823 -0.131 0.000 0.982 42 V HN 0.520 nan 8.190 nan 0.000 0.452 43 L N 5.084 126.230 121.223 -0.128 0.000 2.295 43 L HA 0.538 4.876 4.340 -0.003 0.000 0.281 43 L C 0.257 176.989 176.870 -0.229 0.000 1.018 43 L CA 0.435 55.174 54.840 -0.168 0.000 0.841 43 L CB 1.459 43.415 42.059 -0.172 0.000 1.218 43 L HN 0.712 nan 8.230 nan 0.000 0.424 44 T N 4.433 118.856 114.554 -0.219 0.000 2.729 44 T HA 0.502 4.850 4.350 -0.003 0.000 0.296 44 T C -0.353 174.197 174.700 -0.250 0.000 0.928 44 T CA -0.241 61.741 62.100 -0.196 0.000 1.045 44 T CB 0.782 69.549 68.868 -0.167 0.000 0.902 44 T HN 0.293 nan 8.240 nan 0.000 0.500 45 V N 5.247 125.096 119.914 -0.108 0.000 2.443 45 V HA 0.447 4.565 4.120 -0.003 0.000 0.293 45 V C -0.918 175.319 176.094 0.239 0.000 1.021 45 V CA -0.992 61.285 62.300 -0.040 0.000 0.848 45 V CB 0.956 32.758 31.823 -0.035 0.000 0.998 45 V HN 0.696 nan 8.190 nan 0.000 0.424 46 F N 4.947 124.970 119.950 0.122 0.000 2.404 46 F HA 0.690 5.215 4.527 -0.002 0.000 0.354 46 F C 0.454 176.296 175.800 0.071 0.000 1.122 46 F CA -1.001 57.032 58.000 0.055 0.000 1.080 46 F CB 0.614 39.624 39.000 0.016 0.000 1.131 46 F HN 0.790 nan 8.300 nan 0.000 0.471 47 H N 0.076 119.241 119.070 0.159 0.000 2.949 47 H HA 0.878 5.433 4.556 -0.003 0.000 0.356 47 H C -0.898 174.415 175.328 -0.026 0.000 1.212 47 H CA -1.536 54.500 56.048 -0.019 0.000 1.136 47 H CB 0.810 30.392 29.762 -0.299 0.000 1.869 47 H HN 0.672 nan 8.280 nan 0.000 0.556 48 A N 0.361 123.242 122.820 0.100 0.000 2.425 48 A HA 0.398 4.717 4.320 -0.003 0.000 0.242 48 A C 1.704 179.377 177.584 0.147 0.000 1.077 48 A CA 0.087 52.172 52.037 0.080 0.000 0.781 48 A CB -0.473 18.587 19.000 0.100 0.000 1.020 48 A HN 1.077 nan 8.150 nan 0.000 0.494 49 G N 0.250 109.107 108.800 0.094 0.000 2.422 49 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.218 49 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.218 49 G C 1.610 176.631 174.900 0.203 0.000 1.146 49 G CA 1.421 46.596 45.100 0.125 0.000 0.769 49 G HN 1.280 nan 8.290 nan 0.000 0.547 50 S N -0.067 115.771 115.700 0.230 0.000 2.555 50 S HA 0.190 4.658 4.470 -0.003 0.000 0.230 50 S C 1.874 176.590 174.600 0.194 0.000 0.978 50 S CA 0.278 58.621 58.200 0.239 0.000 0.934 50 S CB -0.088 63.242 63.200 0.217 0.000 0.766 50 S HN 0.267 nan 8.310 nan 0.000 0.533 51 L N 1.047 122.391 121.223 0.203 0.000 2.607 51 L HA 0.238 4.576 4.340 -0.003 0.000 0.228 51 L C 2.065 178.954 176.870 0.032 0.000 1.123 51 L CA -0.037 54.858 54.840 0.092 0.000 0.890 51 L CB -0.254 41.714 42.059 -0.152 0.000 1.103 51 L HN 0.255 nan 8.230 nan 0.000 0.468 52 S N -0.043 115.766 115.700 0.182 0.000 2.387 52 S HA -0.165 4.304 4.470 -0.003 0.000 0.230 52 S C 1.985 176.652 174.600 0.111 0.000 1.035 52 S CA 1.359 59.693 58.200 0.223 0.000 1.014 52 S CB -0.087 63.256 63.200 0.238 0.000 0.836 52 S HN 0.234 nan 8.310 nan 0.000 0.466 53 V N 2.742 122.694 119.914 0.063 0.000 2.273 53 V HA -0.053 4.065 4.120 -0.003 0.000 0.242 53 V C -0.575 175.489 176.094 -0.049 0.000 1.035 53 V CA 1.391 63.690 62.300 -0.003 0.000 1.013 53 V CB -1.697 30.101 31.823 -0.042 0.000 0.652 53 V HN 0.344 nan 8.190 nan 0.000 0.452 54 P HA -0.134 nan 4.420 nan 0.000 0.217 54 P C 1.591 178.802 177.300 -0.148 0.000 1.150 54 P CA 1.572 64.493 63.100 -0.298 0.000 0.832 54 P CB -0.134 31.087 31.700 -0.798 0.000 0.787 55 F N 0.643 120.450 119.950 -0.239 0.000 2.407 55 F HA -0.012 4.513 4.527 -0.002 0.000 0.299 55 F C 2.558 178.324 175.800 -0.057 0.000 1.097 55 F CA 0.744 58.653 58.000 -0.151 0.000 1.422 55 F CB -0.819 37.988 39.000 -0.321 0.000 1.067 55 F HN 0.010 nan 8.300 nan 0.000 0.539 56 E N 0.344 120.602 120.200 0.096 0.000 2.107 56 E HA -0.162 4.186 4.350 -0.003 0.000 0.191 56 E C 1.820 178.442 176.600 0.038 0.000 0.982 56 E CA 1.111 57.559 56.400 0.080 0.000 0.809 56 E CB 0.024 29.763 29.700 0.065 0.000 0.756 56 E HN 0.457 nan 8.360 nan 0.000 0.459 57 E N 0.215 120.402 120.200 -0.021 0.000 2.158 57 E HA -0.100 4.249 4.350 -0.003 0.000 0.191 57 E C 2.185 178.753 176.600 -0.054 0.000 0.982 57 E CA 0.433 56.806 56.400 -0.046 0.000 0.823 57 E CB 0.116 29.763 29.700 -0.089 0.000 0.766 57 E HN 0.314 nan 8.360 nan 0.000 0.468 58 L N 1.021 122.181 121.223 -0.105 0.000 2.156 58 L HA -0.142 4.197 4.340 -0.003 0.000 0.208 58 L C 2.607 179.519 176.870 0.070 0.000 1.095 58 L CA 0.922 55.668 54.840 -0.156 0.000 0.770 58 L CB -0.170 41.605 42.059 -0.473 0.000 0.914 58 L HN 0.165 nan 8.230 nan 0.000 0.439 59 E N 0.577 120.870 120.200 0.154 0.000 2.028 59 E HA -0.249 4.099 4.350 -0.003 0.000 0.191 59 E C 2.232 178.957 176.600 0.207 0.000 0.988 59 E CA 1.257 57.802 56.400 0.241 0.000 0.799 59 E CB -0.028 29.778 29.700 0.176 0.000 0.755 59 E HN 0.420 nan 8.360 nan 0.000 0.447 60 A N 0.888 123.780 122.820 0.121 0.000 1.940 60 A HA -0.238 4.080 4.320 -0.003 0.000 0.219 60 A C 2.045 179.679 177.584 0.084 0.000 1.176 60 A CA 1.919 54.007 52.037 0.086 0.000 0.631 60 A CB -0.597 18.430 19.000 0.046 0.000 0.814 60 A HN 0.372 nan 8.150 nan 0.000 0.446 61 E N -1.044 119.207 120.200 0.085 0.000 2.107 61 E HA -0.117 4.232 4.350 -0.003 0.000 0.191 61 E C 1.594 178.277 176.600 0.139 0.000 0.982 61 E CA 1.146 57.588 56.400 0.071 0.000 0.809 61 E CB -0.446 29.271 29.700 0.028 0.000 0.756 61 E HN 0.529 nan 8.360 nan 0.000 0.459 62 F N 1.332 121.325 119.950 0.072 0.000 2.206 62 F HA 0.026 4.551 4.527 -0.003 0.000 0.298 62 F C 1.801 177.719 175.800 0.195 0.000 1.090 62 F CA 1.418 59.520 58.000 0.170 0.000 1.323 62 F CB 0.090 39.248 39.000 0.263 0.000 1.028 62 F HN 0.059 nan 8.300 nan 0.000 0.492 63 E N -0.319 119.988 120.200 0.177 0.000 2.274 63 E HA -0.082 4.266 4.350 -0.003 0.000 0.194 63 E C 2.228 178.825 176.600 -0.005 0.000 0.996 63 E CA 0.653 57.094 56.400 0.067 0.000 0.840 63 E CB -0.191 29.567 29.700 0.097 0.000 0.772 63 E HN 0.461 nan 8.360 nan 0.000 0.491 64 A N 0.979 123.795 122.820 -0.007 0.000 1.930 64 A HA -0.156 4.163 4.320 -0.003 0.000 0.215 64 A C 1.971 179.489 177.584 -0.110 0.000 1.176 64 A CA 0.901 52.913 52.037 -0.042 0.000 0.632 64 A CB -0.105 18.881 19.000 -0.024 0.000 0.819 64 A HN 0.120 nan 8.150 nan 0.000 0.445 65 Q N -1.114 118.582 119.800 -0.173 0.000 2.269 65 Q HA -0.024 4.315 4.340 -0.003 0.000 0.201 65 Q C -0.347 175.287 176.000 -0.611 0.000 0.946 65 Q CA 0.712 56.300 55.803 -0.360 0.000 0.877 65 Q CB 0.090 28.596 28.738 -0.387 0.000 0.963 65 Q HN 0.834 nan 8.270 nan 0.000 0.472 66 H N -0.659 118.229 119.070 -0.303 0.000 2.792 66 H HA 0.153 4.708 4.556 -0.003 0.000 0.298 66 H C -1.934 173.290 175.328 -0.172 0.000 1.042 66 H CA -1.979 53.899 56.048 -0.283 0.000 1.300 66 H CB 1.388 30.866 29.762 -0.474 0.000 1.431 66 H HN -0.028 nan 8.280 nan 0.000 0.496 67 P HA -0.172 nan 4.420 nan 0.000 0.214 67 P C 1.531 178.825 177.300 -0.010 0.000 1.169 67 P CA 1.645 64.727 63.100 -0.030 0.000 0.908 67 P CB 0.248 31.927 31.700 -0.035 0.000 0.791 68 G N -1.179 107.620 108.800 -0.003 0.000 3.383 68 G HA2 0.224 4.183 3.960 -0.003 0.000 0.251 68 G HA3 0.224 4.183 3.960 -0.003 0.000 0.251 68 G C -0.193 174.707 174.900 0.000 0.000 1.203 68 G CA -0.020 45.079 45.100 -0.002 0.000 0.852 68 G HN 0.146 nan 8.290 nan 0.000 0.531 69 V N 0.820 120.738 119.914 0.005 0.000 2.370 69 V HA 0.288 4.407 4.120 -0.003 0.000 0.283 69 V C -0.978 175.135 176.094 0.030 0.000 1.023 69 V CA -0.869 61.439 62.300 0.013 0.000 0.857 69 V CB 1.783 33.606 31.823 0.000 0.000 0.985 69 V HN 0.187 nan 8.190 nan 0.000 0.443 70 D N 4.265 124.671 120.400 0.009 0.000 2.427 70 D HA 0.352 4.990 4.640 -0.003 0.000 0.226 70 D C -0.450 175.834 176.300 -0.027 0.000 1.076 70 D CA -0.199 53.798 54.000 -0.004 0.000 0.849 70 D CB 1.632 42.411 40.800 -0.034 0.000 1.052 70 D HN 0.258 nan 8.370 nan 0.000 0.515 71 V N 4.862 124.785 119.914 0.016 0.000 2.455 71 V HA 0.187 4.306 4.120 -0.003 0.000 0.273 71 V C 0.371 176.433 176.094 -0.055 0.000 1.045 71 V CA -0.169 62.111 62.300 -0.032 0.000 0.976 71 V CB 0.897 32.731 31.823 0.019 0.000 0.993 71 V HN 0.474 nan 8.190 nan 0.000 0.475 72 Q N 5.466 125.181 119.800 -0.141 0.000 2.394 72 Q HA 0.475 4.813 4.340 -0.003 0.000 0.259 72 Q C -0.557 175.535 176.000 0.152 0.000 1.021 72 Q CA -0.419 55.294 55.803 -0.150 0.000 0.805 72 Q CB 1.953 30.215 28.738 -0.794 0.000 1.226 72 Q HN 0.643 nan 8.270 nan 0.000 0.476 73 R N 1.639 122.330 120.500 0.317 0.000 2.407 73 R HA 0.326 4.664 4.340 -0.003 0.000 0.303 73 R C -0.497 176.063 176.300 0.433 0.000 0.981 73 R CA -0.404 55.951 56.100 0.424 0.000 0.905 73 R CB 1.466 32.050 30.300 0.473 0.000 1.099 73 R HN 0.480 nan 8.270 nan 0.000 0.459 74 E N 1.584 121.993 120.200 0.349 0.000 2.145 74 E HA 0.320 4.668 4.350 -0.003 0.000 0.262 74 E C -1.046 175.429 176.600 -0.208 0.000 0.883 74 E CA -0.605 55.853 56.400 0.095 0.000 0.748 74 E CB 2.014 31.753 29.700 0.065 0.000 1.140 74 E HN 0.580 nan 8.360 nan 0.000 0.417 75 A N 2.736 125.384 122.820 -0.287 0.000 2.274 75 A HA 0.798 5.116 4.320 -0.003 0.000 0.309 75 A C -0.417 177.019 177.584 -0.247 0.000 1.226 75 A CA -0.112 51.670 52.037 -0.425 0.000 0.853 75 A CB 0.839 19.701 19.000 -0.231 0.000 1.146 75 A HN 0.651 nan 8.150 nan 0.000 0.518 76 A N 1.577 124.262 122.820 -0.225 0.000 2.581 76 A HA 0.797 5.115 4.320 -0.003 0.000 0.290 76 A C 0.202 177.720 177.584 -0.110 0.000 1.119 76 A CA -0.143 51.794 52.037 -0.165 0.000 0.670 76 A CB 0.218 19.090 19.000 -0.214 0.000 1.280 76 A HN 2.006 nan 8.150 nan 0.000 0.425 77 G N 0.148 108.896 108.800 -0.087 0.000 2.380 77 G HA2 0.424 4.382 3.960 -0.003 0.000 0.242 77 G HA3 0.424 4.382 3.960 -0.003 0.000 0.242 77 G C 0.834 175.698 174.900 -0.061 0.000 1.298 77 G CA 0.570 45.634 45.100 -0.060 0.000 0.878 77 G HN 0.927 nan 8.290 nan 0.000 0.542 78 S N 1.956 117.628 115.700 -0.047 0.000 2.402 78 S HA -0.217 4.251 4.470 -0.003 0.000 0.233 78 S C 2.741 177.327 174.600 -0.023 0.000 1.030 78 S CA 1.444 59.624 58.200 -0.034 0.000 1.003 78 S CB -0.202 62.971 63.200 -0.046 0.000 0.813 78 S HN 0.862 nan 8.310 nan 0.000 0.477 79 A N 1.064 123.878 122.820 -0.009 0.000 1.898 79 A HA -0.125 4.194 4.320 -0.003 0.000 0.216 79 A C 2.117 179.681 177.584 -0.033 0.000 1.181 79 A CA 1.703 53.743 52.037 0.005 0.000 0.620 79 A CB -0.614 18.422 19.000 0.059 0.000 0.819 79 A HN 0.417 nan 8.150 nan 0.000 0.442 80 Q N 0.088 119.855 119.800 -0.054 0.000 2.311 80 Q HA 0.020 4.358 4.340 -0.003 0.000 0.203 80 Q C 1.981 177.903 176.000 -0.130 0.000 0.954 80 Q CA 1.629 57.378 55.803 -0.091 0.000 0.885 80 Q CB -0.450 28.227 28.738 -0.102 0.000 0.963 80 Q HN 0.530 nan 8.270 nan 0.000 0.471 81 S N -1.088 114.545 115.700 -0.111 0.000 2.368 81 S HA -0.081 4.387 4.470 -0.003 0.000 0.224 81 S C 1.779 176.366 174.600 -0.021 0.000 1.029 81 S CA 1.171 59.306 58.200 -0.108 0.000 0.988 81 S CB -0.204 62.978 63.200 -0.029 0.000 0.838 81 S HN 0.267 nan 8.310 nan 0.000 0.462 82 V N 2.017 121.919 119.914 -0.021 0.000 2.323 82 V HA -0.106 4.013 4.120 -0.003 0.000 0.244 82 V C 2.334 178.386 176.094 -0.071 0.000 1.041 82 V CA 1.492 63.777 62.300 -0.025 0.000 1.025 82 V CB -0.558 31.243 31.823 -0.037 0.000 0.656 82 V HN 0.375 nan 8.190 nan 0.000 0.451 83 R N 0.052 120.503 120.500 -0.080 0.000 2.200 83 R HA -0.163 4.175 4.340 -0.003 0.000 0.234 83 R C 2.287 178.522 176.300 -0.108 0.000 1.127 83 R CA 1.094 57.137 56.100 -0.095 0.000 0.989 83 R CB -0.295 29.960 30.300 -0.075 0.000 0.869 83 R HN 0.532 nan 8.270 nan 0.000 0.459 84 K N 0.396 120.729 120.400 -0.112 0.000 2.057 84 K HA -0.087 4.232 4.320 -0.003 0.000 0.207 84 K C 1.995 178.574 176.600 -0.036 0.000 1.049 84 K CA 1.221 57.446 56.287 -0.102 0.000 0.931 84 K CB -0.009 32.343 32.500 -0.246 0.000 0.714 84 K HN 0.174 nan 8.250 nan 0.000 0.440 85 I N 0.556 121.097 120.570 -0.047 0.000 2.296 85 I HA -0.194 3.974 4.170 -0.003 0.000 0.242 85 I C 2.510 178.271 176.117 -0.593 0.000 1.087 85 I CA 1.357 62.550 61.300 -0.177 0.000 1.393 85 I CB -0.535 37.392 38.000 -0.123 0.000 1.093 85 I HN 0.241 nan 8.210 nan 0.000 0.421 86 T N -2.387 111.823 114.554 -0.573 0.000 3.055 86 T HA 0.024 4.372 4.350 -0.003 0.000 0.265 86 T C 1.411 175.951 174.700 -0.266 0.000 1.111 86 T CA 1.005 62.706 62.100 -0.665 0.000 1.118 86 T CB -0.014 68.673 68.868 -0.302 0.000 0.909 86 T HN 0.401 nan 8.240 nan 0.000 0.501 87 E N -0.086 120.015 120.200 -0.164 0.000 2.444 87 E HA 0.352 4.700 4.350 -0.003 0.000 0.209 87 E C 1.515 178.094 176.600 -0.035 0.000 0.806 87 E CA -0.080 56.284 56.400 -0.060 0.000 1.240 87 E CB 0.434 30.106 29.700 -0.046 0.000 1.238 87 E HN 0.308 nan 8.360 nan 0.000 0.591 88 L N 0.301 121.494 121.223 -0.049 0.000 2.592 88 L HA 0.268 4.607 4.340 -0.003 0.000 0.227 88 L C 1.200 178.075 176.870 0.008 0.000 1.127 88 L CA 0.445 55.273 54.840 -0.019 0.000 0.884 88 L CB 0.158 42.200 42.059 -0.029 0.000 1.065 88 L HN 0.303 nan 8.230 nan 0.000 0.457 89 G N 0.457 109.261 108.800 0.005 0.000 2.168 89 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.257 89 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.257 89 G C 0.374 175.318 174.900 0.074 0.000 0.997 89 G CA 0.662 45.795 45.100 0.054 0.000 0.708 89 G HN 0.471 nan 8.290 nan 0.000 0.520 90 K N 0.176 120.626 120.400 0.083 0.000 2.237 90 K HA 0.688 5.006 4.320 -0.003 0.000 0.270 90 K C 0.432 177.135 176.600 0.171 0.000 1.015 90 K CA 0.235 56.619 56.287 0.162 0.000 0.949 90 K CB 0.479 33.133 32.500 0.256 0.000 0.976 90 K HN 0.533 nan 8.250 nan 0.000 0.472 91 K N 0.622 121.104 120.400 0.136 0.000 2.235 91 K HA 0.647 4.965 4.320 -0.003 0.000 0.266 91 K C -0.750 175.787 176.600 -0.105 0.000 0.980 91 K CA -0.627 55.687 56.287 0.044 0.000 0.849 91 K CB 1.983 34.509 32.500 0.042 0.000 1.098 91 K HN 0.785 nan 8.250 nan 0.000 0.445 92 A N 2.136 124.812 122.820 -0.240 0.000 2.413 92 A HA 0.370 4.688 4.320 -0.003 0.000 0.307 92 A C -0.343 177.088 177.584 -0.255 0.000 1.087 92 A CA -0.703 51.033 52.037 -0.502 0.000 0.750 92 A CB 0.969 19.387 19.000 -0.970 0.000 1.296 92 A HN 0.712 nan 8.150 nan 0.000 0.423 93 D N -0.210 120.043 120.400 -0.245 0.000 2.262 93 D HA 0.150 4.788 4.640 -0.003 0.000 0.212 93 D C 0.116 176.351 176.300 -0.108 0.000 0.964 93 D CA 1.411 55.327 54.000 -0.140 0.000 0.875 93 D CB 0.410 41.123 40.800 -0.146 0.000 0.996 93 D HN 0.217 nan 8.370 nan 0.000 0.497 94 V N 2.034 121.860 119.914 -0.146 0.000 2.638 94 V HA 0.315 4.433 4.120 -0.003 0.000 0.306 94 V C -0.783 175.310 176.094 -0.002 0.000 1.052 94 V CA -0.830 61.448 62.300 -0.036 0.000 0.885 94 V CB 3.182 35.005 31.823 0.000 0.000 0.999 94 V HN 0.030 nan 8.190 nan 0.000 0.424 95 L N 4.721 125.976 121.223 0.053 0.000 2.343 95 L HA 0.894 5.232 4.340 -0.003 0.000 0.278 95 L C -0.348 176.623 176.870 0.169 0.000 0.996 95 L CA -0.249 54.655 54.840 0.107 0.000 0.831 95 L CB 1.316 43.412 42.059 0.062 0.000 1.232 95 L HN 0.819 nan 8.230 nan 0.000 0.413 96 A N 3.749 126.704 122.820 0.224 0.000 2.319 96 A HA 0.661 4.980 4.320 -0.003 0.000 0.310 96 A C -0.572 177.149 177.584 0.228 0.000 1.152 96 A CA -0.398 51.814 52.037 0.291 0.000 0.783 96 A CB 1.415 20.588 19.000 0.288 0.000 1.184 96 A HN 0.718 nan 8.150 nan 0.000 0.474 97 S N 1.406 117.243 115.700 0.229 0.000 2.578 97 S HA 0.620 5.089 4.470 -0.003 0.000 0.301 97 S C 1.024 175.570 174.600 -0.089 0.000 1.091 97 S CA 0.144 58.386 58.200 0.070 0.000 1.032 97 S CB 1.589 64.803 63.200 0.023 0.000 1.064 97 S HN 1.536 nan 8.310 nan 0.000 0.508 98 A N 1.921 124.545 122.820 -0.327 0.000 2.169 98 A HA 0.216 4.534 4.320 -0.003 0.000 0.212 98 A C 0.435 177.634 177.584 -0.642 0.000 1.153 98 A CA 0.602 52.069 52.037 -0.949 0.000 0.756 98 A CB -0.205 18.391 19.000 -0.673 0.000 0.813 98 A HN 0.731 nan 8.150 nan 0.000 0.471 99 D N -1.262 118.978 120.400 -0.266 0.000 2.473 99 D HA 0.295 4.934 4.640 -0.003 0.000 0.253 99 D C 0.654 176.889 176.300 -0.108 0.000 1.233 99 D CA -0.770 53.155 54.000 -0.125 0.000 0.908 99 D CB 0.463 41.245 40.800 -0.029 0.000 1.170 99 D HN 0.311 nan 8.370 nan 0.000 0.558 100 Y N 3.202 123.442 120.300 -0.099 0.000 2.207 100 Y HA -0.094 4.455 4.550 -0.003 0.000 0.287 100 Y C 1.749 177.538 175.900 -0.186 0.000 1.156 100 Y CA 1.543 59.596 58.100 -0.078 0.000 1.182 100 Y CB -0.525 37.940 38.460 0.008 0.000 0.979 100 Y HN 0.294 nan 8.280 nan 0.000 0.521 101 A N 1.327 123.424 122.820 -1.205 0.000 2.125 101 A HA -0.046 4.273 4.320 -0.003 0.000 0.219 101 A C 2.137 179.430 177.584 -0.486 0.000 1.156 101 A CA 1.382 52.830 52.037 -0.980 0.000 0.671 101 A CB -1.085 17.387 19.000 -0.879 0.000 0.794 101 A HN 0.648 nan 8.150 nan 0.000 0.459 102 L N -0.701 120.321 121.223 -0.335 0.000 2.275 102 L HA -0.126 4.212 4.340 -0.003 0.000 0.215 102 L C 2.209 178.965 176.870 -0.191 0.000 1.119 102 L CA 0.697 55.417 54.840 -0.199 0.000 0.790 102 L CB -0.441 41.552 42.059 -0.110 0.000 0.919 102 L HN 0.422 nan 8.230 nan 0.000 0.443 103 I N 0.302 120.715 120.570 -0.262 0.000 2.162 103 I HA -0.138 4.030 4.170 -0.003 0.000 0.238 103 I C -0.265 175.707 176.117 -0.241 0.000 1.076 103 I CA 1.098 62.255 61.300 -0.239 0.000 1.353 103 I CB -1.646 36.197 38.000 -0.262 0.000 1.063 103 I HN 0.179 nan 8.210 nan 0.000 0.408 104 P HA -0.083 nan 4.420 nan 0.000 0.222 104 P C 1.651 178.898 177.300 -0.088 0.000 1.153 104 P CA 1.594 64.594 63.100 -0.166 0.000 0.798 104 P CB -0.079 31.532 31.700 -0.148 0.000 0.796 105 S N -0.857 114.761 115.700 -0.136 0.000 2.428 105 S HA 0.013 4.482 4.470 -0.003 0.000 0.230 105 S C 1.893 176.460 174.600 -0.056 0.000 1.014 105 S CA 0.723 58.869 58.200 -0.091 0.000 0.957 105 S CB -1.121 62.005 63.200 -0.123 0.000 0.784 105 S HN 0.107 nan 8.310 nan 0.000 0.499 106 L N -0.965 120.224 121.223 -0.057 0.000 2.624 106 L HA 0.391 4.730 4.340 -0.003 0.000 0.222 106 L C 2.499 179.386 176.870 0.029 0.000 1.046 106 L CA 0.244 55.071 54.840 -0.022 0.000 0.872 106 L CB -0.171 41.861 42.059 -0.045 0.000 1.190 106 L HN 0.217 nan 8.230 nan 0.000 0.487 107 M N -0.637 118.980 119.600 0.028 0.000 2.429 107 M HA 0.103 4.581 4.480 -0.003 0.000 0.265 107 M C 0.577 176.959 176.300 0.137 0.000 1.120 107 M CA 0.401 55.769 55.300 0.112 0.000 1.173 107 M CB 0.416 33.055 32.600 0.064 0.000 1.343 107 M HN -0.142 nan 8.290 nan 0.000 0.464 108 V N 3.621 123.584 119.914 0.082 0.000 2.572 108 V HA 0.041 4.159 4.120 -0.003 0.000 0.291 108 V C -1.328 174.811 176.094 0.074 0.000 1.039 108 V CA -0.465 61.891 62.300 0.093 0.000 1.055 108 V CB 0.303 32.202 31.823 0.127 0.000 0.969 108 V HN 0.281 nan 8.190 nan 0.000 0.482 109 P HA 0.105 nan 4.420 nan 0.000 0.272 109 P C 1.097 178.402 177.300 0.008 0.000 1.276 109 P CA 0.029 63.160 63.100 0.052 0.000 0.871 109 P CB 0.643 32.369 31.700 0.044 0.000 1.313 110 E N 0.043 120.221 120.200 -0.037 0.000 2.051 110 E HA -0.186 4.162 4.350 -0.003 0.000 0.192 110 E C 0.803 177.197 176.600 -0.342 0.000 0.991 110 E CA 1.303 57.571 56.400 -0.220 0.000 0.799 110 E CB -0.185 29.322 29.700 -0.322 0.000 0.748 110 E HN 0.268 nan 8.360 nan 0.000 0.449 111 Y N -1.156 119.154 120.300 0.017 0.000 2.442 111 Y HA 0.446 4.995 4.550 -0.002 0.000 0.250 111 Y C 0.228 176.122 175.900 -0.009 0.000 1.113 111 Y CA 0.129 58.234 58.100 0.008 0.000 1.273 111 Y CB 1.251 39.716 38.460 0.008 0.000 1.138 111 Y HN 0.019 nan 8.280 nan 0.000 0.522 112 A N -0.595 122.291 122.820 0.110 0.000 2.520 112 A HA 0.584 4.902 4.320 -0.003 0.000 0.298 112 A C -0.723 176.907 177.584 0.076 0.000 1.051 112 A CA -0.577 51.483 52.037 0.037 0.000 0.690 112 A CB 1.056 20.057 19.000 0.001 0.000 1.281 112 A HN 0.072 nan 8.150 nan 0.000 0.402 113 D N 0.440 120.897 120.400 0.094 0.000 2.454 113 D HA 0.157 4.796 4.640 -0.003 0.000 0.214 113 D C 0.067 176.551 176.300 0.306 0.000 1.088 113 D CA 0.911 55.030 54.000 0.199 0.000 0.855 113 D CB 0.517 41.460 40.800 0.238 0.000 1.025 113 D HN 0.691 nan 8.370 nan 0.000 0.502 114 W N 1.021 122.400 121.300 0.131 0.000 3.025 114 W HA 0.519 5.178 4.660 -0.002 0.000 0.343 114 W C -1.784 174.867 176.519 0.221 0.000 1.246 114 W CA -1.174 56.215 57.345 0.073 0.000 1.178 114 W CB 0.322 29.789 29.460 0.012 0.000 1.463 114 W HN -0.150 nan 8.180 nan 0.000 0.578 115 Y N -0.802 119.711 120.300 0.354 0.000 2.604 115 Y HA 0.780 5.328 4.550 -0.002 0.000 0.331 115 Y C -1.505 174.640 175.900 0.409 0.000 1.158 115 Y CA -1.595 56.620 58.100 0.191 0.000 1.056 115 Y CB 0.868 39.394 38.460 0.109 0.000 1.330 115 Y HN 0.822 nan 8.280 nan 0.000 0.457 116 A N 1.601 124.745 122.820 0.540 0.000 2.381 116 A HA 0.864 5.183 4.320 -0.003 0.000 0.299 116 A C -0.944 176.901 177.584 0.435 0.000 1.049 116 A CA -0.473 51.817 52.037 0.422 0.000 0.715 116 A CB 0.901 20.144 19.000 0.405 0.000 1.222 116 A HN 1.641 nan 8.150 nan 0.000 0.428 117 A N 1.879 124.862 122.820 0.272 0.000 2.396 117 A HA 0.548 4.866 4.320 -0.003 0.000 0.279 117 A C 0.261 177.937 177.584 0.153 0.000 1.165 117 A CA 0.027 52.145 52.037 0.134 0.000 0.824 117 A CB -0.765 18.184 19.000 -0.084 0.000 1.100 117 A HN 1.755 nan 8.150 nan 0.000 0.516 118 F N 1.118 121.083 119.950 0.026 0.000 2.740 118 F HA 0.703 5.228 4.527 -0.003 0.000 0.304 118 F C 0.519 176.188 175.800 -0.219 0.000 1.098 118 F CA 0.052 58.006 58.000 -0.076 0.000 1.258 118 F CB 0.109 39.071 39.000 -0.064 0.000 1.061 118 F HN 0.612 nan 8.300 nan 0.000 0.598 119 A N 0.730 123.095 122.820 -0.758 0.000 2.569 119 A HA 0.900 5.218 4.320 -0.003 0.000 0.290 119 A C -0.924 176.454 177.584 -0.344 0.000 1.136 119 A CA -0.979 50.662 52.037 -0.660 0.000 0.710 119 A CB 1.561 19.888 19.000 -1.122 0.000 1.303 119 A HN 0.133 nan 8.150 nan 0.000 0.413 120 R N 0.424 120.776 120.500 -0.248 0.000 2.867 120 R HA 0.671 5.009 4.340 -0.003 0.000 0.268 120 R C -1.125 175.149 176.300 -0.043 0.000 1.014 120 R CA -0.794 55.269 56.100 -0.062 0.000 0.946 120 R CB 1.869 32.144 30.300 -0.043 0.000 1.208 120 R HN 0.848 nan 8.270 nan 0.000 0.477 121 N N 0.068 118.808 118.700 0.066 0.000 3.277 121 N HA 0.201 4.939 4.740 -0.003 0.000 0.278 121 N C -1.847 173.730 175.510 0.113 0.000 1.544 121 N CA -0.478 52.623 53.050 0.085 0.000 0.869 121 N CB 2.355 40.914 38.487 0.120 0.000 1.584 121 N HN 0.454 nan 8.380 nan 0.000 0.564 122 Q N 1.286 121.172 119.800 0.142 0.000 2.268 122 Q HA 0.347 4.685 4.340 -0.003 0.000 0.266 122 Q C -1.189 174.852 176.000 0.069 0.000 1.006 122 Q CA -0.634 55.216 55.803 0.078 0.000 0.824 122 Q CB 1.257 30.008 28.738 0.021 0.000 1.306 122 Q HN 0.483 nan 8.270 nan 0.000 0.424 123 M N 4.594 124.192 119.600 -0.002 0.000 2.188 123 M HA 0.279 4.758 4.480 -0.003 0.000 0.354 123 M C -0.194 176.021 176.300 -0.142 0.000 1.342 123 M CA 0.034 55.278 55.300 -0.094 0.000 1.117 123 M CB -0.447 32.079 32.600 -0.125 0.000 1.670 123 M HN 0.638 nan 8.290 nan 0.000 0.466 124 I N 1.510 121.978 120.570 -0.170 0.000 3.322 124 I HA 0.757 4.925 4.170 -0.003 0.000 0.313 124 I C -1.358 174.623 176.117 -0.227 0.000 1.129 124 I CA -1.247 59.943 61.300 -0.184 0.000 0.963 124 I CB 1.514 39.410 38.000 -0.172 0.000 1.273 124 I HN 0.431 nan 8.210 nan 0.000 0.473 125 L N 2.371 123.480 121.223 -0.189 0.000 2.345 125 L HA 0.888 5.226 4.340 -0.003 0.000 0.274 125 L C -0.251 176.689 176.870 0.116 0.000 0.999 125 L CA -0.301 54.418 54.840 -0.202 0.000 0.849 125 L CB 0.520 42.335 42.059 -0.406 0.000 1.220 125 L HN 0.942 nan 8.230 nan 0.000 0.422 126 A N 4.668 127.566 122.820 0.129 0.000 2.316 126 A HA 0.708 5.026 4.320 -0.003 0.000 0.284 126 A C -1.073 176.633 177.584 0.205 0.000 1.115 126 A CA -0.098 52.056 52.037 0.196 0.000 0.812 126 A CB 0.398 19.461 19.000 0.106 0.000 1.064 126 A HN 0.859 nan 8.150 nan 0.000 0.489 127 Y N -0.911 119.382 120.300 -0.011 0.000 2.764 127 Y HA 0.773 5.322 4.550 -0.002 0.000 0.331 127 Y C -0.186 175.660 175.900 -0.090 0.000 1.280 127 Y CA -0.383 57.630 58.100 -0.146 0.000 1.065 127 Y CB 0.844 39.238 38.460 -0.109 0.000 1.319 127 Y HN 0.896 nan 8.280 nan 0.000 0.453 128 T N -2.145 112.373 114.554 -0.059 0.000 2.831 128 T HA 0.278 4.626 4.350 -0.003 0.000 0.287 128 T C 0.106 174.844 174.700 0.063 0.000 1.070 128 T CA -0.311 61.754 62.100 -0.058 0.000 1.010 128 T CB 1.124 69.992 68.868 0.000 0.000 1.264 128 T HN 0.904 nan 8.240 nan 0.000 0.532 129 N N 0.443 119.166 118.700 0.039 0.000 2.149 129 N HA -0.148 4.590 4.740 -0.003 0.000 0.188 129 N C 1.316 176.856 175.510 0.051 0.000 1.019 129 N CA 1.538 54.628 53.050 0.068 0.000 0.857 129 N CB -0.591 37.919 38.487 0.038 0.000 0.997 129 N HN 0.792 nan 8.380 nan 0.000 0.426 130 E N 0.017 120.229 120.200 0.019 0.000 2.274 130 E HA 0.040 4.388 4.350 -0.003 0.000 0.194 130 E C -0.099 176.473 176.600 -0.046 0.000 0.996 130 E CA 0.343 56.735 56.400 -0.015 0.000 0.840 130 E CB -0.007 29.681 29.700 -0.020 0.000 0.772 130 E HN 0.281 nan 8.360 nan 0.000 0.491 131 S N 1.806 117.475 115.700 -0.051 0.000 2.537 131 S HA 0.039 4.507 4.470 -0.003 0.000 0.286 131 S C 0.114 174.633 174.600 -0.136 0.000 1.299 131 S CA 0.073 58.181 58.200 -0.153 0.000 1.067 131 S CB 0.584 63.614 63.200 -0.283 0.000 0.864 131 S HN 0.095 nan 8.310 nan 0.000 0.494 132 K N 1.975 122.283 120.400 -0.155 0.000 2.382 132 K HA 0.055 4.374 4.320 -0.003 0.000 0.275 132 K C -0.534 176.030 176.600 -0.059 0.000 1.009 132 K CA 0.027 56.178 56.287 -0.228 0.000 0.970 132 K CB -0.009 32.327 32.500 -0.275 0.000 0.934 132 K HN 0.656 nan 8.250 nan 0.000 0.479 133 Y N -0.625 119.693 120.300 0.030 0.000 3.689 133 Y HA -0.257 4.289 4.550 -0.007 0.000 0.221 133 Y C 1.302 177.204 175.900 0.004 0.000 1.247 133 Y CA 0.429 58.547 58.100 0.030 0.000 1.671 133 Y CB -2.300 36.184 38.460 0.040 0.000 1.521 133 Y HN 1.001 nan 8.280 nan 0.000 0.632 134 G N 0.248 109.078 108.800 0.049 0.000 2.434 134 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.214 134 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.214 134 G C 1.191 176.125 174.900 0.057 0.000 1.202 134 G CA 1.166 46.259 45.100 -0.012 0.000 0.788 134 G HN 0.427 nan 8.290 nan 0.000 0.539 135 D N 0.529 120.992 120.400 0.105 0.000 2.371 135 D HA 0.199 4.837 4.640 -0.003 0.000 0.221 135 D C 2.262 178.605 176.300 0.072 0.000 0.986 135 D CA 1.134 55.196 54.000 0.103 0.000 0.899 135 D CB 0.078 40.926 40.800 0.080 0.000 0.902 135 D HN 0.551 nan 8.370 nan 0.000 0.530 136 E N 0.176 120.414 120.200 0.063 0.000 2.489 136 E HA 0.190 4.539 4.350 -0.003 0.000 0.204 136 E C 0.831 177.433 176.600 0.003 0.000 1.006 136 E CA -0.263 56.166 56.400 0.049 0.000 0.936 136 E CB 0.071 29.823 29.700 0.088 0.000 1.002 136 E HN 0.278 nan 8.360 nan 0.000 0.488 137 I N 1.885 122.436 120.570 -0.031 0.000 2.365 137 I HA 0.383 4.551 4.170 -0.003 0.000 0.291 137 I C -0.287 175.809 176.117 -0.035 0.000 1.004 137 I CA -0.378 60.865 61.300 -0.094 0.000 1.311 137 I CB 1.122 38.989 38.000 -0.222 0.000 1.401 137 I HN 0.511 nan 8.210 nan 0.000 0.491 138 N N 2.368 121.064 118.700 -0.007 0.000 3.343 138 N HA 0.368 5.106 4.740 -0.003 0.000 0.330 138 N C 0.101 175.691 175.510 0.133 0.000 1.560 138 N CA -0.669 52.417 53.050 0.059 0.000 0.752 138 N CB 0.997 39.520 38.487 0.060 0.000 1.863 138 N HN 0.292 nan 8.380 nan 0.000 0.636 139 T N -1.040 113.621 114.554 0.180 0.000 2.867 139 T HA -0.056 4.292 4.350 -0.003 0.000 0.268 139 T C 0.130 175.108 174.700 0.463 0.000 1.057 139 T CA 1.223 63.511 62.100 0.313 0.000 1.136 139 T CB -0.457 68.552 68.868 0.234 0.000 0.874 139 T HN 0.458 nan 8.240 nan 0.000 0.466 140 D N 1.545 122.110 120.400 0.274 0.000 2.340 140 D HA 0.035 4.673 4.640 -0.003 0.000 0.220 140 D C 1.306 177.546 176.300 -0.099 0.000 1.039 140 D CA 0.308 54.448 54.000 0.234 0.000 0.866 140 D CB 0.014 40.923 40.800 0.183 0.000 0.913 140 D HN 0.564 nan 8.370 nan 0.000 0.523 141 N N -0.598 117.956 118.700 -0.244 0.000 2.039 141 N HA -0.079 4.659 4.740 -0.003 0.000 0.228 141 N C 1.537 176.634 175.510 -0.688 0.000 1.369 141 N CA -0.374 52.319 53.050 -0.594 0.000 0.806 141 N CB -0.972 37.296 38.487 -0.365 0.000 1.190 141 N HN 0.198 nan 8.380 nan 0.000 0.506 142 W N 2.154 123.178 121.300 -0.460 0.000 2.305 142 W HA -0.281 4.377 4.660 -0.003 0.000 0.308 142 W C 1.342 177.599 176.519 -0.437 0.000 1.226 142 W CA 1.453 58.545 57.345 -0.422 0.000 1.253 142 W CB -1.442 27.846 29.460 -0.285 0.000 1.146 142 W HN 0.155 nan 8.180 nan 0.000 0.507 143 Y N 0.868 120.467 120.300 -1.168 0.000 2.314 143 Y HA 0.138 4.685 4.550 -0.005 0.000 0.293 143 Y C 2.756 178.319 175.900 -0.562 0.000 1.129 143 Y CA 2.141 59.642 58.100 -0.999 0.000 1.201 143 Y CB -1.529 36.100 38.460 -1.385 0.000 0.999 143 Y HN 0.087 nan 8.280 nan 0.000 0.541 144 E N 2.114 121.711 120.200 -1.005 0.000 2.150 144 E HA -0.079 4.270 4.350 -0.003 0.000 0.193 144 E C 1.881 178.229 176.600 -0.419 0.000 0.985 144 E CA 1.756 57.782 56.400 -0.624 0.000 0.814 144 E CB -0.683 28.605 29.700 -0.687 0.000 0.752 144 E HN 0.547 nan 8.360 nan 0.000 0.466 145 I N 0.531 120.837 120.570 -0.440 0.000 2.252 145 I HA -0.111 4.057 4.170 -0.003 0.000 0.245 145 I C 2.653 178.640 176.117 -0.216 0.000 1.102 145 I CA 0.937 62.024 61.300 -0.356 0.000 1.385 145 I CB -0.917 36.858 38.000 -0.375 0.000 1.064 145 I HN 0.269 nan 8.210 nan 0.000 0.414 146 L N 0.010 121.103 121.223 -0.217 0.000 2.275 146 L HA -0.121 4.217 4.340 -0.003 0.000 0.215 146 L C 2.567 179.457 176.870 0.034 0.000 1.119 146 L CA 0.811 55.599 54.840 -0.086 0.000 0.790 146 L CB -0.540 41.337 42.059 -0.305 0.000 0.919 146 L HN 0.183 nan 8.230 nan 0.000 0.443 147 R N -0.061 120.403 120.500 -0.059 0.000 2.189 147 R HA -0.001 4.337 4.340 -0.003 0.000 0.218 147 R C 0.557 176.857 176.300 -0.000 0.000 1.074 147 R CA 0.217 56.307 56.100 -0.018 0.000 0.991 147 R CB -0.029 30.229 30.300 -0.071 0.000 0.883 147 R HN 0.320 nan 8.270 nan 0.000 0.457 148 R N 1.107 121.589 120.500 -0.029 0.000 2.489 148 R HA 0.007 4.346 4.340 -0.003 0.000 0.287 148 R C -1.845 174.490 176.300 0.060 0.000 1.053 148 R CA -1.292 54.795 56.100 -0.021 0.000 1.036 148 R CB 0.251 30.492 30.300 -0.098 0.000 0.966 148 R HN -0.045 nan 8.270 nan 0.000 0.432 149 P HA -0.182 nan 4.420 nan 0.000 0.219 149 P C 0.412 177.754 177.300 0.070 0.000 1.146 149 P CA 1.219 64.352 63.100 0.055 0.000 0.808 149 P CB 0.172 31.892 31.700 0.034 0.000 0.779 150 D N -1.539 118.921 120.400 0.100 0.000 2.333 150 D HA -0.027 4.612 4.640 -0.003 0.000 0.208 150 D C 0.451 176.839 176.300 0.147 0.000 0.984 150 D CA 0.356 54.425 54.000 0.114 0.000 0.873 150 D CB -0.713 40.169 40.800 0.138 0.000 0.935 150 D HN -0.010 nan 8.370 nan 0.000 0.521 151 V N 1.166 121.199 119.914 0.198 0.000 2.488 151 V HA 0.225 4.343 4.120 -0.003 0.000 0.277 151 V C 0.435 176.672 176.094 0.239 0.000 1.046 151 V CA -0.568 61.892 62.300 0.267 0.000 0.986 151 V CB 0.902 32.930 31.823 0.343 0.000 0.989 151 V HN 0.070 nan 8.190 nan 0.000 0.475 152 R N 4.228 124.842 120.500 0.190 0.000 2.514 152 R HA 0.621 4.959 4.340 -0.003 0.000 0.301 152 R C -1.488 174.930 176.300 0.196 0.000 0.962 152 R CA -0.555 55.584 56.100 0.066 0.000 0.882 152 R CB 1.641 31.931 30.300 -0.018 0.000 1.143 152 R HN 0.769 nan 8.270 nan 0.000 0.452 153 Y N -0.356 120.042 120.300 0.162 0.000 2.581 153 Y HA 0.818 5.367 4.550 -0.002 0.000 0.345 153 Y C -0.396 175.606 175.900 0.171 0.000 1.036 153 Y CA -1.278 56.961 58.100 0.231 0.000 1.042 153 Y CB 1.565 40.254 38.460 0.382 0.000 1.289 153 Y HN 0.626 nan 8.280 nan 0.000 0.471 154 G N 1.063 110.083 108.800 0.366 0.000 2.519 154 G HA2 0.738 4.696 3.960 -0.003 0.000 0.307 154 G HA3 0.738 4.696 3.960 -0.003 0.000 0.307 154 G C -1.917 173.194 174.900 0.351 0.000 1.266 154 G CA -1.064 44.127 45.100 0.152 0.000 0.970 154 G HN 0.955 nan 8.290 nan 0.000 0.481 155 F N -0.450 119.563 119.950 0.105 0.000 2.678 155 F HA 0.749 5.273 4.527 -0.005 0.000 0.308 155 F C 0.013 175.802 175.800 -0.017 0.000 1.118 155 F CA -1.366 56.655 58.000 0.035 0.000 0.959 155 F CB 0.893 39.848 39.000 -0.076 0.000 1.305 155 F HN 0.674 nan 8.300 nan 0.000 0.443 156 S N 0.673 116.470 115.700 0.162 0.000 2.655 156 S HA 0.336 4.805 4.470 -0.003 0.000 0.265 156 S C -0.313 174.358 174.600 0.117 0.000 1.240 156 S CA -0.774 57.459 58.200 0.055 0.000 0.986 156 S CB 0.765 63.975 63.200 0.016 0.000 0.985 156 S HN 0.838 nan 8.310 nan 0.000 0.562 157 N N 1.746 120.471 118.700 0.042 0.000 2.438 157 N HA 0.214 4.953 4.740 -0.003 0.000 0.267 157 N C -1.960 173.595 175.510 0.076 0.000 1.222 157 N CA -1.959 51.127 53.050 0.060 0.000 0.930 157 N CB 0.741 39.235 38.487 0.011 0.000 1.083 157 N HN 0.277 nan 8.380 nan 0.000 0.476 158 P HA -0.003 nan 4.420 nan 0.000 0.226 158 P C 0.572 177.984 177.300 0.188 0.000 1.153 158 P CA 0.754 63.950 63.100 0.161 0.000 0.777 158 P CB 0.396 32.196 31.700 0.167 0.000 0.794 159 N N -0.676 118.089 118.700 0.109 0.000 2.409 159 N HA -0.070 4.668 4.740 -0.003 0.000 0.179 159 N C 0.815 176.363 175.510 0.063 0.000 1.032 159 N CA 1.132 54.228 53.050 0.078 0.000 0.898 159 N CB -0.184 38.328 38.487 0.041 0.000 0.971 159 N HN 0.186 nan 8.380 nan 0.000 0.441 160 D N -0.827 119.600 120.400 0.045 0.000 2.455 160 D HA 0.059 4.697 4.640 -0.003 0.000 0.228 160 D C -0.292 176.002 176.300 -0.010 0.000 1.070 160 D CA 0.335 54.339 54.000 0.006 0.000 0.881 160 D CB 0.610 41.395 40.800 -0.025 0.000 1.087 160 D HN 0.050 nan 8.370 nan 0.000 0.498 161 D N -0.664 119.716 120.400 -0.034 0.000 2.649 161 D HA 0.266 4.904 4.640 -0.003 0.000 0.249 161 D C -1.958 174.109 176.300 -0.387 0.000 1.112 161 D CA -2.259 51.668 54.000 -0.122 0.000 0.850 161 D CB 2.911 43.664 40.800 -0.078 0.000 1.399 161 D HN -0.334 nan 8.370 nan 0.000 0.503 162 P HA -0.115 nan 4.420 nan 0.000 0.215 162 P C 0.877 177.694 177.300 -0.806 0.000 1.157 162 P CA 1.647 64.088 63.100 -1.099 0.000 0.874 162 P CB 0.189 31.632 31.700 -0.429 0.000 0.790 163 A N -0.607 122.007 122.820 -0.343 0.000 2.070 163 A HA -0.069 4.249 4.320 -0.003 0.000 0.220 163 A C 2.369 179.800 177.584 -0.255 0.000 1.159 163 A CA 1.939 53.760 52.037 -0.359 0.000 0.656 163 A CB -1.685 17.081 19.000 -0.389 0.000 0.800 163 A HN 0.298 nan 8.150 nan 0.000 0.453 164 G N -0.578 108.087 108.800 -0.224 0.000 2.395 164 G HA2 -0.098 3.861 3.960 -0.003 0.000 0.214 164 G HA3 -0.098 3.861 3.960 -0.003 0.000 0.214 164 G C 1.442 176.300 174.900 -0.069 0.000 1.177 164 G CA 1.124 46.187 45.100 -0.061 0.000 0.794 164 G HN 0.783 nan 8.290 nan 0.000 0.532 165 Y N 0.289 120.562 120.300 -0.046 0.000 2.395 165 Y HA 0.322 4.869 4.550 -0.004 0.000 0.293 165 Y C 2.587 178.425 175.900 -0.104 0.000 1.123 165 Y CA 0.222 58.277 58.100 -0.074 0.000 1.227 165 Y CB -0.471 37.952 38.460 -0.061 0.000 1.012 165 Y HN 0.010 nan 8.280 nan 0.000 0.552 166 R N 0.907 121.395 120.500 -0.020 0.000 2.148 166 R HA -0.094 4.245 4.340 -0.003 0.000 0.227 166 R C 2.446 178.700 176.300 -0.078 0.000 1.103 166 R CA 1.267 57.352 56.100 -0.023 0.000 0.983 166 R CB -0.340 29.894 30.300 -0.109 0.000 0.874 166 R HN 0.596 nan 8.270 nan 0.000 0.451 167 S N 0.471 116.074 115.700 -0.162 0.000 2.402 167 S HA -0.125 4.343 4.470 -0.003 0.000 0.229 167 S C 1.802 176.188 174.600 -0.356 0.000 1.021 167 S CA 0.620 58.637 58.200 -0.304 0.000 0.974 167 S CB 0.012 62.858 63.200 -0.589 0.000 0.800 167 S HN 0.195 nan 8.310 nan 0.000 0.484 168 Q N 0.894 120.552 119.800 -0.237 0.000 2.137 168 Q HA 0.184 4.522 4.340 -0.003 0.000 0.198 168 Q C 2.268 178.265 176.000 -0.005 0.000 0.960 168 Q CA 1.069 56.845 55.803 -0.044 0.000 0.847 168 Q CB -0.523 28.219 28.738 0.007 0.000 0.915 168 Q HN 0.629 nan 8.270 nan 0.000 0.448 169 M N -0.126 119.457 119.600 -0.029 0.000 2.086 169 M HA -0.141 4.337 4.480 -0.003 0.000 0.261 169 M C 2.287 178.596 176.300 0.016 0.000 1.067 169 M CA 1.108 56.392 55.300 -0.027 0.000 1.116 169 M CB -0.304 32.291 32.600 -0.008 0.000 1.348 169 M HN -0.046 nan 8.290 nan 0.000 0.407 170 V N 0.105 120.043 119.914 0.040 0.000 2.295 170 V HA -0.261 3.858 4.120 -0.003 0.000 0.246 170 V C 2.305 178.546 176.094 0.245 0.000 1.049 170 V CA 2.344 64.705 62.300 0.102 0.000 1.024 170 V CB -1.051 30.820 31.823 0.081 0.000 0.648 170 V HN 0.526 nan 8.190 nan 0.000 0.447 171 T N -1.045 113.680 114.554 0.286 0.000 2.821 171 T HA -0.211 4.137 4.350 -0.003 0.000 0.267 171 T C 1.917 176.786 174.700 0.282 0.000 1.046 171 T CA 1.263 63.592 62.100 0.382 0.000 1.139 171 T CB -0.224 68.835 68.868 0.317 0.000 0.871 171 T HN 0.335 nan 8.240 nan 0.000 0.454 172 Q N 0.873 120.763 119.800 0.151 0.000 2.083 172 Q HA 0.077 4.415 4.340 -0.003 0.000 0.198 172 Q C 2.275 178.287 176.000 0.019 0.000 0.969 172 Q CA 1.126 56.903 55.803 -0.043 0.000 0.838 172 Q CB -0.425 28.079 28.738 -0.389 0.000 0.900 172 Q HN 0.499 nan 8.270 nan 0.000 0.436 173 L N 0.322 121.580 121.223 0.058 0.000 2.275 173 L HA -0.101 4.237 4.340 -0.003 0.000 0.215 173 L C 2.346 179.299 176.870 0.138 0.000 1.119 173 L CA 0.757 55.650 54.840 0.089 0.000 0.790 173 L CB -0.504 41.620 42.059 0.108 0.000 0.919 173 L HN 0.121 nan 8.230 nan 0.000 0.443 174 A N -0.209 122.730 122.820 0.199 0.000 2.067 174 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 174 A C 2.146 179.837 177.584 0.178 0.000 1.158 174 A CA 1.136 53.353 52.037 0.300 0.000 0.661 174 A CB -0.242 18.968 19.000 0.351 0.000 0.801 174 A HN 0.442 nan 8.150 nan 0.000 0.452 175 E N -0.638 119.601 120.200 0.065 0.000 2.051 175 E HA -0.151 4.197 4.350 -0.003 0.000 0.192 175 E C 2.184 178.804 176.600 0.035 0.000 0.991 175 E CA 1.380 57.785 56.400 0.009 0.000 0.799 175 E CB -0.203 29.501 29.700 0.007 0.000 0.748 175 E HN 0.575 nan 8.360 nan 0.000 0.449 176 S N -0.495 115.237 115.700 0.053 0.000 2.436 176 S HA -0.122 4.346 4.470 -0.003 0.000 0.228 176 S C 1.779 176.401 174.600 0.036 0.000 1.014 176 S CA 0.490 58.713 58.200 0.038 0.000 0.950 176 S CB -0.129 63.094 63.200 0.037 0.000 0.784 176 S HN 0.351 nan 8.310 nan 0.000 0.504 177 Y N 0.708 120.965 120.300 -0.071 0.000 2.153 177 Y HA 0.007 4.555 4.550 -0.004 0.000 0.289 177 Y C 1.326 177.085 175.900 -0.236 0.000 1.127 177 Y CA 1.609 59.594 58.100 -0.192 0.000 1.131 177 Y CB -0.329 37.942 38.460 -0.315 0.000 0.995 177 Y HN 0.344 nan 8.280 nan 0.000 0.505 178 Y N 0.746 121.070 120.300 0.039 0.000 2.490 178 Y HA 0.126 4.676 4.550 -0.001 0.000 0.281 178 Y C 0.257 176.109 175.900 -0.080 0.000 1.174 178 Y CA 0.152 58.227 58.100 -0.042 0.000 1.295 178 Y CB -0.407 38.013 38.460 -0.066 0.000 1.062 178 Y HN 0.128 nan 8.280 nan 0.000 0.522 179 N N 1.696 120.413 118.700 0.029 0.000 2.708 179 N HA -0.207 4.531 4.740 -0.003 0.000 0.255 179 N C -1.288 174.227 175.510 0.008 0.000 1.046 179 N CA 1.210 54.262 53.050 0.003 0.000 0.715 179 N CB -1.141 37.337 38.487 -0.014 0.000 0.895 179 N HN 0.413 nan 8.380 nan 0.000 0.545 180 D N 0.614 121.006 120.400 -0.013 0.000 2.323 180 D HA 0.118 4.756 4.640 -0.003 0.000 0.242 180 D C 0.080 176.352 176.300 -0.046 0.000 1.347 180 D CA -0.501 53.477 54.000 -0.038 0.000 0.988 180 D CB 0.517 41.267 40.800 -0.083 0.000 1.314 180 D HN 0.149 nan 8.370 nan 0.000 0.564 181 D N 2.668 123.057 120.400 -0.019 0.000 2.348 181 D HA -0.077 4.561 4.640 -0.003 0.000 0.248 181 D C 0.843 177.145 176.300 0.003 0.000 1.142 181 D CA 0.100 54.097 54.000 -0.005 0.000 0.904 181 D CB 0.171 40.972 40.800 0.001 0.000 0.901 181 D HN 0.293 nan 8.370 nan 0.000 0.523 182 M N -0.321 119.271 119.600 -0.012 0.000 2.300 182 M HA 0.260 4.739 4.480 -0.003 0.000 0.313 182 M C 1.634 177.924 176.300 -0.016 0.000 0.988 182 M CA -0.238 55.060 55.300 -0.003 0.000 1.012 182 M CB 0.303 32.900 32.600 -0.006 0.000 1.586 182 M HN 0.026 nan 8.290 nan 0.000 0.562 183 I N -0.507 120.030 120.570 -0.055 0.000 2.127 183 I HA -0.338 3.830 4.170 -0.003 0.000 0.241 183 I C 2.367 178.476 176.117 -0.014 0.000 1.075 183 I CA 1.726 62.966 61.300 -0.100 0.000 1.334 183 I CB -0.549 37.284 38.000 -0.278 0.000 1.040 183 I HN 0.179 nan 8.210 nan 0.000 0.405 184 Y N 1.462 121.727 120.300 -0.059 0.000 2.293 184 Y HA -0.263 4.288 4.550 0.002 0.000 0.291 184 Y C 2.241 178.135 175.900 -0.010 0.000 1.137 184 Y CA 1.688 59.769 58.100 -0.031 0.000 1.202 184 Y CB -0.174 38.269 38.460 -0.028 0.000 0.990 184 Y HN 0.186 nan 8.280 nan 0.000 0.537 185 D N -0.123 120.292 120.400 0.024 0.000 2.103 185 D HA -0.167 4.471 4.640 -0.003 0.000 0.199 185 D C 1.551 177.818 176.300 -0.055 0.000 0.978 185 D CA 1.652 55.645 54.000 -0.012 0.000 0.829 185 D CB -0.166 40.655 40.800 0.036 0.000 0.981 185 D HN 0.334 nan 8.370 nan 0.000 0.464 186 D N -0.035 120.344 120.400 -0.035 0.000 2.097 186 D HA -0.099 4.539 4.640 -0.003 0.000 0.195 186 D C 2.271 178.572 176.300 0.001 0.000 0.989 186 D CA 0.671 54.661 54.000 -0.015 0.000 0.827 186 D CB -0.182 40.613 40.800 -0.009 0.000 0.966 186 D HN 0.320 nan 8.370 nan 0.000 0.456 187 L N -0.597 120.609 121.223 -0.028 0.000 2.127 187 L HA -0.004 4.334 4.340 -0.003 0.000 0.203 187 L C 2.156 179.044 176.870 0.030 0.000 1.080 187 L CA 0.640 55.515 54.840 0.058 0.000 0.768 187 L CB -0.139 41.910 42.059 -0.017 0.000 0.924 187 L HN 0.009 nan 8.230 nan 0.000 0.444 188 M N -0.900 118.543 119.600 -0.263 0.000 2.940 188 M HA 0.090 4.568 4.480 -0.003 0.000 0.248 188 M C 2.263 178.416 176.300 -0.246 0.000 1.379 188 M CA 0.990 56.074 55.300 -0.360 0.000 1.262 188 M CB -0.757 31.300 32.600 -0.905 0.000 1.201 188 M HN 0.075 nan 8.290 nan 0.000 0.553 189 L N 0.541 121.586 121.223 -0.297 0.000 2.079 189 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 189 L C 2.499 179.349 176.870 -0.033 0.000 1.081 189 L CA 1.419 56.205 54.840 -0.091 0.000 0.752 189 L CB -0.913 41.138 42.059 -0.014 0.000 0.896 189 L HN 0.307 nan 8.230 nan 0.000 0.433 190 A N -0.857 121.943 122.820 -0.034 0.000 2.169 190 A HA -0.033 4.285 4.320 -0.003 0.000 0.212 190 A C 1.689 179.274 177.584 0.001 0.000 1.153 190 A CA 0.804 52.837 52.037 -0.007 0.000 0.756 190 A CB -0.182 18.817 19.000 -0.002 0.000 0.813 190 A HN 0.401 nan 8.150 nan 0.000 0.471 191 N N -0.604 118.099 118.700 0.005 0.000 2.197 191 N HA 0.060 4.799 4.740 -0.003 0.000 0.201 191 N C 0.443 175.964 175.510 0.019 0.000 1.148 191 N CA 1.119 54.178 53.050 0.014 0.000 0.883 191 N CB 0.783 39.292 38.487 0.035 0.000 1.012 191 N HN 0.632 nan 8.380 nan 0.000 0.507 192 T N -4.806 109.763 114.554 0.026 0.000 2.669 192 T HA 0.536 4.885 4.350 -0.003 0.000 0.283 192 T C 0.978 175.698 174.700 0.034 0.000 1.019 192 T CA -0.516 61.610 62.100 0.042 0.000 1.039 192 T CB 1.331 70.258 68.868 0.098 0.000 1.374 192 T HN -0.126 nan 8.240 nan 0.000 0.523 193 G N -0.418 108.409 108.800 0.045 0.000 3.042 193 G HA2 0.286 4.244 3.960 -0.003 0.000 0.212 193 G HA3 0.286 4.244 3.960 -0.003 0.000 0.212 193 G C 0.375 175.312 174.900 0.062 0.000 1.166 193 G CA -0.295 44.830 45.100 0.042 0.000 0.767 193 G HN 0.517 nan 8.290 nan 0.000 0.546 194 M N 2.225 121.873 119.600 0.080 0.000 2.249 194 M HA 0.284 4.762 4.480 -0.003 0.000 0.340 194 M C 0.834 177.212 176.300 0.130 0.000 1.166 194 M CA 0.485 55.855 55.300 0.118 0.000 1.115 194 M CB 0.985 33.671 32.600 0.142 0.000 1.606 194 M HN 0.170 nan 8.290 nan 0.000 0.448 195 T N 1.717 116.371 114.554 0.167 0.000 2.916 195 T HA 0.846 5.195 4.350 -0.003 0.000 0.292 195 T C -1.053 173.785 174.700 0.229 0.000 1.064 195 T CA -1.079 61.122 62.100 0.169 0.000 1.011 195 T CB 1.370 70.304 68.868 0.110 0.000 1.152 195 T HN 0.706 nan 8.240 nan 0.000 0.510 196 L N 1.585 122.927 121.223 0.197 0.000 2.455 196 L HA 0.749 5.087 4.340 -0.003 0.000 0.264 196 L C -0.644 176.305 176.870 0.131 0.000 0.968 196 L CA -0.427 54.501 54.840 0.147 0.000 0.827 196 L CB 2.239 44.347 42.059 0.081 0.000 1.317 196 L HN 1.197 nan 8.230 nan 0.000 0.407 197 T N -0.603 114.026 114.554 0.125 0.000 2.924 197 T HA 0.617 4.965 4.350 -0.003 0.000 0.291 197 T C -0.410 174.309 174.700 0.031 0.000 1.045 197 T CA -0.670 61.490 62.100 0.100 0.000 1.015 197 T CB 1.826 70.803 68.868 0.180 0.000 1.103 197 T HN 0.487 nan 8.240 nan 0.000 0.496 198 T N 2.361 116.928 114.554 0.022 0.000 2.771 198 T HA 0.392 4.741 4.350 -0.003 0.000 0.281 198 T C 0.047 174.749 174.700 0.003 0.000 0.982 198 T CA -0.643 61.457 62.100 -0.000 0.000 0.978 198 T CB 0.985 69.852 68.868 -0.001 0.000 0.930 198 T HN 0.637 nan 8.240 nan 0.000 0.447 199 E N 1.753 121.948 120.200 -0.010 0.000 2.369 199 E HA 0.121 4.469 4.350 -0.003 0.000 0.255 199 E C 0.865 177.462 176.600 -0.005 0.000 1.172 199 E CA -0.485 55.911 56.400 -0.007 0.000 0.932 199 E CB 0.902 30.590 29.700 -0.019 0.000 1.040 199 E HN 0.636 nan 8.360 nan 0.000 0.454 200 E N 0.745 120.943 120.200 -0.003 0.000 2.333 200 E HA -0.160 4.189 4.350 -0.003 0.000 0.198 200 E C 0.977 177.575 176.600 -0.004 0.000 1.007 200 E CA 0.661 57.059 56.400 -0.003 0.000 0.845 200 E CB -0.016 29.684 29.700 -0.001 0.000 0.766 200 E HN 0.371 nan 8.360 nan 0.000 0.507 201 N N -0.631 118.065 118.700 -0.007 0.000 2.280 201 N HA 0.033 4.771 4.740 -0.003 0.000 0.192 201 N C 1.106 176.611 175.510 -0.008 0.000 1.109 201 N CA 0.784 53.829 53.050 -0.007 0.000 0.855 201 N CB 0.843 39.326 38.487 -0.008 0.000 0.974 201 N HN 0.138 nan 8.380 nan 0.000 0.482 202 G N -0.674 108.120 108.800 -0.010 0.000 2.175 202 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.244 202 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.244 202 G C -0.065 174.824 174.900 -0.018 0.000 0.982 202 G CA 0.345 45.438 45.100 -0.011 0.000 0.641 202 G HN 0.431 nan 8.290 nan 0.000 0.527 203 T N 1.623 116.164 114.554 -0.022 0.000 2.870 203 T HA 0.559 4.908 4.350 -0.003 0.000 0.300 203 T C 0.696 175.365 174.700 -0.051 0.000 0.989 203 T CA 0.611 62.690 62.100 -0.034 0.000 1.139 203 T CB 1.558 70.405 68.868 -0.036 0.000 0.920 203 T HN 1.334 nan 8.240 nan 0.000 0.537 204 A N 3.299 126.076 122.820 -0.071 0.000 2.328 204 A HA 0.613 4.931 4.320 -0.003 0.000 0.284 204 A C -0.431 177.068 177.584 -0.141 0.000 1.160 204 A CA -0.572 51.403 52.037 -0.103 0.000 0.818 204 A CB 0.126 19.046 19.000 -0.133 0.000 1.087 204 A HN 0.684 nan 8.150 nan 0.000 0.504 205 L N 4.086 125.218 121.223 -0.152 0.000 2.319 205 L HA 0.579 4.917 4.340 -0.003 0.000 0.281 205 L C -0.800 175.884 176.870 -0.309 0.000 1.005 205 L CA -0.222 54.474 54.840 -0.239 0.000 0.828 205 L CB 1.001 42.909 42.059 -0.251 0.000 1.227 205 L HN 0.609 nan 8.230 nan 0.000 0.415 206 I N 5.238 125.623 120.570 -0.309 0.000 2.325 206 I HA 0.262 4.430 4.170 -0.003 0.000 0.291 206 I C -0.206 175.754 176.117 -0.261 0.000 1.019 206 I CA -0.396 60.776 61.300 -0.213 0.000 1.302 206 I CB 0.433 38.335 38.000 -0.162 0.000 1.401 206 I HN 0.484 nan 8.210 nan 0.000 0.485 207 H N 6.044 125.120 119.070 0.009 0.000 2.519 207 H HA 0.354 4.908 4.556 -0.004 0.000 0.316 207 H C -0.662 174.685 175.328 0.031 0.000 1.065 207 H CA -0.578 55.476 56.048 0.009 0.000 1.264 207 H CB 1.873 31.640 29.762 0.008 0.000 1.413 207 H HN 0.221 nan 8.280 nan 0.000 0.465 208 V N 6.959 126.945 119.914 0.120 0.000 2.370 208 V HA 0.161 4.279 4.120 -0.003 0.000 0.279 208 V C -1.633 174.512 176.094 0.085 0.000 1.029 208 V CA -1.399 60.959 62.300 0.097 0.000 0.870 208 V CB 1.454 33.323 31.823 0.078 0.000 0.984 208 V HN 0.657 nan 8.190 nan 0.000 0.451 209 P HA 0.277 nan 4.420 nan 0.000 0.307 209 P C -0.295 177.026 177.300 0.035 0.000 1.306 209 P CA -0.376 62.752 63.100 0.048 0.000 0.742 209 P CB 0.710 32.433 31.700 0.038 0.000 1.349 210 A N -0.030 122.803 122.820 0.020 0.000 2.531 210 A HA 0.101 4.419 4.320 -0.003 0.000 0.236 210 A C 1.811 179.402 177.584 0.012 0.000 1.062 210 A CA 0.255 52.299 52.037 0.012 0.000 0.760 210 A CB -0.928 18.075 19.000 0.003 0.000 0.995 210 A HN 0.462 nan 8.150 nan 0.000 0.501 211 S N 0.735 116.439 115.700 0.006 0.000 2.402 211 S HA -0.180 4.288 4.470 -0.003 0.000 0.233 211 S C 1.850 176.446 174.600 -0.006 0.000 1.030 211 S CA 1.738 59.939 58.200 0.002 0.000 1.003 211 S CB -0.205 62.990 63.200 -0.007 0.000 0.813 211 S HN 0.913 nan 8.310 nan 0.000 0.477 212 E N 1.432 121.626 120.200 -0.010 0.000 2.299 212 E HA -0.051 4.298 4.350 -0.003 0.000 0.193 212 E C 0.862 177.456 176.600 -0.010 0.000 0.998 212 E CA 0.642 57.033 56.400 -0.015 0.000 0.851 212 E CB -0.320 29.369 29.700 -0.017 0.000 0.795 212 E HN 0.558 nan 8.360 nan 0.000 0.492 213 E N 0.633 120.832 120.200 -0.002 0.000 2.437 213 E HA 0.169 4.518 4.350 -0.003 0.000 0.189 213 E C 1.724 178.330 176.600 0.011 0.000 1.054 213 E CA -0.208 56.193 56.400 0.002 0.000 0.874 213 E CB 0.030 29.732 29.700 0.004 0.000 1.011 213 E HN 0.327 nan 8.360 nan 0.000 0.474 214 I N 0.405 120.983 120.570 0.013 0.000 2.353 214 I HA -0.167 4.001 4.170 -0.003 0.000 0.248 214 I C 0.598 176.724 176.117 0.014 0.000 1.119 214 I CA 0.242 61.559 61.300 0.028 0.000 1.417 214 I CB -0.155 37.867 38.000 0.037 0.000 1.078 214 I HN -0.125 nan 8.210 nan 0.000 0.421 215 S N 1.657 117.353 115.700 -0.006 0.000 3.310 215 S HA -0.092 4.376 4.470 -0.003 0.000 0.381 215 S C -2.038 172.548 174.600 -0.024 0.000 0.908 215 S CA -0.278 57.911 58.200 -0.018 0.000 1.333 215 S CB -1.534 61.659 63.200 -0.012 0.000 0.931 215 S HN 0.323 nan 8.310 nan 0.000 0.570 216 P HA 0.235 nan 4.420 nan 0.000 0.277 216 P C -0.080 177.179 177.300 -0.069 0.000 1.240 216 P CA -0.589 62.474 63.100 -0.061 0.000 0.798 216 P CB 0.559 32.183 31.700 -0.127 0.000 0.979 217 N N 1.247 119.908 118.700 -0.066 0.000 2.416 217 N HA -0.014 4.725 4.740 -0.003 0.000 0.265 217 N C 1.309 176.761 175.510 -0.097 0.000 1.195 217 N CA 0.288 53.299 53.050 -0.065 0.000 0.943 217 N CB 0.066 38.523 38.487 -0.050 0.000 1.115 217 N HN 0.378 nan 8.380 nan 0.000 0.481 218 T N 0.236 114.740 114.554 -0.083 0.000 2.849 218 T HA -0.145 4.203 4.350 -0.003 0.000 0.270 218 T C 1.564 176.210 174.700 -0.091 0.000 1.066 218 T CA 1.476 63.521 62.100 -0.090 0.000 1.130 218 T CB -0.222 68.605 68.868 -0.068 0.000 0.864 218 T HN 0.336 nan 8.240 nan 0.000 0.481 219 S N 0.911 116.566 115.700 -0.075 0.000 2.428 219 S HA 0.089 4.557 4.470 -0.003 0.000 0.230 219 S C 1.931 176.480 174.600 -0.085 0.000 1.014 219 S CA 0.475 58.639 58.200 -0.061 0.000 0.957 219 S CB -0.032 63.147 63.200 -0.035 0.000 0.784 219 S HN 0.452 nan 8.310 nan 0.000 0.499 220 K N 0.038 120.354 120.400 -0.139 0.000 2.367 220 K HA 0.402 4.720 4.320 -0.003 0.000 0.198 220 K C 0.320 176.611 176.600 -0.515 0.000 1.132 220 K CA 0.421 56.555 56.287 -0.254 0.000 0.941 220 K CB 0.586 32.976 32.500 -0.182 0.000 1.052 220 K HN 0.298 nan 8.250 nan 0.000 0.507 221 I N 1.247 121.592 120.570 -0.376 0.000 2.582 221 I HA 0.349 4.517 4.170 -0.003 0.000 0.292 221 I C -0.876 175.055 176.117 -0.310 0.000 1.066 221 I CA -0.735 60.315 61.300 -0.417 0.000 1.053 221 I CB 2.406 40.192 38.000 -0.356 0.000 1.241 221 I HN -0.102 nan 8.210 nan 0.000 0.421 222 M N 7.032 126.444 119.600 -0.313 0.000 2.227 222 M HA 0.577 5.055 4.480 -0.003 0.000 0.335 222 M C -2.074 174.016 176.300 -0.350 0.000 1.053 222 M CA -0.742 54.407 55.300 -0.251 0.000 0.973 222 M CB 1.898 34.401 32.600 -0.162 0.000 1.623 222 M HN 0.521 nan 8.290 nan 0.000 0.434 223 L N 5.401 126.438 121.223 -0.309 0.000 2.356 223 L HA 0.664 5.002 4.340 -0.003 0.000 0.277 223 L C -1.093 175.667 176.870 -0.184 0.000 0.996 223 L CA -0.217 54.423 54.840 -0.333 0.000 0.822 223 L CB 1.357 43.210 42.059 -0.344 0.000 1.256 223 L HN 0.726 nan 8.230 nan 0.000 0.413 224 R N 1.735 122.149 120.500 -0.143 0.000 2.875 224 R HA 0.447 4.785 4.340 -0.003 0.000 0.251 224 R C 0.656 176.916 176.300 -0.065 0.000 1.123 224 R CA -0.361 55.687 56.100 -0.087 0.000 1.064 224 R CB 1.403 31.665 30.300 -0.064 0.000 1.205 224 R HN 0.722 nan 8.270 nan 0.000 0.503 225 S N -0.008 115.657 115.700 -0.057 0.000 2.371 225 S HA 0.039 4.507 4.470 -0.003 0.000 0.224 225 S C 0.913 175.487 174.600 -0.042 0.000 1.029 225 S CA 0.932 59.100 58.200 -0.053 0.000 0.978 225 S CB 0.162 63.322 63.200 -0.068 0.000 0.833 225 S HN 0.484 nan 8.310 nan 0.000 0.466 226 M N 0.194 119.773 119.600 -0.035 0.000 2.591 226 M HA 0.553 5.032 4.480 -0.003 0.000 0.306 226 M C 0.768 177.071 176.300 0.004 0.000 1.190 226 M CA -0.677 54.614 55.300 -0.016 0.000 0.889 226 M CB 1.610 34.200 32.600 -0.017 0.000 1.728 226 M HN -0.023 nan 8.290 nan 0.000 0.458 227 E N 2.238 122.454 120.200 0.027 0.000 2.153 227 E HA -0.120 4.228 4.350 -0.003 0.000 0.194 227 E C 1.437 178.070 176.600 0.055 0.000 0.988 227 E CA 2.285 58.708 56.400 0.039 0.000 0.811 227 E CB -1.010 28.709 29.700 0.031 0.000 0.746 227 E HN 0.778 nan 8.360 nan 0.000 0.466 228 V N -1.006 118.956 119.914 0.080 0.000 3.141 228 V HA -0.019 4.099 4.120 -0.003 0.000 0.265 228 V C 1.814 177.942 176.094 0.057 0.000 1.126 228 V CA 1.409 63.764 62.300 0.091 0.000 1.141 228 V CB -0.662 31.253 31.823 0.153 0.000 0.743 228 V HN 0.039 nan 8.190 nan 0.000 0.492 229 E N 0.454 120.673 120.200 0.032 0.000 2.358 229 E HA 0.112 4.461 4.350 -0.003 0.000 0.195 229 E C 1.860 178.460 176.600 0.001 0.000 1.010 229 E CA 0.618 57.027 56.400 0.015 0.000 0.856 229 E CB -0.019 29.677 29.700 -0.007 0.000 0.795 229 E HN 0.569 nan 8.360 nan 0.000 0.504 230 L N 0.506 121.726 121.223 -0.005 0.000 2.554 230 L HA -0.003 4.335 4.340 -0.003 0.000 0.226 230 L C 2.067 178.919 176.870 -0.029 0.000 1.137 230 L CA 0.124 54.950 54.840 -0.022 0.000 0.863 230 L CB 0.156 42.203 42.059 -0.020 0.000 0.985 230 L HN 0.020 nan 8.230 nan 0.000 0.451 231 S N -0.686 115.005 115.700 -0.014 0.000 2.382 231 S HA -0.156 4.312 4.470 -0.003 0.000 0.228 231 S C 2.175 176.815 174.600 0.068 0.000 1.027 231 S CA 1.518 59.719 58.200 0.001 0.000 0.991 231 S CB -0.046 63.037 63.200 -0.195 0.000 0.823 231 S HN 0.399 nan 8.310 nan 0.000 0.469 232 S N 1.630 117.360 115.700 0.050 0.000 2.402 232 S HA 0.024 4.492 4.470 -0.003 0.000 0.229 232 S C 2.185 176.795 174.600 0.017 0.000 1.021 232 S CA 0.838 59.072 58.200 0.056 0.000 0.974 232 S CB -0.369 62.857 63.200 0.043 0.000 0.800 232 S HN 0.603 nan 8.310 nan 0.000 0.484 233 A N 1.141 123.950 122.820 -0.018 0.000 1.929 233 A HA 0.045 4.364 4.320 -0.003 0.000 0.216 233 A C 2.059 179.599 177.584 -0.074 0.000 1.176 233 A CA 1.016 53.027 52.037 -0.043 0.000 0.628 233 A CB -0.532 18.436 19.000 -0.053 0.000 0.816 233 A HN 0.417 nan 8.150 nan 0.000 0.444 234 L N 0.091 121.238 121.223 -0.127 0.000 2.156 234 L HA -0.051 4.288 4.340 -0.003 0.000 0.208 234 L C 2.072 178.839 176.870 -0.173 0.000 1.095 234 L CA 2.037 56.731 54.840 -0.245 0.000 0.770 234 L CB -0.558 41.176 42.059 -0.543 0.000 0.914 234 L HN 0.496 nan 8.230 nan 0.000 0.439 235 E N -1.055 119.128 120.200 -0.028 0.000 2.106 235 E HA -0.195 4.154 4.350 -0.003 0.000 0.192 235 E C 1.923 178.546 176.600 0.040 0.000 0.984 235 E CA 1.718 58.175 56.400 0.096 0.000 0.806 235 E CB -0.174 29.640 29.700 0.189 0.000 0.750 235 E HN 0.698 nan 8.360 nan 0.000 0.458 236 T N -3.177 111.383 114.554 0.010 0.000 3.014 236 T HA 0.150 4.498 4.350 -0.003 0.000 0.263 236 T C 1.531 176.218 174.700 -0.021 0.000 1.078 236 T CA 0.589 62.689 62.100 -0.000 0.000 1.135 236 T CB 0.453 69.320 68.868 -0.003 0.000 0.895 236 T HN 0.272 nan 8.240 nan 0.000 0.480 237 G N 1.133 109.907 108.800 -0.043 0.000 2.141 237 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.195 237 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.195 237 G C 0.325 175.191 174.900 -0.056 0.000 1.012 237 G CA 0.373 45.437 45.100 -0.060 0.000 0.696 237 G HN 0.577 nan 8.290 nan 0.000 0.508 238 E N -0.388 119.780 120.200 -0.053 0.000 2.216 238 E HA 0.199 4.548 4.350 -0.003 0.000 0.192 238 E C 1.389 177.956 176.600 -0.055 0.000 0.988 238 E CA 0.970 57.341 56.400 -0.049 0.000 0.834 238 E CB 0.013 29.687 29.700 -0.044 0.000 0.772 238 E HN 0.884 nan 8.360 nan 0.000 0.479 239 I N -2.998 117.532 120.570 -0.066 0.000 2.730 239 I HA 0.347 4.515 4.170 -0.003 0.000 0.298 239 I C -0.183 175.876 176.117 -0.097 0.000 1.089 239 I CA -0.997 60.270 61.300 -0.054 0.000 1.041 239 I CB 2.163 40.143 38.000 -0.033 0.000 1.235 239 I HN -0.304 nan 8.210 nan 0.000 0.423 240 D N 2.301 122.646 120.400 -0.093 0.000 2.259 240 D HA 0.074 4.712 4.640 -0.003 0.000 0.216 240 D C -0.425 175.513 176.300 -0.602 0.000 0.961 240 D CA 1.764 55.565 54.000 -0.332 0.000 0.878 240 D CB 0.218 40.855 40.800 -0.272 0.000 1.009 240 D HN 0.480 nan 8.370 nan 0.000 0.490 241 Y N -0.347 120.017 120.300 0.107 0.000 2.545 241 Y HA 0.506 5.053 4.550 -0.006 0.000 0.348 241 Y C -0.617 175.342 175.900 0.098 0.000 1.002 241 Y CA -1.222 56.931 58.100 0.088 0.000 1.039 241 Y CB 2.112 40.612 38.460 0.067 0.000 1.271 241 Y HN -0.266 nan 8.280 nan 0.000 0.467 242 L N 2.303 123.630 121.223 0.173 0.000 2.439 242 L HA 0.515 4.853 4.340 -0.003 0.000 0.270 242 L C -1.935 174.981 176.870 0.077 0.000 0.972 242 L CA -1.037 53.886 54.840 0.138 0.000 0.836 242 L CB 0.914 42.978 42.059 0.009 0.000 1.255 242 L HN 0.538 nan 8.230 nan 0.000 0.404 243 Y N 6.445 126.801 120.300 0.093 0.000 2.584 243 Y HA 0.521 5.068 4.550 -0.005 0.000 0.351 243 Y C 0.401 176.250 175.900 -0.085 0.000 1.030 243 Y CA 0.590 58.686 58.100 -0.006 0.000 1.332 243 Y CB 0.497 38.974 38.460 0.029 0.000 1.148 243 Y HN 0.579 nan 8.280 nan 0.000 0.528 244 I N 1.369 121.908 120.570 -0.051 0.000 3.263 244 I HA 0.328 4.496 4.170 -0.003 0.000 0.314 244 I C -1.289 174.705 176.117 -0.206 0.000 1.269 244 I CA -1.232 59.974 61.300 -0.157 0.000 0.942 244 I CB 1.757 39.759 38.000 0.002 0.000 1.305 244 I HN 0.207 nan 8.210 nan 0.000 0.474 245 Y N 2.072 122.391 120.300 0.033 0.000 2.357 245 Y HA 0.248 4.798 4.550 -0.001 0.000 0.340 245 Y C 1.425 177.290 175.900 -0.059 0.000 1.260 245 Y CA 0.107 58.209 58.100 0.005 0.000 1.425 245 Y CB 0.321 38.824 38.460 0.071 0.000 1.326 245 Y HN 0.431 nan 8.280 nan 0.000 0.580 246 R N 0.440 120.966 120.500 0.044 0.000 2.075 246 R HA -0.171 4.168 4.340 -0.003 0.000 0.232 246 R C 2.154 178.403 176.300 -0.084 0.000 1.126 246 R CA 1.695 57.677 56.100 -0.196 0.000 0.963 246 R CB -0.267 29.904 30.300 -0.216 0.000 0.858 246 R HN 0.918 nan 8.270 nan 0.000 0.435 247 S N -0.208 115.513 115.700 0.036 0.000 2.359 247 S HA -0.118 4.350 4.470 -0.003 0.000 0.224 247 S C 2.033 176.685 174.600 0.087 0.000 1.035 247 S CA 1.563 59.792 58.200 0.049 0.000 1.018 247 S CB -0.683 62.543 63.200 0.043 0.000 0.876 247 S HN 0.170 nan 8.310 nan 0.000 0.448 248 V N 2.649 122.663 119.914 0.167 0.000 2.427 248 V HA -0.054 4.064 4.120 -0.003 0.000 0.248 248 V C 3.120 179.362 176.094 0.246 0.000 1.051 248 V CA 1.486 63.935 62.300 0.249 0.000 1.048 248 V CB -1.623 30.382 31.823 0.304 0.000 0.666 248 V HN 0.677 nan 8.190 nan 0.000 0.456 249 A N -0.181 122.740 122.820 0.169 0.000 1.930 249 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 249 A C 2.203 179.847 177.584 0.099 0.000 1.175 249 A CA 1.694 53.852 52.037 0.201 0.000 0.627 249 A CB -0.363 18.715 19.000 0.130 0.000 0.815 249 A HN 0.614 nan 8.150 nan 0.000 0.443 250 E N -0.601 119.636 120.200 0.063 0.000 2.158 250 E HA -0.145 4.203 4.350 -0.003 0.000 0.191 250 E C 2.155 178.743 176.600 -0.019 0.000 0.982 250 E CA 0.893 57.324 56.400 0.052 0.000 0.823 250 E CB -0.115 29.621 29.700 0.059 0.000 0.766 250 E HN 0.719 nan 8.360 nan 0.000 0.468 251 Q N -0.446 119.335 119.800 -0.030 0.000 2.230 251 Q HA -0.123 4.215 4.340 -0.003 0.000 0.202 251 Q C 1.240 177.059 176.000 -0.302 0.000 0.963 251 Q CA 1.083 56.809 55.803 -0.129 0.000 0.866 251 Q CB 0.088 28.763 28.738 -0.105 0.000 0.931 251 Q HN 0.390 nan 8.270 nan 0.000 0.452 252 H N -1.955 116.933 119.070 -0.303 0.000 2.654 252 H HA 0.223 4.778 4.556 -0.002 0.000 0.264 252 H C 0.824 175.796 175.328 -0.595 0.000 0.954 252 H CA 0.639 56.352 56.048 -0.560 0.000 1.199 252 H CB 1.112 30.239 29.762 -1.058 0.000 1.446 252 H HN 0.327 nan 8.280 nan 0.000 0.516 253 G N 0.208 108.830 108.800 -0.296 0.000 2.165 253 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.226 253 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.226 253 G C -0.477 174.391 174.900 -0.052 0.000 1.035 253 G CA -0.299 44.716 45.100 -0.142 0.000 0.744 253 G HN 0.113 nan 8.290 nan 0.000 0.501 254 F N 0.907 120.908 119.950 0.085 0.000 2.375 254 F HA 0.530 5.057 4.527 -0.000 0.000 0.333 254 F C 1.092 176.891 175.800 -0.002 0.000 1.104 254 F CA -1.282 56.731 58.000 0.021 0.000 1.149 254 F CB 0.666 39.691 39.000 0.041 0.000 1.190 254 F HN 0.143 nan 8.300 nan 0.000 0.533 255 E N 1.139 121.325 120.200 -0.023 0.000 2.366 255 E HA 0.307 4.655 4.350 -0.003 0.000 0.266 255 E C -1.325 175.162 176.600 -0.188 0.000 1.051 255 E CA -0.203 55.999 56.400 -0.330 0.000 0.884 255 E CB 0.978 30.167 29.700 -0.851 0.000 1.006 255 E HN 0.553 nan 8.360 nan 0.000 0.417 256 Y N -2.172 118.094 120.300 -0.057 0.000 2.644 256 Y HA 0.590 5.138 4.550 -0.004 0.000 0.338 256 Y C -1.233 174.781 175.900 0.190 0.000 1.119 256 Y CA -1.400 56.774 58.100 0.124 0.000 1.060 256 Y CB 0.670 39.180 38.460 0.084 0.000 1.294 256 Y HN 0.119 nan 8.280 nan 0.000 0.472 257 V N 2.305 122.434 119.914 0.358 0.000 2.347 257 V HA 0.675 4.793 4.120 -0.003 0.000 0.280 257 V C 0.126 176.316 176.094 0.159 0.000 1.021 257 V CA -0.630 61.775 62.300 0.174 0.000 0.847 257 V CB 0.801 32.646 31.823 0.036 0.000 0.990 257 V HN 0.995 nan 8.190 nan 0.000 0.444 258 A N 7.076 129.993 122.820 0.162 0.000 2.457 258 A HA 0.527 4.846 4.320 -0.003 0.000 0.298 258 A C 0.062 177.657 177.584 0.018 0.000 1.288 258 A CA -0.201 51.922 52.037 0.142 0.000 0.956 258 A CB -0.448 18.647 19.000 0.158 0.000 1.135 258 A HN 0.834 nan 8.150 nan 0.000 0.535 259 L N 3.425 124.594 121.223 -0.089 0.000 2.467 259 L HA 0.206 4.545 4.340 -0.003 0.000 0.270 259 L C -1.935 174.868 176.870 -0.113 0.000 1.205 259 L CA -1.685 53.052 54.840 -0.172 0.000 0.828 259 L CB 0.235 42.095 42.059 -0.331 0.000 1.101 259 L HN 0.405 nan 8.230 nan 0.000 0.479 260 P HA 0.016 nan 4.420 nan 0.000 0.265 260 P C -1.945 175.177 177.300 -0.297 0.000 1.193 260 P CA -0.985 61.939 63.100 -0.294 0.000 0.765 260 P CB 0.077 31.308 31.700 -0.781 0.000 0.823 261 P HA -0.217 nan 4.420 nan 0.000 0.220 261 P C 0.946 177.965 177.300 -0.468 0.000 1.144 261 P CA 1.505 64.486 63.100 -0.199 0.000 0.800 261 P CB -0.276 31.382 31.700 -0.069 0.000 0.772 262 A N -0.171 122.143 122.820 -0.842 0.000 2.066 262 A HA -0.034 4.284 4.320 -0.003 0.000 0.218 262 A C 2.043 179.533 177.584 -0.157 0.000 1.157 262 A CA 1.204 52.713 52.037 -0.880 0.000 0.670 262 A CB -1.069 17.534 19.000 -0.662 0.000 0.804 262 A HN 0.414 nan 8.150 nan 0.000 0.453 263 I N -4.037 116.473 120.570 -0.101 0.000 4.403 263 I HA 0.182 4.351 4.170 -0.003 0.000 0.331 263 I C 0.898 177.003 176.117 -0.019 0.000 1.327 263 I CA 0.671 61.995 61.300 0.039 0.000 1.175 263 I CB 0.321 38.308 38.000 -0.022 0.000 1.165 263 I HN 0.084 nan 8.210 nan 0.000 0.413 264 D N 2.484 122.844 120.400 -0.067 0.000 2.349 264 D HA -0.039 4.599 4.640 -0.003 0.000 0.224 264 D C 1.164 177.335 176.300 -0.215 0.000 1.029 264 D CA 0.082 54.003 54.000 -0.133 0.000 0.879 264 D CB -0.283 40.451 40.800 -0.110 0.000 0.906 264 D HN 0.531 nan 8.370 nan 0.000 0.528 265 L N 0.171 121.079 121.223 -0.524 0.000 3.843 265 L HA -0.266 4.072 4.340 -0.003 0.000 0.411 265 L C 1.200 177.918 176.870 -0.253 0.000 1.205 265 L CA 0.612 54.947 54.840 -0.842 0.000 0.945 265 L CB -2.672 39.067 42.059 -0.532 0.000 1.929 265 L HN 0.294 nan 8.230 nan 0.000 0.934 266 S N -3.821 111.872 115.700 -0.012 0.000 2.506 266 S HA 0.165 4.633 4.470 -0.003 0.000 0.219 266 S C 0.718 175.428 174.600 0.183 0.000 1.031 266 S CA 0.434 58.687 58.200 0.088 0.000 0.911 266 S CB 0.940 64.183 63.200 0.071 0.000 0.812 266 S HN 0.359 nan 8.310 nan 0.000 0.497 267 S N 0.459 116.362 115.700 0.339 0.000 2.475 267 S HA 0.600 5.069 4.470 -0.003 0.000 0.298 267 S C 0.684 175.477 174.600 0.321 0.000 1.119 267 S CA -0.821 57.568 58.200 0.315 0.000 1.085 267 S CB 0.870 64.291 63.200 0.368 0.000 1.028 267 S HN 0.410 nan 8.310 nan 0.000 0.489 268 L N 3.799 125.128 121.223 0.177 0.000 2.217 268 L HA 0.025 4.364 4.340 -0.003 0.000 0.211 268 L C 2.200 179.094 176.870 0.040 0.000 1.107 268 L CA 1.033 55.944 54.840 0.119 0.000 0.783 268 L CB -0.288 41.810 42.059 0.066 0.000 0.919 268 L HN 0.716 nan 8.230 nan 0.000 0.442 269 E N -0.658 119.533 120.200 -0.016 0.000 2.208 269 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 269 E C 0.930 177.330 176.600 -0.333 0.000 0.988 269 E CA 0.913 57.206 56.400 -0.178 0.000 0.828 269 E CB 0.068 29.620 29.700 -0.246 0.000 0.763 269 E HN 0.494 nan 8.360 nan 0.000 0.478 270 Y N -0.082 120.087 120.300 -0.219 0.000 2.532 270 Y HA 0.257 4.806 4.550 -0.002 0.000 0.283 270 Y C 1.748 177.148 175.900 -0.835 0.000 1.181 270 Y CA -0.115 57.674 58.100 -0.519 0.000 1.256 270 Y CB 0.038 38.113 38.460 -0.643 0.000 1.112 270 Y HN 0.037 nan 8.280 nan 0.000 0.521 271 A N -0.128 122.540 122.820 -0.253 0.000 1.940 271 A HA -0.207 4.111 4.320 -0.003 0.000 0.219 271 A C 1.751 179.317 177.584 -0.030 0.000 1.176 271 A CA 2.186 54.205 52.037 -0.031 0.000 0.631 271 A CB -0.331 18.715 19.000 0.077 0.000 0.814 271 A HN 0.332 nan 8.150 nan 0.000 0.446 272 D N -0.666 119.690 120.400 -0.073 0.000 2.178 272 D HA -0.106 4.532 4.640 -0.003 0.000 0.202 272 D C 1.796 178.081 176.300 -0.026 0.000 0.974 272 D CA 1.302 55.281 54.000 -0.034 0.000 0.841 272 D CB -0.329 40.446 40.800 -0.042 0.000 0.953 272 D HN 0.530 nan 8.370 nan 0.000 0.478 273 N N -0.591 118.064 118.700 -0.076 0.000 2.207 273 N HA -0.145 4.593 4.740 -0.003 0.000 0.182 273 N C 1.356 176.893 175.510 0.046 0.000 1.020 273 N CA 0.902 53.937 53.050 -0.026 0.000 0.858 273 N CB -0.152 38.329 38.487 -0.009 0.000 0.991 273 N HN 0.079 nan 8.380 nan 0.000 0.427 274 Y N 0.892 121.237 120.300 0.075 0.000 2.274 274 Y HA -0.055 4.494 4.550 -0.003 0.000 0.290 274 Y C 2.641 178.553 175.900 0.021 0.000 1.145 274 Y CA 1.079 59.206 58.100 0.045 0.000 1.203 274 Y CB -1.243 37.252 38.460 0.058 0.000 0.984 274 Y HN 0.155 nan 8.280 nan 0.000 0.533 275 S N -0.074 115.725 115.700 0.165 0.000 2.547 275 S HA -0.121 4.347 4.470 -0.003 0.000 0.235 275 S C 1.355 175.977 174.600 0.037 0.000 0.980 275 S CA 0.628 58.878 58.200 0.082 0.000 0.941 275 S CB -0.452 62.784 63.200 0.060 0.000 0.763 275 S HN 0.462 nan 8.310 nan 0.000 0.532 276 K N 0.659 121.083 120.400 0.041 0.000 2.505 276 K HA 0.318 4.636 4.320 -0.003 0.000 0.192 276 K C -0.194 176.396 176.600 -0.015 0.000 1.025 276 K CA 0.021 56.314 56.287 0.010 0.000 1.086 276 K CB 0.416 32.925 32.500 0.015 0.000 0.840 276 K HN 0.311 nan 8.250 nan 0.000 0.514 277 V N 1.079 120.983 119.914 -0.017 0.000 2.638 277 V HA 0.262 4.380 4.120 -0.003 0.000 0.306 277 V C -1.718 174.327 176.094 -0.082 0.000 1.052 277 V CA -0.591 61.669 62.300 -0.067 0.000 0.885 277 V CB 1.933 33.714 31.823 -0.071 0.000 0.999 277 V HN 0.105 nan 8.190 nan 0.000 0.424 278 Q N 3.818 123.541 119.800 -0.129 0.000 2.423 278 Q HA 0.730 5.068 4.340 -0.003 0.000 0.278 278 Q C -1.773 174.107 176.000 -0.200 0.000 1.097 278 Q CA -0.810 54.900 55.803 -0.155 0.000 0.809 278 Q CB 3.061 31.713 28.738 -0.143 0.000 1.391 278 Q HN 0.591 nan 8.270 nan 0.000 0.428 279 V N 1.401 121.179 119.914 -0.228 0.000 2.444 279 V HA 0.301 4.419 4.120 -0.003 0.000 0.294 279 V C -0.697 175.255 176.094 -0.236 0.000 1.022 279 V CA -0.649 61.516 62.300 -0.225 0.000 0.850 279 V CB 1.706 33.417 31.823 -0.187 0.000 0.992 279 V HN 0.711 nan 8.190 nan 0.000 0.426 280 E N 4.984 125.057 120.200 -0.212 0.000 2.134 280 E HA 0.551 4.900 4.350 -0.003 0.000 0.278 280 E C -0.447 176.113 176.600 -0.065 0.000 0.959 280 E CA -0.592 55.719 56.400 -0.147 0.000 0.783 280 E CB 1.156 30.773 29.700 -0.138 0.000 1.095 280 E HN 0.636 nan 8.360 nan 0.000 0.399 281 M N 3.198 122.764 119.600 -0.056 0.000 2.163 281 M HA 0.042 4.520 4.480 -0.003 0.000 0.305 281 M C 1.340 177.649 176.300 0.014 0.000 1.166 281 M CA -0.198 55.095 55.300 -0.011 0.000 1.132 281 M CB 1.014 33.602 32.600 -0.019 0.000 1.413 281 M HN 0.505 nan 8.290 nan 0.000 0.478 282 V N 1.792 121.720 119.914 0.023 0.000 2.469 282 V HA -0.253 3.865 4.120 -0.003 0.000 0.251 282 V C 1.811 177.913 176.094 0.013 0.000 1.064 282 V CA 2.477 64.791 62.300 0.024 0.000 1.066 282 V CB -0.707 31.128 31.823 0.020 0.000 0.667 282 V HN 1.010 nan 8.190 nan 0.000 0.461 283 N N 0.265 118.967 118.700 0.003 0.000 2.461 283 N HA 0.169 4.908 4.740 -0.003 0.000 0.188 283 N C 1.317 176.824 175.510 -0.004 0.000 1.134 283 N CA 1.109 54.157 53.050 -0.002 0.000 0.878 283 N CB 0.165 38.647 38.487 -0.009 0.000 0.972 283 N HN 0.687 nan 8.380 nan 0.000 0.456 284 G N -0.686 108.114 108.800 -0.001 0.000 2.175 284 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.244 284 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.244 284 G C -0.507 174.377 174.900 -0.026 0.000 0.982 284 G CA -0.095 45.003 45.100 -0.003 0.000 0.641 284 G HN 0.377 nan 8.290 nan 0.000 0.527 285 E N 0.406 120.581 120.200 -0.041 0.000 2.316 285 E HA 0.464 4.813 4.350 -0.003 0.000 0.275 285 E C 0.096 176.630 176.600 -0.109 0.000 1.029 285 E CA -0.221 56.137 56.400 -0.070 0.000 0.871 285 E CB 2.044 31.702 29.700 -0.070 0.000 1.022 285 E HN 0.197 nan 8.360 nan 0.000 0.418 286 V N 3.718 123.556 119.914 -0.126 0.000 2.417 286 V HA 0.237 4.355 4.120 -0.003 0.000 0.291 286 V C 0.128 176.089 176.094 -0.221 0.000 1.024 286 V CA -0.842 61.357 62.300 -0.167 0.000 0.861 286 V CB 1.622 33.367 31.823 -0.129 0.000 0.985 286 V HN 0.469 nan 8.190 nan 0.000 0.436 287 V N 2.135 121.851 119.914 -0.330 0.000 2.547 287 V HA 0.785 4.904 4.120 -0.003 0.000 0.299 287 V C -0.027 175.884 176.094 -0.306 0.000 1.040 287 V CA -0.249 61.801 62.300 -0.417 0.000 0.913 287 V CB 1.653 32.956 31.823 -0.866 0.000 0.992 287 V HN 0.763 nan 8.190 nan 0.000 0.449 288 T N 3.080 117.510 114.554 -0.205 0.000 2.855 288 T HA 0.643 4.992 4.350 -0.003 0.000 0.281 288 T C 0.516 175.185 174.700 -0.052 0.000 1.007 288 T CA 0.106 62.140 62.100 -0.111 0.000 1.009 288 T CB 1.514 70.342 68.868 -0.066 0.000 0.983 288 T HN 1.299 nan 8.240 nan 0.000 0.455 289 G N 2.043 110.837 108.800 -0.009 0.000 2.299 289 G HA2 0.455 4.413 3.960 -0.003 0.000 0.256 289 G HA3 0.455 4.413 3.960 -0.003 0.000 0.256 289 G C -0.059 174.909 174.900 0.114 0.000 1.259 289 G CA -0.268 44.857 45.100 0.041 0.000 0.943 289 G HN 0.900 nan 8.290 nan 0.000 0.479 290 S N 2.347 118.094 115.700 0.078 0.000 2.615 290 S HA 0.698 5.167 4.470 -0.003 0.000 0.269 290 S C -3.343 171.296 174.600 0.066 0.000 1.161 290 S CA -1.456 56.849 58.200 0.175 0.000 0.817 290 S CB 2.094 65.388 63.200 0.157 0.000 1.131 290 S HN 0.305 nan 8.310 nan 0.000 0.467 291 P HA 0.272 nan 4.420 nan 0.000 0.268 291 P C -0.611 176.735 177.300 0.077 0.000 1.204 291 P CA -0.093 63.074 63.100 0.112 0.000 0.768 291 P CB 0.045 31.872 31.700 0.213 0.000 0.842 292 I N 3.104 123.694 120.570 0.033 0.000 2.671 292 I HA 0.010 4.178 4.170 -0.003 0.000 0.285 292 I C 0.027 176.188 176.117 0.073 0.000 1.148 292 I CA 0.552 61.884 61.300 0.053 0.000 1.386 292 I CB -0.098 37.955 38.000 0.088 0.000 1.406 292 I HN -0.004 nan 8.210 nan 0.000 0.540 293 V N 7.751 127.712 119.914 0.078 0.000 2.482 293 V HA 0.284 4.402 4.120 -0.003 0.000 0.295 293 V C -0.460 175.657 176.094 0.039 0.000 1.026 293 V CA -0.720 61.619 62.300 0.064 0.000 0.856 293 V CB 1.428 33.249 31.823 -0.004 0.000 1.001 293 V HN 0.380 nan 8.190 nan 0.000 0.424 294 Y N 2.373 122.502 120.300 -0.284 0.000 2.346 294 Y HA 0.592 5.140 4.550 -0.003 0.000 0.330 294 Y C 1.049 176.767 175.900 -0.304 0.000 1.178 294 Y CA 0.308 58.157 58.100 -0.417 0.000 1.331 294 Y CB 1.540 39.441 38.460 -0.932 0.000 1.253 294 Y HN 0.704 nan 8.280 nan 0.000 0.529 295 G N 1.669 110.596 108.800 0.212 0.000 2.524 295 G HA2 0.550 4.508 3.960 -0.003 0.000 0.310 295 G HA3 0.550 4.508 3.960 -0.003 0.000 0.310 295 G C -1.984 173.293 174.900 0.629 0.000 1.279 295 G CA -0.625 44.751 45.100 0.460 0.000 0.974 295 G HN 0.563 nan 8.290 nan 0.000 0.484 296 V N 0.337 120.600 119.914 0.582 0.000 2.823 296 V HA 0.930 5.048 4.120 -0.003 0.000 0.312 296 V C -0.447 175.712 176.094 0.110 0.000 1.072 296 V CA -0.203 62.296 62.300 0.333 0.000 0.937 296 V CB 2.338 34.246 31.823 0.141 0.000 1.013 296 V HN 1.072 nan 8.190 nan 0.000 0.430 297 T N 5.327 119.828 114.554 -0.088 0.000 2.821 297 T HA 0.587 4.935 4.350 -0.003 0.000 0.306 297 T C -1.584 172.895 174.700 -0.368 0.000 1.313 297 T CA -0.401 61.362 62.100 -0.563 0.000 1.012 297 T CB 1.376 69.937 68.868 -0.511 0.000 1.298 297 T HN 0.552 nan 8.240 nan 0.000 0.502 298 I N 4.102 124.365 120.570 -0.512 0.000 2.354 298 I HA 0.352 4.520 4.170 -0.003 0.000 0.286 298 I C -2.217 173.829 176.117 -0.118 0.000 1.007 298 I CA -2.354 58.895 61.300 -0.085 0.000 1.167 298 I CB 1.998 40.148 38.000 0.250 0.000 1.320 298 I HN 0.445 nan 8.210 nan 0.000 0.458 299 P HA 0.055 nan 4.420 nan 0.000 0.267 299 P C 0.186 177.517 177.300 0.051 0.000 1.200 299 P CA -0.021 63.079 63.100 0.000 0.000 0.772 299 P CB 0.554 32.268 31.700 0.023 0.000 0.855 300 N N 1.369 120.116 118.700 0.077 0.000 2.289 300 N HA -0.133 4.605 4.740 -0.003 0.000 0.184 300 N C 0.820 176.371 175.510 0.068 0.000 1.016 300 N CA 1.119 54.214 53.050 0.074 0.000 0.872 300 N CB -0.698 37.815 38.487 0.044 0.000 0.973 300 N HN 0.625 nan 8.380 nan 0.000 0.433 301 N N -0.602 118.151 118.700 0.088 0.000 2.321 301 N HA 0.300 5.039 4.740 -0.003 0.000 0.242 301 N C -0.367 175.177 175.510 0.057 0.000 1.141 301 N CA -0.410 52.687 53.050 0.078 0.000 0.864 301 N CB 0.538 39.091 38.487 0.110 0.000 1.100 301 N HN -0.087 nan 8.380 nan 0.000 0.510 302 A N 0.940 123.786 122.820 0.043 0.000 2.477 302 A HA 0.079 4.397 4.320 -0.003 0.000 0.246 302 A C 0.981 178.573 177.584 0.013 0.000 1.078 302 A CA -0.314 51.731 52.037 0.013 0.000 0.770 302 A CB 0.396 19.404 19.000 0.014 0.000 1.011 302 A HN 0.482 nan 8.150 nan 0.000 0.494 303 E N 1.451 121.648 120.200 -0.005 0.000 2.076 303 E HA -0.103 4.245 4.350 -0.003 0.000 0.190 303 E C -0.189 176.409 176.600 -0.002 0.000 0.979 303 E CA 1.133 57.531 56.400 -0.002 0.000 0.807 303 E CB -0.015 29.679 29.700 -0.011 0.000 0.761 303 E HN 0.765 nan 8.360 nan 0.000 0.454 304 N N 0.368 119.060 118.700 -0.014 0.000 3.040 304 N HA 0.031 4.769 4.740 -0.003 0.000 0.305 304 N C 0.304 175.819 175.510 0.009 0.000 1.611 304 N CA -0.059 52.988 53.050 -0.006 0.000 1.049 304 N CB 1.043 39.517 38.487 -0.021 0.000 1.342 304 N HN 0.005 nan 8.380 nan 0.000 0.497 305 S N -0.527 115.191 115.700 0.029 0.000 2.419 305 S HA -0.159 4.310 4.470 -0.003 0.000 0.233 305 S C 1.357 175.998 174.600 0.068 0.000 1.016 305 S CA 0.913 59.148 58.200 0.059 0.000 0.974 305 S CB -0.013 63.233 63.200 0.075 0.000 0.786 305 S HN 0.289 nan 8.310 nan 0.000 0.492 306 E N 1.487 121.718 120.200 0.051 0.000 2.046 306 E HA 0.084 4.432 4.350 -0.003 0.000 0.190 306 E C 1.915 178.553 176.600 0.064 0.000 0.982 306 E CA 0.775 57.206 56.400 0.053 0.000 0.800 306 E CB -0.539 29.185 29.700 0.039 0.000 0.756 306 E HN 0.436 nan 8.360 nan 0.000 0.449 307 L N 0.423 121.679 121.223 0.055 0.000 2.156 307 L HA 0.077 4.416 4.340 -0.003 0.000 0.208 307 L C 2.025 178.952 176.870 0.096 0.000 1.095 307 L CA 1.515 56.405 54.840 0.082 0.000 0.770 307 L CB -0.609 41.482 42.059 0.054 0.000 0.914 307 L HN 0.127 nan 8.230 nan 0.000 0.439 308 A N -1.550 121.297 122.820 0.046 0.000 1.930 308 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 308 A C 2.239 179.890 177.584 0.111 0.000 1.175 308 A CA 2.121 54.181 52.037 0.038 0.000 0.627 308 A CB -1.101 17.923 19.000 0.041 0.000 0.815 308 A HN 0.467 nan 8.150 nan 0.000 0.443 309 T N 0.271 114.897 114.554 0.119 0.000 2.720 309 T HA -0.168 4.180 4.350 -0.003 0.000 0.268 309 T C 1.706 176.470 174.700 0.106 0.000 1.037 309 T CA 1.779 63.948 62.100 0.115 0.000 1.144 309 T CB -0.301 68.615 68.868 0.081 0.000 0.864 309 T HN 0.678 nan 8.240 nan 0.000 0.444 310 E N -0.062 120.227 120.200 0.148 0.000 2.150 310 E HA -0.054 4.294 4.350 -0.003 0.000 0.193 310 E C 1.811 178.547 176.600 0.226 0.000 0.985 310 E CA 0.688 57.232 56.400 0.240 0.000 0.814 310 E CB -0.207 29.701 29.700 0.347 0.000 0.752 310 E HN 0.492 nan 8.360 nan 0.000 0.466 311 F N 0.815 120.635 119.950 -0.216 0.000 2.163 311 F HA -0.139 4.387 4.527 -0.003 0.000 0.297 311 F C 2.018 177.637 175.800 -0.303 0.000 1.094 311 F CA 0.862 58.480 58.000 -0.636 0.000 1.290 311 F CB 0.046 38.475 39.000 -0.951 0.000 1.017 311 F HN -0.218 nan 8.300 nan 0.000 0.483 312 V N 0.330 120.213 119.914 -0.052 0.000 2.548 312 V HA -0.208 3.911 4.120 -0.003 0.000 0.249 312 V C 2.642 178.673 176.094 -0.105 0.000 1.055 312 V CA 1.455 63.719 62.300 -0.060 0.000 1.065 312 V CB -1.354 30.565 31.823 0.159 0.000 0.681 312 V HN 0.450 nan 8.190 nan 0.000 0.462 313 A N -0.105 122.682 122.820 -0.055 0.000 1.930 313 A HA -0.154 4.165 4.320 -0.003 0.000 0.217 313 A C 2.128 179.667 177.584 -0.074 0.000 1.175 313 A CA 1.813 53.827 52.037 -0.038 0.000 0.627 313 A CB -0.443 18.566 19.000 0.015 0.000 0.815 313 A HN 0.448 nan 8.150 nan 0.000 0.443 314 L N -0.863 120.287 121.223 -0.122 0.000 2.109 314 L HA -0.019 4.320 4.340 -0.003 0.000 0.207 314 L C 2.169 178.887 176.870 -0.253 0.000 1.086 314 L CA 1.606 56.356 54.840 -0.151 0.000 0.760 314 L CB -0.491 41.489 42.059 -0.132 0.000 0.910 314 L HN 0.369 nan 8.230 nan 0.000 0.437 315 L N -0.760 120.224 121.223 -0.399 0.000 2.027 315 L HA -0.133 4.205 4.340 -0.003 0.000 0.206 315 L C 2.047 178.812 176.870 -0.176 0.000 1.074 315 L CA 1.905 56.512 54.840 -0.389 0.000 0.745 315 L CB -0.542 41.174 42.059 -0.571 0.000 0.898 315 L HN 0.257 nan 8.230 nan 0.000 0.433 316 L N -0.535 120.609 121.223 -0.133 0.000 2.492 316 L HA 0.197 4.535 4.340 -0.003 0.000 0.223 316 L C 1.444 178.296 176.870 -0.030 0.000 1.132 316 L CA 0.118 54.929 54.840 -0.049 0.000 0.850 316 L CB -1.073 40.974 42.059 -0.021 0.000 0.966 316 L HN 0.375 nan 8.230 nan 0.000 0.454 317 G N -0.458 108.315 108.800 -0.045 0.000 2.580 317 G HA2 0.118 4.076 3.960 -0.003 0.000 0.278 317 G HA3 0.118 4.076 3.960 -0.003 0.000 0.278 317 G C 0.471 175.362 174.900 -0.016 0.000 1.212 317 G CA -0.320 44.763 45.100 -0.028 0.000 0.939 317 G HN 0.039 nan 8.290 nan 0.000 0.513 318 E N -0.611 119.584 120.200 -0.010 0.000 2.130 318 E HA -0.117 4.231 4.350 -0.003 0.000 0.196 318 E C 2.698 179.297 176.600 -0.000 0.000 0.998 318 E CA 1.953 58.352 56.400 -0.001 0.000 0.806 318 E CB -0.274 29.424 29.700 -0.003 0.000 0.738 318 E HN 0.447 nan 8.360 nan 0.000 0.459 319 T N -0.468 114.077 114.554 -0.015 0.000 2.746 319 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 319 T C 1.920 176.604 174.700 -0.027 0.000 1.039 319 T CA 1.333 63.418 62.100 -0.025 0.000 1.142 319 T CB -0.665 68.181 68.868 -0.036 0.000 0.866 319 T HN 0.417 nan 8.240 nan 0.000 0.444 320 G N 0.953 109.735 108.800 -0.030 0.000 2.408 320 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.217 320 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.217 320 G C 1.505 176.518 174.900 0.188 0.000 1.150 320 G CA 0.529 45.636 45.100 0.012 0.000 0.776 320 G HN 0.488 nan 8.290 nan 0.000 0.542 321 Q N -0.286 119.591 119.800 0.127 0.000 2.096 321 Q HA -0.131 4.208 4.340 -0.003 0.000 0.204 321 Q C 2.754 178.837 176.000 0.138 0.000 0.982 321 Q CA 1.318 57.206 55.803 0.140 0.000 0.850 321 Q CB -0.133 28.642 28.738 0.061 0.000 0.901 321 Q HN 0.357 nan 8.270 nan 0.000 0.422 322 Q N 0.214 120.057 119.800 0.071 0.000 2.230 322 Q HA -0.042 4.296 4.340 -0.003 0.000 0.202 322 Q C 2.062 178.076 176.000 0.023 0.000 0.963 322 Q CA 0.934 56.762 55.803 0.041 0.000 0.866 322 Q CB -0.035 28.711 28.738 0.012 0.000 0.931 322 Q HN 0.496 nan 8.270 nan 0.000 0.452 323 I N -0.261 120.307 120.570 -0.003 0.000 2.252 323 I HA -0.237 3.931 4.170 -0.003 0.000 0.245 323 I C 1.788 177.816 176.117 -0.148 0.000 1.102 323 I CA 1.037 62.271 61.300 -0.110 0.000 1.385 323 I CB -0.252 37.625 38.000 -0.206 0.000 1.064 323 I HN 0.037 nan 8.210 nan 0.000 0.414 324 F N 0.762 120.701 119.950 -0.018 0.000 2.146 324 F HA -0.148 4.377 4.527 -0.003 0.000 0.298 324 F C 2.349 178.136 175.800 -0.022 0.000 1.096 324 F CA 1.395 59.387 58.000 -0.014 0.000 1.275 324 F CB -0.429 38.571 39.000 -0.001 0.000 1.008 324 F HN -0.078 nan 8.300 nan 0.000 0.480 325 I N 0.370 121.033 120.570 0.155 0.000 2.226 325 I HA -0.259 3.910 4.170 -0.003 0.000 0.245 325 I C 2.710 178.851 176.117 0.041 0.000 1.100 325 I CA 1.706 63.055 61.300 0.081 0.000 1.374 325 I CB -0.997 37.039 38.000 0.060 0.000 1.057 325 I HN 0.267 nan 8.210 nan 0.000 0.413 326 E N 0.637 120.848 120.200 0.017 0.000 2.347 326 E HA -0.139 4.210 4.350 -0.003 0.000 0.196 326 E C 1.450 178.037 176.600 -0.022 0.000 1.008 326 E CA 1.048 57.443 56.400 -0.008 0.000 0.852 326 E CB -0.625 29.061 29.700 -0.024 0.000 0.783 326 E HN 0.504 nan 8.360 nan 0.000 0.505 327 N N -0.647 118.037 118.700 -0.027 0.000 2.214 327 N HA 0.236 4.974 4.740 -0.003 0.000 0.214 327 N C 1.062 176.572 175.510 -0.001 0.000 1.132 327 N CA 0.640 53.666 53.050 -0.040 0.000 0.856 327 N CB 1.120 39.547 38.487 -0.100 0.000 1.020 327 N HN 0.501 nan 8.380 nan 0.000 0.509 328 G N 1.242 110.056 108.800 0.022 0.000 2.160 328 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.251 328 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.251 328 G C -0.052 174.871 174.900 0.039 0.000 1.008 328 G CA 0.196 45.316 45.100 0.033 0.000 0.724 328 G HN 0.475 nan 8.290 nan 0.000 0.514 329 Q N 0.223 120.066 119.800 0.071 0.000 2.339 329 Q HA 0.540 4.878 4.340 -0.003 0.000 0.268 329 Q C -2.750 173.283 176.000 0.055 0.000 1.027 329 Q CA -2.391 53.448 55.803 0.061 0.000 0.759 329 Q CB 2.311 31.125 28.738 0.126 0.000 1.244 329 Q HN 0.162 nan 8.270 nan 0.000 0.464 330 P HA 0.182 nan 4.420 nan 0.000 0.276 330 P C -2.617 174.619 177.300 -0.106 0.000 1.243 330 P CA -1.119 61.966 63.100 -0.026 0.000 0.768 330 P CB 0.574 32.264 31.700 -0.017 0.000 0.856 331 P HA 0.314 nan 4.420 nan 0.000 0.284 331 P C -0.398 176.842 177.300 -0.100 0.000 1.258 331 P CA -0.468 62.532 63.100 -0.167 0.000 0.824 331 P CB 1.100 32.742 31.700 -0.097 0.000 1.038 332 I N 1.875 122.382 120.570 -0.105 0.000 2.281 332 I HA 0.178 4.347 4.170 -0.003 0.000 0.293 332 I C -0.215 175.889 176.117 -0.021 0.000 1.085 332 I CA -0.496 60.770 61.300 -0.056 0.000 1.257 332 I CB 0.531 38.495 38.000 -0.060 0.000 1.430 332 I HN -0.055 nan 8.210 nan 0.000 0.489 333 V N 7.609 127.514 119.914 -0.014 0.000 2.407 333 V HA 0.390 4.508 4.120 -0.003 0.000 0.291 333 V C -1.745 174.347 176.094 -0.003 0.000 1.018 333 V CA -1.302 60.996 62.300 -0.003 0.000 0.842 333 V CB 1.143 32.966 31.823 0.001 0.000 0.996 333 V HN 0.627 nan 8.190 nan 0.000 0.426 334 P HA 0.564 nan 4.420 nan 0.000 0.276 334 P C -0.241 177.063 177.300 0.007 0.000 1.244 334 P CA -0.346 62.755 63.100 0.001 0.000 0.801 334 P CB 0.937 32.635 31.700 -0.003 0.000 1.006 335 A N 1.854 124.688 122.820 0.023 0.000 2.498 335 A HA 0.308 4.627 4.320 -0.003 0.000 0.239 335 A C 0.281 177.886 177.584 0.034 0.000 1.068 335 A CA -0.273 51.793 52.037 0.049 0.000 0.766 335 A CB -0.555 18.500 19.000 0.092 0.000 1.003 335 A HN 0.522 nan 8.150 nan 0.000 0.497 336 I N 1.817 122.407 120.570 0.033 0.000 2.312 336 I HA 0.506 4.674 4.170 -0.003 0.000 0.290 336 I C 0.575 176.712 176.117 0.034 0.000 1.008 336 I CA 0.031 61.337 61.300 0.011 0.000 1.226 336 I CB 1.417 39.403 38.000 -0.023 0.000 1.371 336 I HN 0.689 nan 8.210 nan 0.000 0.468 337 A N 5.145 127.972 122.820 0.012 0.000 2.354 337 A HA 0.837 5.156 4.320 -0.003 0.000 0.321 337 A C -0.859 176.663 177.584 -0.102 0.000 1.125 337 A CA -0.501 51.534 52.037 -0.003 0.000 0.799 337 A CB 1.789 20.809 19.000 0.033 0.000 1.293 337 A HN 0.630 nan 8.150 nan 0.000 0.452 338 E N -0.363 119.675 120.200 -0.270 0.000 2.266 338 E HA 0.545 4.893 4.350 -0.003 0.000 0.268 338 E C 0.192 176.662 176.600 -0.217 0.000 0.879 338 E CA 0.442 56.646 56.400 -0.327 0.000 0.762 338 E CB 1.581 30.909 29.700 -0.620 0.000 1.199 338 E HN 1.878 nan 8.360 nan 0.000 0.422 339 G N 3.836 112.591 108.800 -0.075 0.000 2.248 339 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.263 339 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.263 339 G C 0.570 175.485 174.900 0.025 0.000 1.082 339 G CA 0.543 45.657 45.100 0.023 0.000 0.863 339 G HN 0.570 nan 8.290 nan 0.000 0.495 340 K N -0.587 119.791 120.400 -0.036 0.000 2.280 340 K HA -0.064 4.254 4.320 -0.003 0.000 0.202 340 K C 1.539 178.083 176.600 -0.094 0.000 1.047 340 K CA 1.220 57.453 56.287 -0.090 0.000 0.942 340 K CB -0.009 32.442 32.500 -0.082 0.000 0.739 340 K HN 0.362 nan 8.250 nan 0.000 0.457 341 D N -0.042 120.332 120.400 -0.044 0.000 2.348 341 D HA -0.034 4.605 4.640 -0.003 0.000 0.216 341 D C 1.117 177.401 176.300 -0.027 0.000 0.970 341 D CA 0.841 54.822 54.000 -0.033 0.000 0.889 341 D CB 0.309 41.104 40.800 -0.009 0.000 0.912 341 D HN 0.007 nan 8.370 nan 0.000 0.524 342 S N -0.543 115.146 115.700 -0.017 0.000 2.512 342 S HA 0.189 4.657 4.470 -0.003 0.000 0.216 342 S C 0.968 175.502 174.600 -0.110 0.000 1.006 342 S CA -0.286 57.929 58.200 0.026 0.000 0.915 342 S CB 0.759 64.059 63.200 0.166 0.000 0.824 342 S HN 0.159 nan 8.310 nan 0.000 0.497 343 M N 2.585 121.968 119.600 -0.362 0.000 2.248 343 M HA 0.203 4.682 4.480 -0.003 0.000 0.337 343 M C -2.554 173.479 176.300 -0.445 0.000 1.121 343 M CA -1.517 53.298 55.300 -0.809 0.000 1.155 343 M CB -0.173 31.929 32.600 -0.829 0.000 1.514 343 M HN -0.153 nan 8.290 nan 0.000 0.452 344 P HA 0.030 nan 4.420 nan 0.000 0.271 344 P C 0.157 177.342 177.300 -0.192 0.000 1.216 344 P CA -0.103 62.875 63.100 -0.204 0.000 0.776 344 P CB 0.488 32.111 31.700 -0.129 0.000 0.881 345 E N 1.949 122.079 120.200 -0.118 0.000 2.171 345 E HA -0.260 4.088 4.350 -0.003 0.000 0.197 345 E C 1.504 178.054 176.600 -0.085 0.000 0.997 345 E CA 1.412 57.756 56.400 -0.093 0.000 0.810 345 E CB -0.097 29.568 29.700 -0.059 0.000 0.738 345 E HN 0.647 nan 8.360 nan 0.000 0.467 346 E N 0.298 120.455 120.200 -0.072 0.000 2.204 346 E HA -0.124 4.224 4.350 -0.003 0.000 0.194 346 E C 1.981 178.539 176.600 -0.069 0.000 0.989 346 E CA 0.480 56.849 56.400 -0.051 0.000 0.824 346 E CB 0.097 29.784 29.700 -0.021 0.000 0.756 346 E HN 0.217 nan 8.360 nan 0.000 0.477 347 L N 0.108 121.259 121.223 -0.120 0.000 2.416 347 L HA 0.016 4.355 4.340 -0.003 0.000 0.216 347 L C 2.165 178.946 176.870 -0.149 0.000 1.098 347 L CA 0.223 54.976 54.840 -0.145 0.000 0.840 347 L CB -0.077 41.833 42.059 -0.248 0.000 0.981 347 L HN 0.055 nan 8.230 nan 0.000 0.462 348 Q N 0.459 120.167 119.800 -0.154 0.000 2.500 348 Q HA -0.054 4.284 4.340 -0.003 0.000 0.213 348 Q C 1.976 177.927 176.000 -0.081 0.000 0.974 348 Q CA 1.031 56.757 55.803 -0.128 0.000 0.918 348 Q CB -0.000 28.661 28.738 -0.128 0.000 0.980 348 Q HN 0.511 nan 8.270 nan 0.000 0.505 349 A N 0.076 122.856 122.820 -0.067 0.000 2.275 349 A HA 0.133 4.451 4.320 -0.003 0.000 0.212 349 A C 1.467 179.029 177.584 -0.038 0.000 1.201 349 A CA 0.184 52.193 52.037 -0.046 0.000 0.843 349 A CB 0.198 19.175 19.000 -0.038 0.000 0.873 349 A HN 0.262 nan 8.150 nan 0.000 0.492 350 L N -0.340 120.857 121.223 -0.042 0.000 2.858 350 L HA 0.226 4.564 4.340 -0.003 0.000 0.251 350 L C 0.200 177.058 176.870 -0.020 0.000 1.149 350 L CA -0.107 54.716 54.840 -0.028 0.000 0.955 350 L CB 0.493 42.535 42.059 -0.028 0.000 1.289 350 L HN 0.240 nan 8.230 nan 0.000 0.542 351 V N -3.207 116.688 119.914 -0.031 0.000 3.046 351 V HA 0.748 4.867 4.120 -0.003 0.000 0.316 351 V C -0.078 176.001 176.094 -0.024 0.000 1.104 351 V CA -0.722 61.566 62.300 -0.020 0.000 1.006 351 V CB 2.440 34.247 31.823 -0.026 0.000 1.058 351 V HN -0.185 nan 8.190 nan 0.000 0.440 352 V N 0.000 119.905 119.914 -0.016 0.000 2.409 352 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 352 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 352 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 352 V HN 0.000 nan 8.190 nan 0.000 0.556