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 3lc2_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE CTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 A N 1.953 124.756 122.820 -0.029 0.000 2.520 2 A HA 0.397 4.717 4.320 -0.000 0.000 0.235 2 A C 0.563 178.122 177.584 -0.043 0.000 1.065 2 A CA 0.061 52.076 52.037 -0.037 0.000 0.764 2 A CB 0.199 19.175 19.000 -0.039 0.000 1.002 2 A HN 0.136 nan 8.150 nan 0.000 0.502 3 V N 3.300 123.183 119.914 -0.051 0.000 2.585 3 V HA 0.028 4.148 4.120 -0.000 0.000 0.296 3 V C 0.728 176.779 176.094 -0.071 0.000 1.035 3 V CA 0.391 62.655 62.300 -0.059 0.000 1.084 3 V CB 0.403 32.189 31.823 -0.063 0.000 0.953 3 V HN 0.785 nan 8.190 nan 0.000 0.483 4 K N 4.243 124.597 120.400 -0.076 0.000 2.267 4 K HA 0.451 4.771 4.320 -0.000 0.000 0.282 4 K C -0.819 175.701 176.600 -0.133 0.000 1.078 4 K CA -0.333 55.899 56.287 -0.092 0.000 0.903 4 K CB 1.348 33.800 32.500 -0.080 0.000 1.111 4 K HN 0.476 nan 8.250 nan 0.000 0.475 5 V N 2.438 122.270 119.914 -0.136 0.000 2.427 5 V HA 0.470 4.590 4.120 -0.000 0.000 0.286 5 V C -0.113 175.855 176.094 -0.210 0.000 1.034 5 V CA -0.853 61.347 62.300 -0.167 0.000 0.893 5 V CB 1.501 33.252 31.823 -0.120 0.000 0.982 5 V HN 0.822 nan 8.190 nan 0.000 0.452 6 A N 5.988 128.600 122.820 -0.347 0.000 2.318 6 A HA 0.837 5.157 4.320 -0.000 0.000 0.317 6 A C -0.683 176.748 177.584 -0.255 0.000 1.159 6 A CA -0.542 51.235 52.037 -0.435 0.000 0.799 6 A CB 0.635 18.953 19.000 -1.138 0.000 1.194 6 A HN 0.774 nan 8.150 nan 0.000 0.479 7 I N 2.370 122.919 120.570 -0.036 0.000 2.315 7 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 7 I C -0.150 176.074 176.117 0.178 0.000 1.006 7 I CA -0.507 60.854 61.300 0.101 0.000 1.265 7 I CB 1.480 39.648 38.000 0.281 0.000 1.387 7 I HN 0.637 nan 8.210 nan 0.000 0.475 8 N N 4.968 123.771 118.700 0.171 0.000 2.501 8 N HA 0.544 5.284 4.740 -0.000 0.000 0.245 8 N C -0.314 175.364 175.510 0.281 0.000 0.974 8 N CA 0.111 53.319 53.050 0.263 0.000 0.941 8 N CB 1.174 39.823 38.487 0.270 0.000 1.122 8 N HN 0.839 nan 8.380 nan 0.000 0.507 9 G N 2.912 111.895 108.800 0.305 0.000 3.055 9 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.654 9 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.654 9 G C -0.543 174.571 174.900 0.356 0.000 1.134 9 G CA -0.805 44.477 45.100 0.303 0.000 1.049 9 G HN 0.471 nan 8.290 nan 0.000 0.458 10 F N 3.481 123.513 119.950 0.135 0.000 2.913 10 F HA 0.450 4.977 4.527 0.000 0.000 0.293 10 F C 1.449 177.300 175.800 0.085 0.000 1.223 10 F CA -0.101 57.960 58.000 0.102 0.000 1.393 10 F CB -0.213 38.838 39.000 0.085 0.000 1.102 10 F HN 0.625 nan 8.300 nan 0.000 0.524 11 G N 0.673 109.533 108.800 0.100 0.000 2.514 11 G HA2 0.056 4.016 3.960 -0.000 0.000 0.245 11 G HA3 0.056 4.016 3.960 -0.000 0.000 0.245 11 G C 1.289 176.161 174.900 -0.046 0.000 1.488 11 G CA -0.335 44.793 45.100 0.045 0.000 1.063 11 G HN 0.133 nan 8.290 nan 0.000 0.557 12 R N -0.887 119.619 120.500 0.010 0.000 2.070 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.233 12 R C 2.513 178.812 176.300 -0.003 0.000 1.137 12 R CA 0.799 56.895 56.100 -0.007 0.000 0.945 12 R CB -0.908 29.415 30.300 0.038 0.000 0.845 12 R HN 0.403 nan 8.270 nan 0.000 0.430 13 I N 0.225 120.834 120.570 0.065 0.000 2.179 13 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 13 I C 2.488 178.634 176.117 0.049 0.000 1.088 13 I CA 1.576 62.932 61.300 0.093 0.000 1.357 13 I CB -1.877 36.232 38.000 0.181 0.000 1.051 13 I HN 0.220 nan 8.210 nan 0.000 0.409 14 G N 1.038 109.870 108.800 0.054 0.000 2.476 14 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 14 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 14 G C 1.893 176.750 174.900 -0.072 0.000 1.164 14 G CA 0.551 45.702 45.100 0.084 0.000 0.768 14 G HN 0.330 nan 8.290 nan 0.000 0.560 15 R N -0.330 119.901 120.500 -0.448 0.000 2.092 15 R HA 0.138 4.478 4.340 -0.000 0.000 0.231 15 R C 2.634 178.831 176.300 -0.171 0.000 1.119 15 R CA 0.692 56.377 56.100 -0.691 0.000 0.970 15 R CB -0.420 29.408 30.300 -0.787 0.000 0.864 15 R HN 0.337 nan 8.270 nan 0.000 0.440 16 L N 0.040 121.215 121.223 -0.081 0.000 2.156 16 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 16 L C 2.583 179.485 176.870 0.053 0.000 1.095 16 L CA 0.798 55.644 54.840 0.009 0.000 0.770 16 L CB -0.494 41.571 42.059 0.010 0.000 0.914 16 L HN 0.219 nan 8.230 nan 0.000 0.439 17 A N -0.060 122.795 122.820 0.059 0.000 1.898 17 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 17 A C 2.149 179.800 177.584 0.113 0.000 1.181 17 A CA 1.176 53.248 52.037 0.058 0.000 0.620 17 A CB -0.739 18.292 19.000 0.051 0.000 0.819 17 A HN 0.372 nan 8.150 nan 0.000 0.442 18 F N 0.613 120.599 119.950 0.059 0.000 2.069 18 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 18 F C 2.504 178.363 175.800 0.099 0.000 1.113 18 F CA 2.111 60.178 58.000 0.112 0.000 1.214 18 F CB -0.154 38.981 39.000 0.225 0.000 0.978 18 F HN 0.109 nan 8.300 nan 0.000 0.474 19 R N -0.346 120.383 120.500 0.382 0.000 2.083 19 R HA -0.235 4.105 4.340 -0.000 0.000 0.237 19 R C 2.336 178.721 176.300 0.142 0.000 1.137 19 R CA 1.801 58.111 56.100 0.350 0.000 0.951 19 R CB -0.476 29.991 30.300 0.278 0.000 0.851 19 R HN 0.157 nan 8.270 nan 0.000 0.434 20 R N 1.283 121.820 120.500 0.062 0.000 2.081 20 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 20 R C 1.951 178.221 176.300 -0.050 0.000 1.131 20 R CA 1.453 57.549 56.100 -0.007 0.000 0.960 20 R CB -0.572 29.711 30.300 -0.028 0.000 0.856 20 R HN 0.211 nan 8.270 nan 0.000 0.436 21 I N 0.964 121.484 120.570 -0.084 0.000 2.567 21 I HA -0.275 3.895 4.170 -0.000 0.000 0.257 21 I C 1.776 177.804 176.117 -0.149 0.000 1.184 21 I CA 0.853 62.070 61.300 -0.140 0.000 1.451 21 I CB -0.248 37.639 38.000 -0.189 0.000 1.089 21 I HN 0.243 nan 8.210 nan 0.000 0.441 22 Q N 0.656 120.382 119.800 -0.123 0.000 2.124 22 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 22 Q C 1.799 177.765 176.000 -0.056 0.000 0.977 22 Q CA 1.497 57.258 55.803 -0.069 0.000 0.850 22 Q CB -0.310 28.456 28.738 0.048 0.000 0.901 22 Q HN 0.597 nan 8.270 nan 0.000 0.429 23 E N -0.258 119.908 120.200 -0.056 0.000 2.478 23 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 23 E C -0.267 176.294 176.600 -0.065 0.000 1.045 23 E CA -0.099 56.265 56.400 -0.059 0.000 0.868 23 E CB 0.682 30.347 29.700 -0.059 0.000 0.885 23 E HN -0.047 nan 8.360 nan 0.000 0.505 24 V N 2.056 121.925 119.914 -0.075 0.000 2.370 24 V HA 0.114 4.234 4.120 -0.000 0.000 0.283 24 V C 0.216 176.267 176.094 -0.071 0.000 1.023 24 V CA -0.676 61.578 62.300 -0.077 0.000 0.857 24 V CB 1.513 33.280 31.823 -0.092 0.000 0.985 24 V HN 0.093 nan 8.190 nan 0.000 0.443 25 E N 2.806 122.971 120.200 -0.058 0.000 2.349 25 E HA 0.424 4.774 4.350 -0.000 0.000 0.265 25 E C 1.147 177.716 176.600 -0.051 0.000 1.064 25 E CA 0.789 57.159 56.400 -0.051 0.000 0.886 25 E CB 1.379 31.055 29.700 -0.039 0.000 1.036 25 E HN 0.986 nan 8.360 nan 0.000 0.413 26 G N 2.685 111.455 108.800 -0.049 0.000 2.176 26 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 26 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 26 G C -0.072 174.794 174.900 -0.058 0.000 0.979 26 G CA 0.337 45.408 45.100 -0.047 0.000 0.641 26 G HN 0.389 nan 8.290 nan 0.000 0.530 27 L N 0.686 121.867 121.223 -0.070 0.000 2.409 27 L HA 0.616 4.956 4.340 -0.000 0.000 0.272 27 L C -0.690 176.121 176.870 -0.099 0.000 0.980 27 L CA -0.854 53.935 54.840 -0.085 0.000 0.826 27 L CB 1.911 43.913 42.059 -0.095 0.000 1.268 27 L HN -0.005 nan 8.230 nan 0.000 0.407 28 E N 3.057 123.198 120.200 -0.097 0.000 2.210 28 E HA 0.349 4.699 4.350 -0.000 0.000 0.266 28 E C -1.045 175.488 176.600 -0.112 0.000 0.883 28 E CA -0.712 55.626 56.400 -0.104 0.000 0.761 28 E CB 3.280 32.940 29.700 -0.066 0.000 1.156 28 E HN 0.170 nan 8.360 nan 0.000 0.412 29 V N 3.637 123.462 119.914 -0.149 0.000 2.427 29 V HA 0.014 4.134 4.120 -0.000 0.000 0.268 29 V C 1.316 177.419 176.094 0.015 0.000 1.046 29 V CA -0.018 62.243 62.300 -0.065 0.000 0.970 29 V CB 0.776 32.579 31.823 -0.033 0.000 1.001 29 V HN 0.634 nan 8.190 nan 0.000 0.476 30 V N 2.279 122.189 119.914 -0.007 0.000 3.523 30 V HA 0.682 4.802 4.120 -0.000 0.000 0.255 30 V C 0.695 176.808 176.094 0.032 0.000 1.226 30 V CA 0.758 63.064 62.300 0.009 0.000 1.092 30 V CB 0.294 32.113 31.823 -0.007 0.000 0.817 30 V HN 0.788 nan 8.190 nan 0.000 0.458 31 A N -0.301 122.538 122.820 0.031 0.000 2.475 31 A HA 0.860 5.180 4.320 -0.000 0.000 0.301 31 A C -1.177 176.465 177.584 0.098 0.000 1.059 31 A CA -0.519 51.599 52.037 0.134 0.000 0.710 31 A CB 2.417 21.602 19.000 0.309 0.000 1.288 31 A HN 0.497 nan 8.150 nan 0.000 0.408 32 V N 1.967 121.948 119.914 0.111 0.000 2.623 32 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 32 V C -0.930 175.275 176.094 0.184 0.000 1.054 32 V CA -0.648 61.668 62.300 0.028 0.000 0.882 32 V CB 2.008 33.627 31.823 -0.341 0.000 1.002 32 V HN 0.925 nan 8.190 nan 0.000 0.424 33 N N 3.488 122.361 118.700 0.288 0.000 2.407 33 N HA 0.589 5.329 4.740 -0.000 0.000 0.277 33 N C -1.531 174.118 175.510 0.231 0.000 0.995 33 N CA -0.259 52.977 53.050 0.310 0.000 0.903 33 N CB 1.526 40.240 38.487 0.379 0.000 1.218 33 N HN 0.800 nan 8.380 nan 0.000 0.487 34 D N 2.749 123.256 120.400 0.179 0.000 2.623 34 D HA 0.210 4.850 4.640 -0.000 0.000 0.241 34 D C 0.180 176.550 176.300 0.116 0.000 1.241 34 D CA -0.367 53.733 54.000 0.167 0.000 0.788 34 D CB 1.521 42.446 40.800 0.209 0.000 1.413 34 D HN 0.417 nan 8.370 nan 0.000 0.429 35 L N 0.800 122.076 121.223 0.088 0.000 2.492 35 L HA 0.084 4.424 4.340 -0.000 0.000 0.223 35 L C 1.675 178.575 176.870 0.050 0.000 1.132 35 L CA 0.547 55.418 54.840 0.052 0.000 0.850 35 L CB -0.077 41.990 42.059 0.014 0.000 0.966 35 L HN 0.348 nan 8.230 nan 0.000 0.454 36 T N -0.737 113.860 114.554 0.071 0.000 2.816 36 T HA 0.070 4.419 4.350 -0.000 0.000 0.282 36 T C -0.020 174.719 174.700 0.066 0.000 0.993 36 T CA -0.850 61.290 62.100 0.067 0.000 0.994 36 T CB 0.825 69.743 68.868 0.083 0.000 1.025 36 T HN 0.261 nan 8.240 nan 0.000 0.529 37 D N 1.281 121.715 120.400 0.055 0.000 2.354 37 D HA 0.107 4.747 4.640 -0.000 0.000 0.247 37 D C 0.229 176.574 176.300 0.074 0.000 1.138 37 D CA -0.464 53.565 54.000 0.049 0.000 0.958 37 D CB 0.880 41.699 40.800 0.031 0.000 1.144 37 D HN 0.478 nan 8.370 nan 0.000 0.458 38 D N 0.500 120.946 120.400 0.077 0.000 2.144 38 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 38 D C 1.288 177.657 176.300 0.115 0.000 0.978 38 D CA 0.959 55.044 54.000 0.142 0.000 0.833 38 D CB -0.223 40.658 40.800 0.136 0.000 0.961 38 D HN 0.535 nan 8.370 nan 0.000 0.470 39 D N -0.464 119.979 120.400 0.073 0.000 2.104 39 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 39 D C 1.910 178.248 176.300 0.064 0.000 0.994 39 D CA 0.844 54.877 54.000 0.055 0.000 0.830 39 D CB 0.024 40.842 40.800 0.030 0.000 0.959 39 D HN -0.031 nan 8.370 nan 0.000 0.452 40 M N -0.253 119.384 119.600 0.061 0.000 2.117 40 M HA -0.051 4.429 4.480 -0.000 0.000 0.262 40 M C 1.666 178.030 176.300 0.107 0.000 1.065 40 M CA 1.417 56.765 55.300 0.081 0.000 1.114 40 M CB -0.264 32.377 32.600 0.067 0.000 1.361 40 M HN 0.101 nan 8.290 nan 0.000 0.408 41 L N -0.715 120.562 121.223 0.091 0.000 2.056 41 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 41 L C 2.527 179.323 176.870 -0.124 0.000 1.078 41 L CA 1.122 56.015 54.840 0.088 0.000 0.749 41 L CB -1.213 40.940 42.059 0.158 0.000 0.901 41 L HN 0.421 nan 8.230 nan 0.000 0.433 42 A N -0.606 122.072 122.820 -0.236 0.000 1.898 42 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 42 A C 2.088 179.565 177.584 -0.179 0.000 1.181 42 A CA 1.763 53.564 52.037 -0.392 0.000 0.620 42 A CB -0.781 18.064 19.000 -0.258 0.000 0.819 42 A HN 0.481 nan 8.150 nan 0.000 0.442 43 H N -0.111 118.908 119.070 -0.083 0.000 2.321 43 H HA 0.003 4.558 4.556 -0.001 0.000 0.300 43 H C 1.697 177.052 175.328 0.045 0.000 1.087 43 H CA 2.028 58.101 56.048 0.041 0.000 1.319 43 H CB -0.204 29.604 29.762 0.077 0.000 1.379 43 H HN 0.355 nan 8.280 nan 0.000 0.501 44 L N -0.417 120.826 121.223 0.033 0.000 2.291 44 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 44 L C 2.237 179.008 176.870 -0.165 0.000 1.120 44 L CA 0.391 55.211 54.840 -0.033 0.000 0.799 44 L CB -0.185 41.882 42.059 0.013 0.000 0.925 44 L HN 0.308 nan 8.230 nan 0.000 0.446 45 L N 0.160 121.233 121.223 -0.250 0.000 2.044 45 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 45 L C 2.533 179.192 176.870 -0.353 0.000 1.075 45 L CA 1.762 56.376 54.840 -0.377 0.000 0.747 45 L CB -0.390 41.346 42.059 -0.538 0.000 0.903 45 L HN 0.049 nan 8.230 nan 0.000 0.435 46 K N -1.475 118.686 120.400 -0.398 0.000 2.032 46 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 46 K C -0.425 175.786 176.600 -0.648 0.000 1.048 46 K CA 1.390 57.370 56.287 -0.513 0.000 0.927 46 K CB -0.101 31.999 32.500 -0.665 0.000 0.712 46 K HN 0.271 nan 8.250 nan 0.000 0.441 47 Y N 0.105 120.285 120.300 -0.200 0.000 2.341 47 Y HA 0.320 4.870 4.550 0.000 0.000 0.338 47 Y C -0.763 175.068 175.900 -0.115 0.000 0.965 47 Y CA -1.421 56.579 58.100 -0.167 0.000 1.108 47 Y CB 1.714 40.008 38.460 -0.276 0.000 1.180 47 Y HN -0.074 nan 8.280 nan 0.000 0.458 48 D N 1.497 121.943 120.400 0.076 0.000 2.788 48 D HA 0.191 4.831 4.640 -0.000 0.000 0.247 48 D C 0.320 176.646 176.300 0.043 0.000 1.236 48 D CA -0.171 53.850 54.000 0.035 0.000 0.898 48 D CB 2.215 43.019 40.800 0.007 0.000 1.401 48 D HN 0.612 nan 8.370 nan 0.000 0.549 49 T N 2.910 117.486 114.554 0.037 0.000 2.684 49 T HA -0.125 4.224 4.350 -0.000 0.000 0.267 49 T C 1.804 176.513 174.700 0.015 0.000 1.036 49 T CA 1.161 63.280 62.100 0.031 0.000 1.148 49 T CB 0.133 69.021 68.868 0.034 0.000 0.863 49 T HN 0.443 nan 8.240 nan 0.000 0.436 50 M N 0.450 120.050 119.600 0.000 0.000 2.466 50 M HA 0.188 4.668 4.480 -0.000 0.000 0.265 50 M C 1.771 178.062 176.300 -0.015 0.000 1.122 50 M CA 0.932 56.222 55.300 -0.017 0.000 1.157 50 M CB -0.484 32.092 32.600 -0.040 0.000 1.352 50 M HN 0.172 nan 8.290 nan 0.000 0.464 51 Q N 0.513 120.310 119.800 -0.006 0.000 2.282 51 Q HA 0.373 4.713 4.340 -0.000 0.000 0.206 51 Q C 0.714 176.715 176.000 0.002 0.000 0.878 51 Q CA 0.439 56.239 55.803 -0.004 0.000 0.944 51 Q CB 0.777 29.515 28.738 0.000 0.000 1.100 51 Q HN 0.554 nan 8.270 nan 0.000 0.509 52 G N 1.927 110.733 108.800 0.011 0.000 2.756 52 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.678 52 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.678 52 G C -0.890 174.023 174.900 0.020 0.000 1.349 52 G CA -0.884 44.224 45.100 0.015 0.000 0.847 52 G HN 0.254 nan 8.290 nan 0.000 0.548 53 R N -0.769 119.740 120.500 0.016 0.000 2.570 53 R HA 0.315 4.655 4.340 -0.000 0.000 0.277 53 R C 0.592 176.873 176.300 -0.031 0.000 1.039 53 R CA -0.153 55.931 56.100 -0.026 0.000 1.065 53 R CB 0.291 30.576 30.300 -0.025 0.000 0.964 53 R HN 0.519 nan 8.270 nan 0.000 0.428 54 F N 2.502 122.342 119.950 -0.183 0.000 2.543 54 F HA -0.069 4.458 4.527 -0.001 0.000 0.375 54 F C 1.697 177.432 175.800 -0.108 0.000 1.075 54 F CA 0.448 58.369 58.000 -0.131 0.000 1.225 54 F CB 0.889 39.797 39.000 -0.153 0.000 1.099 54 F HN 0.674 nan 8.300 nan 0.000 0.561 55 T N 2.501 116.566 114.554 -0.814 0.000 2.857 55 T HA 0.128 4.478 4.350 -0.000 0.000 0.266 55 T C 1.362 175.757 174.700 -0.508 0.000 1.048 55 T CA 0.770 62.547 62.100 -0.539 0.000 1.139 55 T CB -0.863 67.753 68.868 -0.419 0.000 0.874 55 T HN 0.655 nan 8.240 nan 0.000 0.455 56 G N 0.279 108.564 108.800 -0.859 0.000 2.679 56 G HA2 0.419 4.379 3.960 -0.000 0.000 0.202 56 G HA3 0.419 4.379 3.960 -0.000 0.000 0.202 56 G C -0.629 174.340 174.900 0.116 0.000 1.566 56 G CA -0.537 44.438 45.100 -0.208 0.000 1.074 56 G HN 0.532 nan 8.290 nan 0.000 0.564 57 E N -1.424 118.933 120.200 0.263 0.000 2.272 57 E HA 0.510 4.860 4.350 -0.000 0.000 0.269 57 E C -1.665 175.037 176.600 0.171 0.000 0.877 57 E CA -0.532 55.975 56.400 0.177 0.000 0.755 57 E CB 2.399 32.158 29.700 0.098 0.000 1.192 57 E HN 0.126 nan 8.360 nan 0.000 0.422 58 V N 3.756 123.711 119.914 0.068 0.000 2.525 58 V HA 0.380 4.500 4.120 -0.000 0.000 0.299 58 V C -0.939 175.146 176.094 -0.014 0.000 1.034 58 V CA -0.767 61.513 62.300 -0.034 0.000 0.863 58 V CB 1.586 33.279 31.823 -0.215 0.000 0.999 58 V HN 0.729 nan 8.190 nan 0.000 0.423 59 E N 3.476 123.691 120.200 0.026 0.000 2.331 59 E HA 0.696 5.046 4.350 -0.000 0.000 0.275 59 E C -1.475 175.181 176.600 0.094 0.000 0.895 59 E CA -1.044 55.385 56.400 0.048 0.000 0.753 59 E CB 2.322 32.053 29.700 0.052 0.000 1.216 59 E HN 0.257 nan 8.360 nan 0.000 0.434 60 V N 2.783 122.750 119.914 0.089 0.000 2.470 60 V HA 0.232 4.352 4.120 -0.000 0.000 0.276 60 V C 0.655 176.793 176.094 0.075 0.000 1.040 60 V CA -0.256 62.118 62.300 0.123 0.000 1.008 60 V CB 0.116 31.997 31.823 0.097 0.000 0.990 60 V HN 0.622 nan 8.190 nan 0.000 0.477 61 V N 1.666 121.615 119.914 0.059 0.000 3.240 61 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 61 V C 0.960 177.039 176.094 -0.025 0.000 1.227 61 V CA -0.380 61.928 62.300 0.013 0.000 1.047 61 V CB 1.388 33.215 31.823 0.006 0.000 1.203 61 V HN 0.566 nan 8.190 nan 0.000 0.471 62 D N 1.598 121.976 120.400 -0.038 0.000 2.174 62 D HA -0.043 4.597 4.640 -0.000 0.000 0.215 62 D C 1.806 178.044 176.300 -0.103 0.000 1.021 62 D CA 2.596 56.562 54.000 -0.055 0.000 0.910 62 D CB -0.839 39.934 40.800 -0.044 0.000 1.142 62 D HN 0.931 nan 8.370 nan 0.000 0.473 63 G N -1.935 106.786 108.800 -0.132 0.000 3.028 63 G HA2 0.389 4.349 3.960 -0.000 0.000 0.205 63 G HA3 0.389 4.349 3.960 -0.000 0.000 0.205 63 G C 0.629 175.326 174.900 -0.338 0.000 1.182 63 G CA 0.829 45.803 45.100 -0.210 0.000 0.860 63 G HN 0.682 nan 8.290 nan 0.000 0.507 64 G N -0.462 108.149 108.800 -0.315 0.000 2.251 64 G HA2 0.349 4.309 3.960 -0.000 0.000 0.058 64 G HA3 0.349 4.309 3.960 -0.000 0.000 0.058 64 G C -0.600 174.070 174.900 -0.383 0.000 0.922 64 G CA -0.253 44.528 45.100 -0.531 0.000 1.133 64 G HN 0.736 nan 8.290 nan 0.000 0.410 65 F N -0.789 119.087 119.950 -0.122 0.000 2.643 65 F HA 0.902 5.429 4.527 0.000 0.000 0.314 65 F C -0.313 175.454 175.800 -0.054 0.000 1.096 65 F CA -1.356 56.589 58.000 -0.091 0.000 0.953 65 F CB 1.699 40.629 39.000 -0.118 0.000 1.345 65 F HN 0.391 nan 8.300 nan 0.000 0.468 66 R N 1.374 122.006 120.500 0.221 0.000 2.310 66 R HA 0.689 5.029 4.340 -0.000 0.000 0.324 66 R C -1.794 174.610 176.300 0.173 0.000 0.955 66 R CA -0.799 55.392 56.100 0.152 0.000 0.830 66 R CB 2.116 32.471 30.300 0.092 0.000 1.154 66 R HN 0.641 nan 8.270 nan 0.000 0.458 67 V N 4.221 124.261 119.914 0.210 0.000 2.357 67 V HA 0.165 4.285 4.120 -0.000 0.000 0.284 67 V C 0.212 176.436 176.094 0.218 0.000 1.018 67 V CA -0.881 61.557 62.300 0.231 0.000 0.841 67 V CB 1.238 33.266 31.823 0.341 0.000 0.991 67 V HN 0.937 nan 8.190 nan 0.000 0.437 68 N N 4.233 123.052 118.700 0.200 0.000 2.699 68 N HA -0.239 4.500 4.740 -0.000 0.000 0.256 68 N C 1.222 176.792 175.510 0.100 0.000 0.993 68 N CA 0.657 53.793 53.050 0.143 0.000 0.759 68 N CB -0.721 37.855 38.487 0.148 0.000 0.906 68 N HN 1.371 nan 8.380 nan 0.000 0.541 69 G N -0.990 107.863 108.800 0.089 0.000 2.257 69 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.267 69 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.267 69 G C 0.175 175.113 174.900 0.064 0.000 0.984 69 G CA 0.960 46.099 45.100 0.065 0.000 0.626 69 G HN 0.491 nan 8.290 nan 0.000 0.540 70 K N 0.676 121.127 120.400 0.085 0.000 2.130 70 K HA 0.493 4.813 4.320 -0.000 0.000 0.268 70 K C -0.094 176.559 176.600 0.087 0.000 0.983 70 K CA -0.547 55.786 56.287 0.076 0.000 0.893 70 K CB 1.305 33.850 32.500 0.076 0.000 1.066 70 K HN 0.239 nan 8.250 nan 0.000 0.450 71 E N 2.007 122.236 120.200 0.048 0.000 2.229 71 E HA 0.175 4.525 4.350 -0.000 0.000 0.283 71 E C -1.401 175.197 176.600 -0.004 0.000 1.030 71 E CA -0.511 55.897 56.400 0.013 0.000 0.836 71 E CB 0.928 30.621 29.700 -0.012 0.000 1.068 71 E HN 0.138 nan 8.360 nan 0.000 0.401 72 V N 6.195 126.065 119.914 -0.074 0.000 2.444 72 V HA 0.287 4.407 4.120 -0.000 0.000 0.294 72 V C -0.250 175.596 176.094 -0.413 0.000 1.022 72 V CA -1.041 61.165 62.300 -0.156 0.000 0.850 72 V CB 1.539 33.338 31.823 -0.041 0.000 0.992 72 V HN 0.633 nan 8.190 nan 0.000 0.426 73 K N 3.021 123.249 120.400 -0.286 0.000 2.270 73 K HA 0.510 4.830 4.320 -0.000 0.000 0.276 73 K C 0.219 176.457 176.600 -0.603 0.000 1.023 73 K CA -0.009 56.027 56.287 -0.418 0.000 0.955 73 K CB 1.595 33.977 32.500 -0.196 0.000 0.975 73 K HN 0.827 nan 8.250 nan 0.000 0.471 74 S N 1.918 117.095 115.700 -0.872 0.000 2.536 74 S HA 0.772 5.242 4.470 -0.000 0.000 0.287 74 S C -0.836 173.254 174.600 -0.849 0.000 1.101 74 S CA -0.836 56.939 58.200 -0.708 0.000 0.950 74 S CB 0.714 63.569 63.200 -0.575 0.000 1.056 74 S HN 0.369 nan 8.310 nan 0.000 0.481 75 F N 0.574 120.492 119.950 -0.052 0.000 2.620 75 F HA 0.736 5.262 4.527 -0.000 0.000 0.320 75 F C 0.902 176.692 175.800 -0.017 0.000 1.069 75 F CA -1.029 56.948 58.000 -0.038 0.000 0.953 75 F CB 2.390 41.362 39.000 -0.047 0.000 1.322 75 F HN 0.600 nan 8.300 nan 0.000 0.479 76 S N 0.690 116.492 115.700 0.171 0.000 2.474 76 S HA 0.223 4.693 4.470 -0.000 0.000 0.224 76 S C -1.090 173.550 174.600 0.067 0.000 1.209 76 S CA -0.229 58.026 58.200 0.092 0.000 1.212 76 S CB -0.479 62.752 63.200 0.051 0.000 1.137 76 S HN 0.545 nan 8.310 nan 0.000 0.446 77 E N 2.559 122.798 120.200 0.065 0.000 2.114 77 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 77 E C -1.846 174.759 176.600 0.008 0.000 0.896 77 E CA -2.175 54.227 56.400 0.004 0.000 0.750 77 E CB 1.333 30.990 29.700 -0.072 0.000 1.121 77 E HN 0.143 nan 8.360 nan 0.000 0.413 78 P HA 0.015 nan 4.420 nan 0.000 0.231 78 P C -0.349 176.983 177.300 0.053 0.000 1.168 78 P CA 0.382 63.491 63.100 0.015 0.000 0.779 78 P CB 0.378 32.064 31.700 -0.024 0.000 0.844 79 D N 0.002 120.412 120.400 0.017 0.000 2.454 79 D HA 0.380 5.020 4.640 -0.000 0.000 0.225 79 D C 1.219 177.484 176.300 -0.059 0.000 1.081 79 D CA -0.703 53.312 54.000 0.024 0.000 0.864 79 D CB 1.202 41.992 40.800 -0.017 0.000 1.040 79 D HN -0.142 nan 8.370 nan 0.000 0.517 80 A N 3.079 125.870 122.820 -0.048 0.000 1.948 80 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 80 A C 2.091 179.439 177.584 -0.392 0.000 1.177 80 A CA 2.238 54.062 52.037 -0.355 0.000 0.636 80 A CB -0.700 17.772 19.000 -0.880 0.000 0.815 80 A HN 0.644 nan 8.150 nan 0.000 0.449 81 S N -0.417 115.136 115.700 -0.245 0.000 2.474 81 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 81 S C 1.690 176.156 174.600 -0.224 0.000 0.997 81 S CA 1.343 59.421 58.200 -0.203 0.000 0.949 81 S CB -0.289 62.848 63.200 -0.104 0.000 0.766 81 S HN 0.651 nan 8.310 nan 0.000 0.517 82 K N 0.692 120.948 120.400 -0.241 0.000 2.103 82 K HA 0.190 4.510 4.320 -0.000 0.000 0.204 82 K C 0.507 176.880 176.600 -0.378 0.000 1.052 82 K CA 0.181 56.322 56.287 -0.242 0.000 0.945 82 K CB -0.497 31.890 32.500 -0.188 0.000 0.722 82 K HN 0.386 nan 8.250 nan 0.000 0.443 83 L N 3.195 124.063 121.223 -0.592 0.000 2.605 83 L HA -0.056 4.283 4.340 -0.000 0.000 0.296 83 L C -1.743 174.592 176.870 -0.891 0.000 1.255 83 L CA -0.818 53.419 54.840 -1.006 0.000 0.879 83 L CB -0.083 40.953 42.059 -1.705 0.000 1.124 83 L HN 0.037 nan 8.230 nan 0.000 0.507 84 P HA -0.040 nan 4.420 nan 0.000 0.226 84 P C 0.521 177.819 177.300 -0.004 0.000 1.758 84 P CA 0.255 63.136 63.100 -0.366 0.000 0.896 84 P CB -0.222 31.283 31.700 -0.324 0.000 1.784 85 W N 0.466 121.682 121.300 -0.141 0.000 2.388 85 W HA -0.056 4.604 4.660 -0.000 0.000 0.294 85 W C 2.355 178.844 176.519 -0.050 0.000 1.212 85 W CA 0.034 57.331 57.345 -0.080 0.000 1.271 85 W CB -0.277 29.159 29.460 -0.040 0.000 1.126 85 W HN 0.099 nan 8.180 nan 0.000 0.535 86 K N 0.745 121.260 120.400 0.191 0.000 1.991 86 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 86 K C 1.538 178.185 176.600 0.079 0.000 1.049 86 K CA 2.072 58.419 56.287 0.101 0.000 0.932 86 K CB -0.348 32.183 32.500 0.051 0.000 0.717 86 K HN -0.127 nan 8.250 nan 0.000 0.441 87 D N 0.481 120.918 120.400 0.063 0.000 2.158 87 D HA -0.164 4.475 4.640 -0.000 0.000 0.197 87 D C 1.675 178.021 176.300 0.077 0.000 0.995 87 D CA 1.074 55.106 54.000 0.055 0.000 0.846 87 D CB 0.055 40.877 40.800 0.036 0.000 0.941 87 D HN 0.200 nan 8.370 nan 0.000 0.456 88 L N -0.203 121.091 121.223 0.118 0.000 2.509 88 L HA 0.093 4.432 4.340 -0.000 0.000 0.222 88 L C 0.155 177.063 176.870 0.064 0.000 1.123 88 L CA 0.142 55.053 54.840 0.117 0.000 0.856 88 L CB 0.049 42.226 42.059 0.196 0.000 0.985 88 L HN 0.002 nan 8.230 nan 0.000 0.456 89 N N 0.789 119.524 118.700 0.057 0.000 2.816 89 N HA -0.141 4.599 4.740 -0.000 0.000 0.247 89 N C -0.316 175.181 175.510 -0.022 0.000 1.100 89 N CA 0.259 53.321 53.050 0.020 0.000 0.687 89 N CB -1.021 37.472 38.487 0.010 0.000 1.003 89 N HN 0.077 nan 8.380 nan 0.000 0.554 90 I N 1.234 121.774 120.570 -0.049 0.000 2.683 90 I HA -0.027 4.143 4.170 -0.000 0.000 0.286 90 I C 1.731 177.772 176.117 -0.125 0.000 1.175 90 I CA 0.430 61.630 61.300 -0.167 0.000 1.429 90 I CB 0.435 38.200 38.000 -0.392 0.000 1.371 90 I HN 0.114 nan 8.210 nan 0.000 0.569 91 D N 4.922 125.245 120.400 -0.129 0.000 2.201 91 D HA 0.069 4.709 4.640 -0.000 0.000 0.209 91 D C 0.188 176.422 176.300 -0.110 0.000 0.961 91 D CA 1.255 55.198 54.000 -0.095 0.000 0.861 91 D CB 0.789 41.542 40.800 -0.079 0.000 0.997 91 D HN 0.298 nan 8.370 nan 0.000 0.486 92 V N 1.001 120.818 119.914 -0.160 0.000 2.851 92 V HA 0.279 4.399 4.120 -0.000 0.000 0.307 92 V C -0.309 175.628 176.094 -0.262 0.000 1.129 92 V CA -0.961 61.240 62.300 -0.165 0.000 0.932 92 V CB 2.742 34.498 31.823 -0.111 0.000 1.024 92 V HN -0.292 nan 8.190 nan 0.000 0.426 93 V N 4.697 124.434 119.914 -0.295 0.000 2.394 93 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 93 V C -0.049 175.900 176.094 -0.241 0.000 1.031 93 V CA -0.506 61.554 62.300 -0.400 0.000 0.881 93 V CB 1.794 33.231 31.823 -0.642 0.000 0.982 93 V HN 0.723 nan 8.190 nan 0.000 0.451 94 L N 4.494 125.615 121.223 -0.171 0.000 2.268 94 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 94 L C 0.102 176.958 176.870 -0.024 0.000 1.064 94 L CA -0.339 54.462 54.840 -0.065 0.000 0.824 94 L CB 1.214 43.261 42.059 -0.020 0.000 1.202 94 L HN 0.756 nan 8.230 nan 0.000 0.433 95 E N 3.962 124.166 120.200 0.007 0.000 2.014 95 E HA 0.183 4.533 4.350 -0.000 0.000 0.275 95 E C -0.466 176.242 176.600 0.180 0.000 0.997 95 E CA -0.351 56.099 56.400 0.083 0.000 0.804 95 E CB 0.406 30.163 29.700 0.095 0.000 1.090 95 E HN 0.570 nan 8.360 nan 0.000 0.401 96 C N 3.170 122.600 119.300 0.216 0.000 2.976 96 C HA 0.158 4.618 4.460 -0.000 0.000 0.274 96 C C 1.705 176.862 174.990 0.278 0.000 1.487 96 C CA 0.245 59.403 59.018 0.232 0.000 1.789 96 C CB -1.187 26.675 27.740 0.204 0.000 2.771 96 C HN 0.827 nan 8.230 nan 0.000 0.551 97 T N -2.134 112.631 114.554 0.353 0.000 2.942 97 T HA 0.263 4.613 4.350 -0.000 0.000 0.265 97 T C 1.904 176.895 174.700 0.485 0.000 1.062 97 T CA 1.787 64.147 62.100 0.434 0.000 1.139 97 T CB -0.168 69.024 68.868 0.540 0.000 0.883 97 T HN 1.024 nan 8.240 nan 0.000 0.468 98 G N 0.671 109.685 108.800 0.357 0.000 2.241 98 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 98 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 98 G C 0.582 175.499 174.900 0.027 0.000 0.998 98 G CA 0.183 45.376 45.100 0.155 0.000 0.621 98 G HN 0.565 nan 8.290 nan 0.000 0.519 99 F N -0.140 119.879 119.950 0.114 0.000 2.727 99 F HA 0.475 5.002 4.527 -0.000 0.000 0.302 99 F C 1.104 176.753 175.800 -0.251 0.000 1.097 99 F CA 0.054 58.009 58.000 -0.074 0.000 1.330 99 F CB 0.393 39.302 39.000 -0.152 0.000 1.084 99 F HN 0.221 nan 8.300 nan 0.000 0.578 100 Y N -0.842 119.590 120.300 0.219 0.000 2.696 100 Y HA 0.107 4.657 4.550 -0.000 0.000 0.255 100 Y C 1.114 177.095 175.900 0.135 0.000 1.103 100 Y CA -0.796 57.406 58.100 0.171 0.000 1.126 100 Y CB -0.173 38.413 38.460 0.209 0.000 1.197 100 Y HN -0.104 nan 8.280 nan 0.000 0.574 101 T N -2.525 112.141 114.554 0.188 0.000 3.820 101 T HA 0.220 4.570 4.350 -0.000 0.000 0.224 101 T C -0.412 174.354 174.700 0.111 0.000 0.869 101 T CA -0.053 62.131 62.100 0.141 0.000 0.932 101 T CB -0.483 68.434 68.868 0.083 0.000 1.259 101 T HN 0.305 nan 8.240 nan 0.000 0.676 102 D N -0.275 120.207 120.400 0.137 0.000 2.977 102 D HA 0.282 4.922 4.640 -0.000 0.000 0.220 102 D C 0.851 177.225 176.300 0.123 0.000 1.267 102 D CA -0.776 53.288 54.000 0.106 0.000 0.884 102 D CB 1.776 42.624 40.800 0.079 0.000 1.667 102 D HN -0.012 nan 8.370 nan 0.000 0.536 103 K N 2.405 122.864 120.400 0.100 0.000 2.077 103 K HA -0.238 4.082 4.320 -0.000 0.000 0.213 103 K C 0.782 177.441 176.600 0.098 0.000 1.051 103 K CA 2.267 58.611 56.287 0.096 0.000 0.929 103 K CB -0.145 32.400 32.500 0.074 0.000 0.715 103 K HN 0.431 nan 8.250 nan 0.000 0.451 104 D N -0.257 120.195 120.400 0.086 0.000 2.149 104 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 104 D C 1.661 178.022 176.300 0.102 0.000 0.972 104 D CA 1.009 55.057 54.000 0.079 0.000 0.835 104 D CB 0.058 40.893 40.800 0.059 0.000 0.966 104 D HN 0.295 nan 8.370 nan 0.000 0.476 105 K N 0.209 120.687 120.400 0.131 0.000 2.062 105 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 105 K C 1.936 178.711 176.600 0.292 0.000 1.051 105 K CA 0.958 57.363 56.287 0.197 0.000 0.941 105 K CB 0.000 32.608 32.500 0.180 0.000 0.719 105 K HN 0.001 nan 8.250 nan 0.000 0.440 106 A N 0.825 123.802 122.820 0.263 0.000 2.172 106 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 106 A C 1.905 179.588 177.584 0.165 0.000 1.154 106 A CA 1.047 53.228 52.037 0.241 0.000 0.701 106 A CB -0.280 18.866 19.000 0.243 0.000 0.789 106 A HN 0.204 nan 8.150 nan 0.000 0.465 107 Q N 0.045 119.922 119.800 0.127 0.000 2.297 107 Q HA -0.069 4.271 4.340 -0.000 0.000 0.208 107 Q C 1.960 177.999 176.000 0.064 0.000 0.981 107 Q CA 1.571 57.431 55.803 0.095 0.000 0.876 107 Q CB -0.630 28.154 28.738 0.077 0.000 0.921 107 Q HN 0.618 nan 8.270 nan 0.000 0.446 108 A N -0.353 122.476 122.820 0.016 0.000 1.978 108 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 108 A C 1.711 179.226 177.584 -0.115 0.000 1.170 108 A CA 1.685 53.679 52.037 -0.071 0.000 0.636 108 A CB -0.837 18.103 19.000 -0.101 0.000 0.810 108 A HN 0.519 nan 8.150 nan 0.000 0.448 109 H N -0.203 118.887 119.070 0.033 0.000 2.387 109 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 109 H C 2.076 177.509 175.328 0.175 0.000 1.090 109 H CA 1.626 57.769 56.048 0.158 0.000 1.332 109 H CB -0.189 29.683 29.762 0.183 0.000 1.386 109 H HN 0.418 nan 8.280 nan 0.000 0.516 110 I N 0.855 121.549 120.570 0.206 0.000 2.353 110 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 110 I C 2.097 178.273 176.117 0.097 0.000 1.119 110 I CA 0.834 62.217 61.300 0.138 0.000 1.417 110 I CB -0.884 37.174 38.000 0.097 0.000 1.078 110 I HN 0.220 nan 8.210 nan 0.000 0.421 111 E N 1.514 121.752 120.200 0.064 0.000 2.031 111 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 111 E C 2.318 178.926 176.600 0.014 0.000 0.994 111 E CA 1.466 57.881 56.400 0.026 0.000 0.800 111 E CB -0.208 29.493 29.700 0.001 0.000 0.752 111 E HN 0.460 nan 8.360 nan 0.000 0.447 112 A N -0.046 122.771 122.820 -0.006 0.000 2.131 112 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 112 A C 1.771 179.392 177.584 0.062 0.000 1.158 112 A CA 1.499 53.500 52.037 -0.060 0.000 0.665 112 A CB -0.446 18.411 19.000 -0.237 0.000 0.795 112 A HN 0.437 nan 8.150 nan 0.000 0.460 113 G N -3.416 105.474 108.800 0.149 0.000 2.198 113 G HA2 0.276 4.236 3.960 -0.000 0.000 0.156 113 G HA3 0.276 4.236 3.960 -0.000 0.000 0.156 113 G C 0.215 175.221 174.900 0.178 0.000 1.012 113 G CA 0.088 45.278 45.100 0.150 0.000 0.692 113 G HN 1.417 nan 8.290 nan 0.000 0.492 114 A N 0.086 123.042 122.820 0.226 0.000 2.302 114 A HA 0.799 5.118 4.320 -0.000 0.000 0.285 114 A C 1.230 178.846 177.584 0.053 0.000 1.105 114 A CA 0.626 52.720 52.037 0.095 0.000 0.816 114 A CB 0.643 19.661 19.000 0.031 0.000 1.067 114 A HN 0.245 nan 8.150 nan 0.000 0.489 115 K N 0.306 120.707 120.400 0.002 0.000 2.007 115 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 115 K C 0.090 176.695 176.600 0.009 0.000 1.047 115 K CA 1.202 57.492 56.287 0.004 0.000 0.937 115 K CB -0.058 32.434 32.500 -0.014 0.000 0.718 115 K HN 0.655 nan 8.250 nan 0.000 0.438 116 K N 0.395 120.787 120.400 -0.014 0.000 2.444 116 K HA 0.477 4.797 4.320 -0.000 0.000 0.252 116 K C -1.338 175.247 176.600 -0.024 0.000 0.993 116 K CA -0.810 55.475 56.287 -0.004 0.000 0.847 116 K CB 2.965 35.461 32.500 -0.006 0.000 1.340 116 K HN -0.260 nan 8.250 nan 0.000 0.446 117 V N 2.221 122.137 119.914 0.003 0.000 2.525 117 V HA 0.291 4.411 4.120 -0.000 0.000 0.299 117 V C -1.300 174.803 176.094 0.016 0.000 1.034 117 V CA -0.900 61.392 62.300 -0.013 0.000 0.863 117 V CB 1.585 33.439 31.823 0.051 0.000 0.999 117 V HN 0.532 nan 8.190 nan 0.000 0.423 118 L N 6.696 127.916 121.223 -0.004 0.000 2.280 118 L HA 0.641 4.981 4.340 -0.000 0.000 0.287 118 L C -0.441 176.462 176.870 0.054 0.000 1.023 118 L CA 0.055 54.914 54.840 0.032 0.000 0.819 118 L CB 1.074 43.142 42.059 0.016 0.000 1.212 118 L HN 0.547 nan 8.230 nan 0.000 0.420 119 I N 4.116 124.743 120.570 0.095 0.000 2.325 119 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 119 I C 0.758 176.972 176.117 0.162 0.000 1.019 119 I CA -0.289 61.091 61.300 0.134 0.000 1.302 119 I CB 1.453 39.544 38.000 0.152 0.000 1.401 119 I HN 0.779 nan 8.210 nan 0.000 0.485 120 S N 5.298 121.109 115.700 0.185 0.000 3.122 120 S HA 0.621 5.090 4.470 -0.000 0.000 0.249 120 S C 0.072 174.888 174.600 0.360 0.000 1.334 120 S CA -0.329 58.034 58.200 0.272 0.000 1.251 120 S CB -0.391 62.953 63.200 0.239 0.000 1.034 120 S HN 0.770 nan 8.310 nan 0.000 0.478 121 A N 0.878 123.861 122.820 0.271 0.000 2.569 121 A HA 0.686 5.006 4.320 -0.000 0.000 0.292 121 A C -3.391 174.272 177.584 0.131 0.000 1.032 121 A CA -1.445 50.692 52.037 0.167 0.000 0.669 121 A CB 0.104 19.182 19.000 0.129 0.000 1.290 121 A HN 0.304 nan 8.150 nan 0.000 0.422 122 P HA 0.436 nan 4.420 nan 0.000 0.268 122 P C -0.388 176.955 177.300 0.070 0.000 1.204 122 P CA 0.516 63.657 63.100 0.069 0.000 0.768 122 P CB 1.001 32.724 31.700 0.038 0.000 0.842 123 A N 2.140 125.004 122.820 0.074 0.000 2.454 123 A HA 0.742 5.062 4.320 -0.000 0.000 0.302 123 A C -0.042 177.578 177.584 0.060 0.000 1.079 123 A CA -0.401 51.681 52.037 0.076 0.000 0.731 123 A CB 0.976 20.035 19.000 0.098 0.000 1.299 123 A HN 0.519 nan 8.150 nan 0.000 0.413 124 T N -0.975 113.612 114.554 0.055 0.000 2.881 124 T HA 0.786 5.135 4.350 -0.000 0.000 0.278 124 T C 0.670 175.399 174.700 0.049 0.000 0.982 124 T CA 0.271 62.397 62.100 0.044 0.000 0.989 124 T CB 1.152 70.041 68.868 0.034 0.000 1.058 124 T HN 2.677 nan 8.240 nan 0.000 0.529 125 G N 0.762 109.586 108.800 0.041 0.000 2.685 125 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.387 125 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.387 125 G C -0.779 174.146 174.900 0.041 0.000 1.324 125 G CA -0.271 44.854 45.100 0.041 0.000 0.878 125 G HN 1.039 nan 8.290 nan 0.000 0.527 126 D N 0.632 121.056 120.400 0.040 0.000 2.508 126 D HA 0.488 5.128 4.640 -0.000 0.000 0.224 126 D C 0.301 176.627 176.300 0.043 0.000 1.171 126 D CA 0.215 54.238 54.000 0.037 0.000 1.006 126 D CB -0.598 40.222 40.800 0.033 0.000 1.073 126 D HN 0.973 nan 8.370 nan 0.000 0.513 127 L N -0.195 121.056 121.223 0.046 0.000 2.568 127 L HA 0.618 4.957 4.340 -0.000 0.000 0.257 127 L C -0.528 176.372 176.870 0.051 0.000 1.024 127 L CA -1.201 53.671 54.840 0.053 0.000 0.854 127 L CB 0.926 43.023 42.059 0.064 0.000 1.460 127 L HN -0.221 nan 8.230 nan 0.000 0.409 128 K N -0.071 120.363 120.400 0.056 0.000 2.218 128 K HA 0.677 4.997 4.320 -0.000 0.000 0.276 128 K C -0.691 175.948 176.600 0.065 0.000 1.022 128 K CA -0.389 55.932 56.287 0.055 0.000 0.946 128 K CB 1.125 33.659 32.500 0.058 0.000 1.000 128 K HN 0.729 nan 8.250 nan 0.000 0.468 129 T N 3.633 118.222 114.554 0.059 0.000 2.772 129 T HA 0.381 4.731 4.350 -0.000 0.000 0.288 129 T C -0.430 174.312 174.700 0.070 0.000 0.994 129 T CA -0.630 61.511 62.100 0.069 0.000 0.951 129 T CB 0.327 69.230 68.868 0.057 0.000 0.933 129 T HN 0.234 nan 8.240 nan 0.000 0.447 130 I N 3.964 124.590 120.570 0.094 0.000 2.378 130 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 130 I C -0.190 176.000 176.117 0.120 0.000 0.992 130 I CA -1.075 60.285 61.300 0.100 0.000 1.154 130 I CB 1.702 39.779 38.000 0.128 0.000 1.315 130 I HN 0.292 nan 8.210 nan 0.000 0.448 131 V N 6.980 126.952 119.914 0.096 0.000 2.334 131 V HA 0.274 4.393 4.120 -0.000 0.000 0.281 131 V C 0.012 176.187 176.094 0.135 0.000 1.016 131 V CA -0.804 61.568 62.300 0.119 0.000 0.832 131 V CB 1.287 33.151 31.823 0.069 0.000 0.999 131 V HN 0.497 nan 8.190 nan 0.000 0.439 132 F N 4.825 124.807 119.950 0.054 0.000 2.607 132 F HA 0.086 4.613 4.527 -0.000 0.000 0.374 132 F C 1.432 177.308 175.800 0.126 0.000 1.104 132 F CA 1.295 59.325 58.000 0.049 0.000 1.296 132 F CB -0.100 38.844 39.000 -0.092 0.000 1.085 132 F HN 0.820 nan 8.300 nan 0.000 0.584 133 N N 1.580 120.143 118.700 -0.228 0.000 2.863 133 N HA -0.255 4.485 4.740 -0.000 0.000 0.245 133 N C 0.558 176.015 175.510 -0.087 0.000 1.001 133 N CA 1.142 54.140 53.050 -0.088 0.000 0.901 133 N CB -0.813 37.734 38.487 0.101 0.000 1.124 133 N HN 0.710 nan 8.380 nan 0.000 0.582 134 T N -1.068 113.429 114.554 -0.096 0.000 3.056 134 T HA 0.082 4.432 4.350 -0.000 0.000 0.243 134 T C 1.014 175.613 174.700 -0.168 0.000 0.995 134 T CA 0.923 62.951 62.100 -0.120 0.000 1.091 134 T CB 0.167 68.984 68.868 -0.085 0.000 0.990 134 T HN 0.474 nan 8.240 nan 0.000 0.464 135 N N 0.970 119.565 118.700 -0.175 0.000 2.261 135 N HA -0.040 4.700 4.740 -0.000 0.000 0.241 135 N C 0.914 176.300 175.510 -0.207 0.000 1.374 135 N CA -0.147 52.789 53.050 -0.190 0.000 0.802 135 N CB -0.777 37.653 38.487 -0.096 0.000 1.339 135 N HN 0.534 nan 8.380 nan 0.000 0.498 136 H N -0.323 118.577 119.070 -0.284 0.000 2.456 136 H HA -0.022 4.534 4.556 -0.000 0.000 0.296 136 H C 1.023 176.205 175.328 -0.243 0.000 1.079 136 H CA 1.111 56.967 56.048 -0.319 0.000 1.322 136 H CB 0.024 29.386 29.762 -0.667 0.000 1.388 136 H HN 0.153 nan 8.280 nan 0.000 0.538 137 Q N 1.174 120.571 119.800 -0.672 0.000 2.308 137 Q HA -0.134 4.206 4.340 -0.000 0.000 0.209 137 Q C 1.703 177.651 176.000 -0.086 0.000 0.985 137 Q CA 1.517 57.112 55.803 -0.346 0.000 0.881 137 Q CB -0.060 28.454 28.738 -0.372 0.000 0.917 137 Q HN 0.680 nan 8.270 nan 0.000 0.443 138 E N -0.927 119.229 120.200 -0.074 0.000 2.511 138 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 138 E C -0.520 176.113 176.600 0.055 0.000 1.066 138 E CA -0.178 56.218 56.400 -0.008 0.000 0.871 138 E CB 0.159 29.847 29.700 -0.020 0.000 0.863 138 E HN 0.307 nan 8.360 nan 0.000 0.520 139 L N 1.612 122.911 121.223 0.126 0.000 2.319 139 L HA 0.070 4.410 4.340 -0.000 0.000 0.280 139 L C 0.791 177.748 176.870 0.145 0.000 1.099 139 L CA -0.401 54.540 54.840 0.169 0.000 0.828 139 L CB 0.813 43.045 42.059 0.288 0.000 1.150 139 L HN 0.064 nan 8.230 nan 0.000 0.442 140 D N 0.385 120.833 120.400 0.081 0.000 2.366 140 D HA 0.136 4.776 4.640 -0.000 0.000 0.205 140 D C 1.275 177.588 176.300 0.021 0.000 1.022 140 D CA 0.673 54.702 54.000 0.048 0.000 0.868 140 D CB 0.751 41.571 40.800 0.032 0.000 0.953 140 D HN 0.656 nan 8.370 nan 0.000 0.514 141 G N -0.057 108.757 108.800 0.023 0.000 2.316 141 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.203 141 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.203 141 G C 1.316 176.220 174.900 0.007 0.000 0.999 141 G CA 0.545 45.644 45.100 -0.002 0.000 0.649 141 G HN 0.601 nan 8.290 nan 0.000 0.489 142 S N 0.629 116.338 115.700 0.016 0.000 2.436 142 S HA 0.213 4.683 4.470 -0.000 0.000 0.228 142 S C 0.777 175.392 174.600 0.025 0.000 1.014 142 S CA 1.219 59.429 58.200 0.017 0.000 0.950 142 S CB 0.001 63.211 63.200 0.017 0.000 0.784 142 S HN 0.601 nan 8.310 nan 0.000 0.504 143 E N 2.142 122.362 120.200 0.034 0.000 2.442 143 E HA 0.216 4.566 4.350 -0.000 0.000 0.262 143 E C 1.084 177.707 176.600 0.039 0.000 1.004 143 E CA 0.782 57.207 56.400 0.042 0.000 0.928 143 E CB 0.338 30.070 29.700 0.054 0.000 0.937 143 E HN 0.523 nan 8.360 nan 0.000 0.446 144 T N -2.206 112.374 114.554 0.043 0.000 2.975 144 T HA 0.278 4.628 4.350 -0.000 0.000 0.261 144 T C 0.191 174.924 174.700 0.054 0.000 0.984 144 T CA -0.304 61.822 62.100 0.043 0.000 0.911 144 T CB 0.342 69.237 68.868 0.044 0.000 1.127 144 T HN 0.156 nan 8.240 nan 0.000 0.514 145 V N 1.648 121.599 119.914 0.062 0.000 2.623 145 V HA 0.728 4.848 4.120 -0.000 0.000 0.304 145 V C -1.055 175.083 176.094 0.074 0.000 1.054 145 V CA -0.854 61.491 62.300 0.074 0.000 0.882 145 V CB 2.070 33.945 31.823 0.087 0.000 1.002 145 V HN 0.217 nan 8.190 nan 0.000 0.424 146 V N 2.549 122.510 119.914 0.079 0.000 2.841 146 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 146 V C -0.091 176.059 176.094 0.094 0.000 1.090 146 V CA -0.515 61.835 62.300 0.085 0.000 0.930 146 V CB 2.418 34.294 31.823 0.088 0.000 1.014 146 V HN 0.898 nan 8.190 nan 0.000 0.425 147 S N 2.116 117.876 115.700 0.099 0.000 2.541 147 S HA 0.590 5.060 4.470 -0.000 0.000 0.283 147 S C 0.883 175.559 174.600 0.127 0.000 1.196 147 S CA 0.236 58.505 58.200 0.115 0.000 1.062 147 S CB 1.466 64.730 63.200 0.107 0.000 1.009 147 S HN 1.165 nan 8.310 nan 0.000 0.502 148 G N 2.267 111.162 108.800 0.158 0.000 3.523 148 G HA2 0.536 4.496 3.960 -0.000 0.000 0.270 148 G HA3 0.536 4.496 3.960 -0.000 0.000 0.270 148 G C 0.774 175.838 174.900 0.273 0.000 1.134 148 G CA 0.351 45.558 45.100 0.178 0.000 0.825 148 G HN 1.551 nan 8.290 nan 0.000 0.534 149 A N -0.156 122.790 122.820 0.211 0.000 5.949 149 A HA 0.050 4.370 4.320 -0.000 0.000 0.275 149 A C 0.926 178.611 177.584 0.169 0.000 2.055 149 A CA 1.133 53.273 52.037 0.172 0.000 0.713 149 A CB -1.599 17.487 19.000 0.143 0.000 1.146 149 A HN 2.094 nan 8.150 nan 0.000 0.370 150 S N -2.030 113.685 115.700 0.026 0.000 2.677 150 S HA 0.548 5.017 4.470 -0.000 0.000 0.304 150 S C 1.334 175.687 174.600 -0.412 0.000 1.108 150 S CA 0.408 58.445 58.200 -0.271 0.000 0.944 150 S CB 0.982 64.099 63.200 -0.139 0.000 1.127 150 S HN 2.443 nan 8.310 nan 0.000 0.511 151 C N 0.322 119.191 119.300 -0.717 0.000 2.413 151 C HA -0.028 4.432 4.460 -0.000 0.000 0.276 151 C C 2.507 177.483 174.990 -0.025 0.000 1.236 151 C CA 1.592 60.481 59.018 -0.215 0.000 1.735 151 C CB -2.318 25.427 27.740 0.009 0.000 2.031 151 C HN 0.906 nan 8.230 nan 0.000 0.474 152 T N 1.195 115.742 114.554 -0.013 0.000 2.821 152 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 152 T C 1.827 176.395 174.700 -0.220 0.000 1.046 152 T CA 2.204 64.181 62.100 -0.205 0.000 1.139 152 T CB -0.674 68.217 68.868 0.038 0.000 0.871 152 T HN 0.733 nan 8.240 nan 0.000 0.454 153 T N 2.410 116.905 114.554 -0.099 0.000 2.788 153 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 153 T C 1.925 176.593 174.700 -0.054 0.000 1.044 153 T CA 0.817 62.881 62.100 -0.060 0.000 1.139 153 T CB -0.280 68.582 68.868 -0.010 0.000 0.867 153 T HN 0.418 nan 8.240 nan 0.000 0.454 154 N N 1.133 119.822 118.700 -0.019 0.000 2.331 154 N HA -0.073 4.667 4.740 -0.000 0.000 0.180 154 N C 2.193 177.671 175.510 -0.053 0.000 1.019 154 N CA 1.403 54.475 53.050 0.036 0.000 0.881 154 N CB -0.093 38.511 38.487 0.195 0.000 0.972 154 N HN 0.521 nan 8.380 nan 0.000 0.435 155 S N 0.391 115.947 115.700 -0.239 0.000 2.436 155 S HA -0.030 4.440 4.470 -0.000 0.000 0.228 155 S C 1.879 176.367 174.600 -0.187 0.000 1.014 155 S CA 0.262 58.272 58.200 -0.317 0.000 0.950 155 S CB -0.093 62.502 63.200 -1.007 0.000 0.784 155 S HN 0.171 nan 8.310 nan 0.000 0.504 156 L N 1.529 122.643 121.223 -0.183 0.000 2.168 156 L HA 0.497 4.837 4.340 -0.000 0.000 0.203 156 L C 2.588 179.388 176.870 -0.116 0.000 1.078 156 L CA 1.263 56.031 54.840 -0.120 0.000 0.780 156 L CB -1.149 40.848 42.059 -0.103 0.000 0.939 156 L HN 0.276 nan 8.230 nan 0.000 0.451 157 A N 1.248 123.997 122.820 -0.118 0.000 1.859 157 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 157 A C -0.057 177.401 177.584 -0.210 0.000 1.198 157 A CA 2.177 54.140 52.037 -0.123 0.000 0.629 157 A CB -2.283 16.666 19.000 -0.085 0.000 0.830 157 A HN 0.487 nan 8.150 nan 0.000 0.446 158 P HA -0.086 nan 4.420 nan 0.000 0.218 158 P C 1.566 178.472 177.300 -0.657 0.000 1.149 158 P CA 1.486 64.196 63.100 -0.649 0.000 0.817 158 P CB -0.246 30.708 31.700 -1.242 0.000 0.785 159 V N 0.797 120.447 119.914 -0.440 0.000 2.323 159 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 159 V C 2.831 178.903 176.094 -0.037 0.000 1.041 159 V CA 2.099 64.340 62.300 -0.099 0.000 1.025 159 V CB -1.755 30.144 31.823 0.128 0.000 0.656 159 V HN 0.088 nan 8.190 nan 0.000 0.451 160 A N 0.129 122.915 122.820 -0.055 0.000 1.902 160 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 160 A C 2.310 179.876 177.584 -0.031 0.000 1.181 160 A CA 2.268 54.291 52.037 -0.025 0.000 0.623 160 A CB -0.494 18.486 19.000 -0.034 0.000 0.818 160 A HN 0.538 nan 8.150 nan 0.000 0.443 161 K N -0.395 119.959 120.400 -0.078 0.000 2.057 161 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 161 K C 1.753 178.322 176.600 -0.051 0.000 1.049 161 K CA 1.593 57.835 56.287 -0.074 0.000 0.931 161 K CB -0.270 32.164 32.500 -0.110 0.000 0.714 161 K HN 0.200 nan 8.250 nan 0.000 0.440 162 V N 1.469 121.354 119.914 -0.048 0.000 2.307 162 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 162 V C 2.301 178.436 176.094 0.069 0.000 1.045 162 V CA 1.665 63.964 62.300 -0.003 0.000 1.024 162 V CB -0.358 31.482 31.823 0.027 0.000 0.651 162 V HN 0.335 nan 8.190 nan 0.000 0.449 163 L N 0.278 121.576 121.223 0.124 0.000 2.042 163 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 163 L C 2.473 179.458 176.870 0.192 0.000 1.076 163 L CA 2.166 57.151 54.840 0.241 0.000 0.749 163 L CB -0.682 41.462 42.059 0.141 0.000 0.893 163 L HN 0.452 nan 8.230 nan 0.000 0.432 164 N N -0.028 118.719 118.700 0.078 0.000 2.080 164 N HA -0.198 4.542 4.740 -0.000 0.000 0.189 164 N C 1.513 177.029 175.510 0.011 0.000 1.036 164 N CA 1.638 54.715 53.050 0.045 0.000 0.846 164 N CB -0.092 38.401 38.487 0.011 0.000 1.015 164 N HN 0.135 nan 8.380 nan 0.000 0.423 165 D N -0.109 120.276 120.400 -0.025 0.000 2.149 165 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 165 D C 1.000 177.221 176.300 -0.132 0.000 0.990 165 D CA 1.137 55.096 54.000 -0.068 0.000 0.839 165 D CB -0.278 40.476 40.800 -0.075 0.000 0.948 165 D HN 0.398 nan 8.370 nan 0.000 0.460 166 D N -1.626 118.649 120.400 -0.208 0.000 2.262 166 D HA 0.042 4.681 4.640 -0.000 0.000 0.212 166 D C 1.262 177.170 176.300 -0.654 0.000 0.964 166 D CA 0.488 54.181 54.000 -0.511 0.000 0.875 166 D CB 0.040 40.385 40.800 -0.759 0.000 0.996 166 D HN 0.221 nan 8.370 nan 0.000 0.497 167 F N -0.439 119.501 119.950 -0.016 0.000 2.752 167 F HA 0.382 4.909 4.527 -0.000 0.000 0.310 167 F C 0.965 176.759 175.800 -0.009 0.000 1.097 167 F CA 0.129 58.123 58.000 -0.010 0.000 1.238 167 F CB 0.671 39.669 39.000 -0.005 0.000 1.061 167 F HN -0.108 nan 8.300 nan 0.000 0.591 168 G N 2.376 111.258 108.800 0.137 0.000 3.450 168 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.668 168 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.668 168 G C -0.991 173.961 174.900 0.086 0.000 0.941 168 G CA -0.800 44.347 45.100 0.079 0.000 0.766 168 G HN 0.219 nan 8.290 nan 0.000 0.451 169 L N 4.151 125.409 121.223 0.059 0.000 2.315 169 L HA 0.565 4.905 4.340 -0.000 0.000 0.283 169 L C 1.314 178.200 176.870 0.027 0.000 1.089 169 L CA 0.052 54.919 54.840 0.045 0.000 0.833 169 L CB 1.395 43.474 42.059 0.033 0.000 1.170 169 L HN 0.440 nan 8.230 nan 0.000 0.442 170 V N 3.910 123.838 119.914 0.023 0.000 2.283 170 V HA 0.093 4.213 4.120 -0.000 0.000 0.239 170 V C 0.566 176.665 176.094 0.008 0.000 1.035 170 V CA 1.272 63.581 62.300 0.014 0.000 1.018 170 V CB -0.542 31.288 31.823 0.012 0.000 0.658 170 V HN 0.934 nan 8.190 nan 0.000 0.459 171 E N -0.964 119.240 120.200 0.006 0.000 2.407 171 E HA 0.599 4.949 4.350 -0.000 0.000 0.279 171 E C -0.743 175.857 176.600 0.000 0.000 1.012 171 E CA -0.523 55.878 56.400 0.002 0.000 0.800 171 E CB 2.040 31.740 29.700 0.000 0.000 1.276 171 E HN 0.242 nan 8.360 nan 0.000 0.452 172 G N 0.948 109.747 108.800 -0.002 0.000 2.718 172 G HA2 0.578 4.538 3.960 -0.000 0.000 0.295 172 G HA3 0.578 4.538 3.960 -0.000 0.000 0.295 172 G C -1.484 173.413 174.900 -0.006 0.000 1.421 172 G CA -0.799 44.299 45.100 -0.004 0.000 0.902 172 G HN 0.368 nan 8.290 nan 0.000 0.501 173 L N 1.264 122.483 121.223 -0.008 0.000 2.323 173 L HA 0.817 5.157 4.340 -0.000 0.000 0.265 173 L C -0.091 176.772 176.870 -0.011 0.000 1.012 173 L CA -1.014 53.821 54.840 -0.009 0.000 0.820 173 L CB 2.557 44.610 42.059 -0.010 0.000 1.334 173 L HN 0.620 nan 8.230 nan 0.000 0.427 174 M N 0.928 120.522 119.600 -0.011 0.000 2.421 174 M HA 0.530 5.009 4.480 -0.000 0.000 0.287 174 M C -1.951 174.344 176.300 -0.007 0.000 1.183 174 M CA -0.109 55.184 55.300 -0.012 0.000 0.916 174 M CB 2.569 35.162 32.600 -0.012 0.000 1.701 174 M HN 0.517 nan 8.290 nan 0.000 0.470 175 T N 2.158 116.707 114.554 -0.008 0.000 2.881 175 T HA 0.425 4.775 4.350 -0.000 0.000 0.290 175 T C -0.917 173.794 174.700 0.018 0.000 1.000 175 T CA -0.326 61.776 62.100 0.003 0.000 0.978 175 T CB 1.647 70.511 68.868 -0.006 0.000 0.997 175 T HN 0.702 nan 8.240 nan 0.000 0.443 176 T N 3.554 118.144 114.554 0.061 0.000 2.743 176 T HA 0.536 4.885 4.350 -0.000 0.000 0.292 176 T C -0.252 174.520 174.700 0.120 0.000 0.972 176 T CA -0.670 61.504 62.100 0.124 0.000 0.967 176 T CB -0.316 68.705 68.868 0.254 0.000 0.926 176 T HN 0.317 nan 8.240 nan 0.000 0.459 177 I N 6.902 127.511 120.570 0.065 0.000 2.363 177 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 177 I C 0.523 176.690 176.117 0.082 0.000 1.075 177 I CA -0.156 61.179 61.300 0.058 0.000 1.333 177 I CB 0.145 38.146 38.000 0.001 0.000 1.415 177 I HN 0.571 nan 8.210 nan 0.000 0.502 178 H N 5.971 125.045 119.070 0.007 0.000 2.589 178 H HA 0.678 5.233 4.556 -0.000 0.000 0.351 178 H C -0.612 174.705 175.328 -0.019 0.000 1.074 178 H CA -0.973 55.065 56.048 -0.016 0.000 1.203 178 H CB 1.939 31.718 29.762 0.029 0.000 1.558 178 H HN 0.660 nan 8.280 nan 0.000 0.522 179 A N 4.315 127.115 122.820 -0.034 0.000 2.520 179 A HA 0.137 4.456 4.320 -0.000 0.000 0.235 179 A C -0.441 177.253 177.584 0.183 0.000 1.065 179 A CA -0.053 51.971 52.037 -0.023 0.000 0.764 179 A CB -0.549 18.316 19.000 -0.225 0.000 1.002 179 A HN 0.644 nan 8.150 nan 0.000 0.502 180 Y N 0.787 121.161 120.300 0.124 0.000 2.397 180 Y HA 0.522 5.071 4.550 -0.001 0.000 0.335 180 Y C 0.700 176.662 175.900 0.102 0.000 1.213 180 Y CA -0.371 57.789 58.100 0.101 0.000 1.391 180 Y CB 0.004 38.498 38.460 0.057 0.000 1.293 180 Y HN 0.737 nan 8.280 nan 0.000 0.557 181 T N -1.193 113.536 114.554 0.292 0.000 2.927 181 T HA 0.527 4.877 4.350 -0.000 0.000 0.286 181 T C 1.078 175.915 174.700 0.227 0.000 1.040 181 T CA -0.543 61.680 62.100 0.206 0.000 1.010 181 T CB 1.294 70.252 68.868 0.149 0.000 1.177 181 T HN 0.909 nan 8.240 nan 0.000 0.546 182 G N -0.566 108.338 108.800 0.173 0.000 2.679 182 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.212 182 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.212 182 G C 1.008 175.992 174.900 0.140 0.000 1.137 182 G CA 0.610 45.804 45.100 0.157 0.000 0.787 182 G HN 0.924 nan 8.290 nan 0.000 0.534 183 D N -0.264 120.221 120.400 0.143 0.000 2.347 183 D HA -0.000 4.640 4.640 -0.000 0.000 0.213 183 D C 0.789 177.212 176.300 0.205 0.000 0.985 183 D CA 0.048 54.141 54.000 0.155 0.000 0.879 183 D CB 0.205 41.090 40.800 0.141 0.000 0.919 183 D HN 0.320 nan 8.370 nan 0.000 0.526 184 Q N 0.441 120.334 119.800 0.154 0.000 2.317 184 Q HA 0.216 4.556 4.340 -0.000 0.000 0.229 184 Q C -0.342 175.716 176.000 0.097 0.000 0.984 184 Q CA -0.598 55.275 55.803 0.116 0.000 0.911 184 Q CB 0.878 29.657 28.738 0.069 0.000 1.217 184 Q HN 0.063 nan 8.270 nan 0.000 0.501 185 N N 0.157 118.899 118.700 0.070 0.000 2.524 185 N HA 0.106 4.846 4.740 -0.000 0.000 0.283 185 N C 0.426 175.921 175.510 -0.025 0.000 1.142 185 N CA -0.005 53.069 53.050 0.040 0.000 0.984 185 N CB 1.277 39.796 38.487 0.054 0.000 1.155 185 N HN 0.507 nan 8.380 nan 0.000 0.467 186 T N 0.457 114.997 114.554 -0.023 0.000 2.708 186 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 186 T C 0.578 175.247 174.700 -0.051 0.000 1.037 186 T CA 1.285 63.353 62.100 -0.052 0.000 1.146 186 T CB 0.062 68.917 68.868 -0.022 0.000 0.865 186 T HN 0.423 nan 8.240 nan 0.000 0.435 187 Q N 1.047 120.832 119.800 -0.025 0.000 2.399 187 Q HA 0.309 4.649 4.340 -0.000 0.000 0.276 187 Q C -1.302 174.693 176.000 -0.010 0.000 1.098 187 Q CA -0.753 55.038 55.803 -0.021 0.000 0.827 187 Q CB 1.228 29.958 28.738 -0.013 0.000 1.386 187 Q HN 0.202 nan 8.270 nan 0.000 0.443 188 D N 1.398 121.792 120.400 -0.010 0.000 2.570 188 D HA 0.264 4.904 4.640 -0.000 0.000 0.243 188 D C -0.596 175.709 176.300 0.008 0.000 1.171 188 D CA 0.810 54.809 54.000 -0.002 0.000 0.879 188 D CB 0.262 41.059 40.800 -0.005 0.000 1.143 188 D HN 0.562 nan 8.370 nan 0.000 0.511 189 A N 3.634 126.467 122.820 0.021 0.000 2.610 189 A HA 0.621 4.941 4.320 -0.000 0.000 0.291 189 A C -2.768 174.844 177.584 0.046 0.000 1.086 189 A CA -1.410 50.644 52.037 0.027 0.000 0.677 189 A CB 1.024 20.038 19.000 0.025 0.000 1.278 189 A HN 0.234 nan 8.150 nan 0.000 0.414 190 P HA 0.059 nan 4.420 nan 0.000 0.264 190 P C -0.778 176.575 177.300 0.087 0.000 1.179 190 P CA 0.628 63.760 63.100 0.054 0.000 0.763 190 P CB 0.139 31.856 31.700 0.028 0.000 0.806 191 H N 2.672 121.744 119.070 0.004 0.000 2.529 191 H HA 0.260 4.816 4.556 -0.000 0.000 0.348 191 H C 1.147 176.480 175.328 0.008 0.000 1.152 191 H CA -0.777 55.274 56.048 0.005 0.000 1.202 191 H CB 1.334 31.096 29.762 0.000 0.000 1.562 191 H HN 0.323 nan 8.280 nan 0.000 0.515 192 R N 2.230 122.330 120.500 -0.666 0.000 2.127 192 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 192 R C 0.611 176.824 176.300 -0.145 0.000 1.134 192 R CA 1.482 57.373 56.100 -0.349 0.000 0.975 192 R CB 0.232 30.324 30.300 -0.345 0.000 0.865 192 R HN 0.514 nan 8.270 nan 0.000 0.447 193 K N -1.242 119.154 120.400 -0.007 0.000 2.514 193 K HA 0.148 4.468 4.320 -0.000 0.000 0.207 193 K C 0.180 176.876 176.600 0.160 0.000 1.035 193 K CA 0.463 56.819 56.287 0.115 0.000 1.113 193 K CB 1.350 33.938 32.500 0.146 0.000 0.846 193 K HN 0.390 nan 8.250 nan 0.000 0.491 194 G N 2.337 111.243 108.800 0.177 0.000 2.168 194 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 194 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 194 G C -0.253 174.699 174.900 0.088 0.000 0.997 194 G CA 0.436 45.605 45.100 0.115 0.000 0.708 194 G HN 0.450 nan 8.290 nan 0.000 0.520 195 D N 0.153 120.612 120.400 0.097 0.000 2.344 195 D HA 0.304 4.944 4.640 -0.000 0.000 0.253 195 D C 1.497 177.729 176.300 -0.114 0.000 1.255 195 D CA -0.291 53.650 54.000 -0.098 0.000 0.894 195 D CB 0.535 41.144 40.800 -0.318 0.000 1.067 195 D HN 0.234 nan 8.370 nan 0.000 0.492 196 K N 2.316 122.682 120.400 -0.056 0.000 2.281 196 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 196 K C 1.799 178.362 176.600 -0.061 0.000 1.046 196 K CA 1.096 57.359 56.287 -0.040 0.000 0.938 196 K CB 0.350 32.836 32.500 -0.023 0.000 0.737 196 K HN 0.338 nan 8.250 nan 0.000 0.458 197 R N -0.946 119.496 120.500 -0.096 0.000 2.123 197 R HA 0.154 4.494 4.340 -0.000 0.000 0.209 197 R C 2.021 178.243 176.300 -0.129 0.000 1.078 197 R CA 0.360 56.405 56.100 -0.092 0.000 1.028 197 R CB 0.042 30.296 30.300 -0.076 0.000 0.939 197 R HN -0.010 nan 8.270 nan 0.000 0.463 198 R N 0.740 121.098 120.500 -0.237 0.000 2.193 198 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 198 R C 2.060 178.247 176.300 -0.189 0.000 1.110 198 R CA 1.054 56.972 56.100 -0.303 0.000 0.988 198 R CB -0.195 29.723 30.300 -0.637 0.000 0.871 198 R HN 0.184 nan 8.270 nan 0.000 0.458 199 A N 1.161 123.900 122.820 -0.136 0.000 2.019 199 A HA -0.096 4.223 4.320 -0.000 0.000 0.219 199 A C 0.828 178.416 177.584 0.006 0.000 1.164 199 A CA 0.942 52.988 52.037 0.016 0.000 0.644 199 A CB -0.085 18.931 19.000 0.026 0.000 0.805 199 A HN 0.043 nan 8.150 nan 0.000 0.449 200 R N -0.511 119.973 120.500 -0.027 0.000 2.560 200 R HA 0.468 4.808 4.340 -0.000 0.000 0.270 200 R C 0.329 176.606 176.300 -0.038 0.000 1.074 200 R CA 0.180 56.264 56.100 -0.027 0.000 1.140 200 R CB -0.176 30.105 30.300 -0.032 0.000 1.073 200 R HN 0.242 nan 8.270 nan 0.000 0.527 201 A N 1.625 124.419 122.820 -0.043 0.000 2.550 201 A HA 0.150 4.470 4.320 -0.000 0.000 0.263 201 A C 1.379 178.896 177.584 -0.111 0.000 1.065 201 A CA 0.789 52.784 52.037 -0.071 0.000 0.786 201 A CB -0.219 18.746 19.000 -0.059 0.000 0.985 201 A HN 0.829 nan 8.150 nan 0.000 0.518 202 A N 3.090 125.800 122.820 -0.183 0.000 1.969 202 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 202 A C 1.982 179.349 177.584 -0.361 0.000 1.169 202 A CA 1.793 53.664 52.037 -0.277 0.000 0.635 202 A CB -0.273 18.476 19.000 -0.419 0.000 0.810 202 A HN 1.757 nan 8.150 nan 0.000 0.445 203 A N -1.133 121.458 122.820 -0.381 0.000 2.379 203 A HA 0.332 4.652 4.320 -0.000 0.000 0.236 203 A C 0.936 178.469 177.584 -0.086 0.000 1.272 203 A CA 0.169 52.040 52.037 -0.277 0.000 0.886 203 A CB 0.094 18.920 19.000 -0.289 0.000 0.962 203 A HN 0.299 nan 8.150 nan 0.000 0.504 204 E N -0.256 119.899 120.200 -0.075 0.000 2.676 204 E HA 0.163 4.513 4.350 -0.000 0.000 0.222 204 E C -1.046 175.544 176.600 -0.018 0.000 0.968 204 E CA 0.022 56.401 56.400 -0.034 0.000 1.090 204 E CB 0.219 29.896 29.700 -0.037 0.000 1.066 204 E HN 0.658 nan 8.360 nan 0.000 0.496 205 N N 0.026 118.718 118.700 -0.013 0.000 2.331 205 N HA 0.375 5.115 4.740 -0.000 0.000 0.280 205 N C -1.014 174.505 175.510 0.014 0.000 1.155 205 N CA -0.543 52.505 53.050 -0.004 0.000 0.822 205 N CB 2.200 40.678 38.487 -0.015 0.000 1.619 205 N HN -0.141 nan 8.380 nan 0.000 0.476 206 I N 1.983 122.563 120.570 0.016 0.000 2.379 206 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 206 I C -0.473 175.650 176.117 0.010 0.000 1.063 206 I CA 0.096 61.410 61.300 0.022 0.000 1.351 206 I CB 0.190 38.201 38.000 0.019 0.000 1.410 206 I HN 0.339 nan 8.210 nan 0.000 0.505 207 I N 9.252 129.829 120.570 0.011 0.000 2.390 207 I HA 0.310 4.480 4.170 -0.000 0.000 0.283 207 I C -2.248 173.862 176.117 -0.012 0.000 1.016 207 I CA -1.986 59.310 61.300 -0.007 0.000 1.151 207 I CB 1.158 39.148 38.000 -0.015 0.000 1.293 207 I HN 0.274 nan 8.210 nan 0.000 0.458 208 P HA 0.179 nan 4.420 nan 0.000 0.267 208 P C -0.778 176.501 177.300 -0.035 0.000 1.200 208 P CA -0.018 63.071 63.100 -0.019 0.000 0.772 208 P CB 0.610 32.299 31.700 -0.018 0.000 0.855 209 N N -0.989 117.688 118.700 -0.038 0.000 3.339 209 N HA 0.371 5.111 4.740 -0.000 0.000 0.275 209 N C -1.328 174.152 175.510 -0.050 0.000 1.514 209 N CA -0.502 52.515 53.050 -0.055 0.000 0.879 209 N CB 0.726 39.166 38.487 -0.078 0.000 1.557 209 N HN 0.349 nan 8.380 nan 0.000 0.524 210 S N -1.145 114.520 115.700 -0.058 0.000 2.693 210 S HA 0.720 5.190 4.470 -0.000 0.000 0.276 210 S C -0.427 174.141 174.600 -0.054 0.000 1.192 210 S CA -0.369 57.803 58.200 -0.046 0.000 0.994 210 S CB 1.586 64.762 63.200 -0.040 0.000 1.012 210 S HN 0.506 nan 8.310 nan 0.000 0.550 211 T N -0.597 113.936 114.554 -0.035 0.000 2.893 211 T HA 0.571 4.921 4.350 -0.000 0.000 0.293 211 T C 1.249 175.937 174.700 -0.019 0.000 1.027 211 T CA -0.068 62.016 62.100 -0.027 0.000 0.988 211 T CB 0.943 69.811 68.868 0.000 0.000 1.043 211 T HN 0.829 nan 8.240 nan 0.000 0.461 212 G N 2.096 110.884 108.800 -0.019 0.000 2.422 212 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 212 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 212 G C 1.768 176.661 174.900 -0.011 0.000 1.146 212 G CA 1.042 46.133 45.100 -0.015 0.000 0.769 212 G HN 0.993 nan 8.290 nan 0.000 0.547 213 A N 1.132 123.945 122.820 -0.012 0.000 2.032 213 A HA 0.167 4.486 4.320 -0.000 0.000 0.221 213 A C 2.778 180.353 177.584 -0.014 0.000 1.165 213 A CA 2.246 54.272 52.037 -0.018 0.000 0.645 213 A CB -0.667 18.316 19.000 -0.030 0.000 0.807 213 A HN 0.808 nan 8.150 nan 0.000 0.453 214 A N -0.741 122.073 122.820 -0.011 0.000 1.883 214 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 214 A C 2.087 179.666 177.584 -0.008 0.000 1.186 214 A CA 2.218 54.249 52.037 -0.010 0.000 0.624 214 A CB -0.263 18.732 19.000 -0.009 0.000 0.822 214 A HN 0.367 nan 8.150 nan 0.000 0.444 215 K N -0.942 119.455 120.400 -0.006 0.000 2.244 215 K HA 0.376 4.696 4.320 -0.000 0.000 0.200 215 K C 1.794 178.395 176.600 0.001 0.000 1.052 215 K CA 0.926 57.212 56.287 -0.002 0.000 0.980 215 K CB -0.645 31.855 32.500 -0.001 0.000 0.838 215 K HN 0.320 nan 8.250 nan 0.000 0.481 216 A N 0.624 123.445 122.820 0.002 0.000 2.264 216 A HA -0.026 4.294 4.320 -0.000 0.000 0.207 216 A C 1.771 179.358 177.584 0.004 0.000 1.196 216 A CA 0.636 52.678 52.037 0.008 0.000 0.778 216 A CB -0.640 18.368 19.000 0.014 0.000 0.779 216 A HN 0.237 nan 8.150 nan 0.000 0.483 217 I N -1.114 119.454 120.570 -0.004 0.000 2.585 217 I HA 0.117 4.286 4.170 -0.000 0.000 0.254 217 I C 2.133 178.245 176.117 -0.009 0.000 1.129 217 I CA 1.394 62.688 61.300 -0.010 0.000 1.455 217 I CB -0.338 37.651 38.000 -0.018 0.000 1.111 217 I HN 0.180 nan 8.210 nan 0.000 0.433 218 G N 0.129 108.925 108.800 -0.006 0.000 2.598 218 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 218 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 218 G C 1.650 176.549 174.900 -0.003 0.000 1.131 218 G CA 0.366 45.463 45.100 -0.006 0.000 0.785 218 G HN 0.343 nan 8.290 nan 0.000 0.539 219 K N -0.305 120.096 120.400 0.002 0.000 2.228 219 K HA 0.105 4.425 4.320 -0.000 0.000 0.202 219 K C 2.275 178.878 176.600 0.005 0.000 1.051 219 K CA 0.445 56.737 56.287 0.008 0.000 0.960 219 K CB 0.192 32.702 32.500 0.017 0.000 0.743 219 K HN 0.229 nan 8.250 nan 0.000 0.458 220 V N 0.945 120.859 119.914 -0.000 0.000 2.685 220 V HA 0.036 4.156 4.120 -0.000 0.000 0.244 220 V C 0.971 177.051 176.094 -0.024 0.000 1.054 220 V CA 0.870 63.166 62.300 -0.007 0.000 1.076 220 V CB 0.108 31.928 31.823 -0.005 0.000 0.725 220 V HN 0.160 nan 8.190 nan 0.000 0.467 221 I N 0.923 121.478 120.570 -0.024 0.000 2.621 221 I HA 0.245 4.414 4.170 -0.000 0.000 0.276 221 I C -2.000 174.104 176.117 -0.022 0.000 1.118 221 I CA -1.491 59.791 61.300 -0.031 0.000 1.159 221 I CB 1.757 39.734 38.000 -0.037 0.000 1.357 221 I HN 0.107 nan 8.210 nan 0.000 0.513 222 P HA -0.208 nan 4.420 nan 0.000 0.218 222 P C 1.370 178.662 177.300 -0.013 0.000 1.148 222 P CA 1.175 64.267 63.100 -0.013 0.000 0.822 222 P CB 0.109 31.802 31.700 -0.013 0.000 0.784 223 E N 0.660 120.850 120.200 -0.017 0.000 2.409 223 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 223 E C 1.478 178.071 176.600 -0.011 0.000 1.024 223 E CA 0.962 57.353 56.400 -0.014 0.000 0.861 223 E CB -0.874 28.815 29.700 -0.018 0.000 0.788 223 E HN 0.432 nan 8.360 nan 0.000 0.521 224 I N -1.407 119.156 120.570 -0.012 0.000 3.927 224 I HA 0.308 4.478 4.170 -0.000 0.000 0.332 224 I C -0.056 176.057 176.117 -0.007 0.000 1.485 224 I CA -0.814 60.481 61.300 -0.008 0.000 1.131 224 I CB 0.149 38.144 38.000 -0.009 0.000 1.092 224 I HN -0.339 nan 8.210 nan 0.000 0.410 225 D N 2.700 123.096 120.400 -0.007 0.000 2.533 225 D HA 0.178 4.818 4.640 -0.000 0.000 0.236 225 D C 1.571 177.868 176.300 -0.004 0.000 1.137 225 D CA 2.062 56.059 54.000 -0.005 0.000 0.867 225 D CB 0.834 41.631 40.800 -0.004 0.000 1.170 225 D HN 0.591 nan 8.370 nan 0.000 0.474 226 G N 3.533 112.331 108.800 -0.003 0.000 2.189 226 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 226 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 226 G C 1.056 175.954 174.900 -0.003 0.000 0.975 226 G CA 0.780 45.878 45.100 -0.003 0.000 0.644 226 G HN 0.596 nan 8.290 nan 0.000 0.537 227 K N -0.843 119.555 120.400 -0.003 0.000 2.354 227 K HA 0.418 4.738 4.320 -0.000 0.000 0.194 227 K C 0.852 177.450 176.600 -0.003 0.000 1.038 227 K CA 0.223 56.509 56.287 -0.002 0.000 1.052 227 K CB 0.487 32.987 32.500 -0.001 0.000 0.861 227 K HN 0.409 nan 8.250 nan 0.000 0.535 228 L N 0.299 121.519 121.223 -0.005 0.000 2.323 228 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 228 L C -0.879 175.987 176.870 -0.007 0.000 1.012 228 L CA -1.004 53.832 54.840 -0.006 0.000 0.820 228 L CB 1.679 43.732 42.059 -0.009 0.000 1.334 228 L HN -0.131 nan 8.230 nan 0.000 0.427 229 D N -0.637 119.758 120.400 -0.008 0.000 2.710 229 D HA 0.752 5.392 4.640 -0.000 0.000 0.276 229 D C -0.938 175.357 176.300 -0.008 0.000 1.267 229 D CA 0.392 54.387 54.000 -0.008 0.000 0.772 229 D CB 2.377 43.173 40.800 -0.007 0.000 1.299 229 D HN 0.825 nan 8.370 nan 0.000 0.421 230 G N -1.229 107.566 108.800 -0.008 0.000 2.324 230 G HA2 0.590 4.550 3.960 -0.000 0.000 0.293 230 G HA3 0.590 4.550 3.960 -0.000 0.000 0.293 230 G C -0.743 174.153 174.900 -0.007 0.000 1.297 230 G CA 0.053 45.149 45.100 -0.007 0.000 0.853 230 G HN 0.825 nan 8.290 nan 0.000 0.535 231 G N -1.482 107.315 108.800 -0.004 0.000 3.058 231 G HA2 1.000 4.960 3.960 -0.000 0.000 0.282 231 G HA3 1.000 4.960 3.960 -0.000 0.000 0.282 231 G C -0.690 174.214 174.900 0.006 0.000 1.248 231 G CA 0.463 45.560 45.100 -0.005 0.000 0.822 231 G HN 1.991 nan 8.290 nan 0.000 0.579 232 A N -0.905 121.913 122.820 -0.003 0.000 2.423 232 A HA 0.787 5.107 4.320 -0.000 0.000 0.304 232 A C -1.112 176.478 177.584 0.011 0.000 1.104 232 A CA -0.548 51.495 52.037 0.011 0.000 0.757 232 A CB 1.922 20.898 19.000 -0.040 0.000 1.313 232 A HN 0.333 nan 8.150 nan 0.000 0.423 233 Q N 1.897 121.720 119.800 0.038 0.000 2.401 233 Q HA 0.286 4.626 4.340 -0.000 0.000 0.260 233 Q C -0.896 175.143 176.000 0.065 0.000 1.034 233 Q CA -0.646 55.177 55.803 0.034 0.000 0.737 233 Q CB 1.597 30.353 28.738 0.030 0.000 1.227 233 Q HN 0.617 nan 8.270 nan 0.000 0.488 234 R N 1.326 121.855 120.500 0.048 0.000 2.401 234 R HA 0.298 4.638 4.340 -0.000 0.000 0.299 234 R C 0.407 176.771 176.300 0.107 0.000 1.064 234 R CA -0.051 56.104 56.100 0.092 0.000 1.000 234 R CB 0.114 30.450 30.300 0.060 0.000 0.973 234 R HN 0.446 nan 8.270 nan 0.000 0.438 235 V N 0.468 120.472 119.914 0.150 0.000 3.102 235 V HA 0.578 4.697 4.120 -0.000 0.000 0.312 235 V C -2.519 173.710 176.094 0.226 0.000 1.135 235 V CA -2.725 59.658 62.300 0.138 0.000 1.022 235 V CB 2.562 34.443 31.823 0.096 0.000 1.056 235 V HN 0.427 nan 8.190 nan 0.000 0.436 236 P HA 0.300 nan 4.420 nan 0.000 0.230 236 P C -0.463 176.992 177.300 0.260 0.000 1.791 236 P CA 0.216 63.495 63.100 0.297 0.000 1.020 236 P CB -0.154 31.635 31.700 0.149 0.000 1.977 237 V N -2.230 117.783 119.914 0.166 0.000 2.876 237 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 237 V C 0.831 176.682 176.094 -0.405 0.000 1.085 237 V CA -0.798 61.484 62.300 -0.029 0.000 0.945 237 V CB 1.815 33.618 31.823 -0.034 0.000 1.017 237 V HN 0.040 nan 8.190 nan 0.000 0.428 238 A N 2.207 124.762 122.820 -0.441 0.000 2.030 238 A HA 0.495 4.815 4.320 -0.000 0.000 0.215 238 A C 1.136 178.453 177.584 -0.445 0.000 1.164 238 A CA 1.297 52.897 52.037 -0.728 0.000 0.697 238 A CB -0.057 18.748 19.000 -0.324 0.000 0.827 238 A HN 1.257 nan 8.150 nan 0.000 0.457 239 T N -2.189 112.201 114.554 -0.274 0.000 2.840 239 T HA 0.536 4.886 4.350 -0.000 0.000 0.317 239 T C -0.853 173.738 174.700 -0.181 0.000 1.401 239 T CA 0.574 62.548 62.100 -0.211 0.000 1.028 239 T CB 1.354 70.137 68.868 -0.142 0.000 1.317 239 T HN 1.856 nan 8.240 nan 0.000 0.495 240 G N 2.069 110.741 108.800 -0.214 0.000 3.367 240 G HA2 0.312 4.272 3.960 -0.000 0.000 0.686 240 G HA3 0.312 4.272 3.960 -0.000 0.000 0.686 240 G C -0.707 174.053 174.900 -0.232 0.000 1.146 240 G CA -0.147 44.848 45.100 -0.175 0.000 0.913 240 G HN 0.906 nan 8.290 nan 0.000 0.554 241 S N -0.027 115.446 115.700 -0.379 0.000 2.697 241 S HA 0.889 5.359 4.470 -0.000 0.000 0.289 241 S C -0.975 173.505 174.600 -0.201 0.000 1.149 241 S CA -0.796 57.121 58.200 -0.472 0.000 0.850 241 S CB 2.182 64.725 63.200 -1.096 0.000 1.151 241 S HN 1.768 nan 8.310 nan 0.000 0.491 242 L N 1.331 122.507 121.223 -0.078 0.000 2.516 242 L HA 0.571 4.911 4.340 -0.000 0.000 0.267 242 L C -1.113 175.762 176.870 0.008 0.000 0.957 242 L CA 0.157 54.908 54.840 -0.148 0.000 0.860 242 L CB 1.913 43.570 42.059 -0.671 0.000 1.265 242 L HN 0.649 nan 8.230 nan 0.000 0.403 243 T N 3.978 118.566 114.554 0.056 0.000 2.744 243 T HA 0.422 4.772 4.350 -0.000 0.000 0.291 243 T C -0.570 174.071 174.700 -0.098 0.000 0.957 243 T CA -0.314 61.786 62.100 0.000 0.000 1.002 243 T CB 0.581 69.419 68.868 -0.050 0.000 0.919 243 T HN 0.557 nan 8.240 nan 0.000 0.468 244 E N 2.303 122.453 120.200 -0.084 0.000 2.166 244 E HA 0.495 4.845 4.350 -0.000 0.000 0.275 244 E C -1.050 175.520 176.600 -0.050 0.000 0.941 244 E CA -0.911 55.433 56.400 -0.093 0.000 0.784 244 E CB 1.985 31.628 29.700 -0.095 0.000 1.115 244 E HN 0.222 nan 8.360 nan 0.000 0.399 245 L N 2.177 123.377 121.223 -0.039 0.000 2.381 245 L HA 0.386 4.726 4.340 -0.000 0.000 0.274 245 L C -1.013 175.848 176.870 -0.014 0.000 0.988 245 L CA -0.143 54.687 54.840 -0.016 0.000 0.824 245 L CB 2.128 44.190 42.059 0.005 0.000 1.263 245 L HN 0.369 nan 8.230 nan 0.000 0.410 246 T N 5.116 119.660 114.554 -0.015 0.000 2.772 246 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 246 T C -0.553 174.140 174.700 -0.012 0.000 0.994 246 T CA -0.387 61.703 62.100 -0.016 0.000 0.951 246 T CB 1.129 69.986 68.868 -0.019 0.000 0.933 246 T HN 0.574 nan 8.240 nan 0.000 0.447 247 V N 0.991 120.897 119.914 -0.014 0.000 3.102 247 V HA 0.903 5.023 4.120 -0.000 0.000 0.312 247 V C -0.724 175.359 176.094 -0.018 0.000 1.135 247 V CA -0.993 61.300 62.300 -0.012 0.000 1.022 247 V CB 1.963 33.783 31.823 -0.005 0.000 1.056 247 V HN 0.527 nan 8.190 nan 0.000 0.436 248 V N 3.410 123.318 119.914 -0.010 0.000 2.435 248 V HA 0.586 4.706 4.120 -0.000 0.000 0.290 248 V C -0.092 176.002 176.094 0.001 0.000 1.030 248 V CA -0.367 61.928 62.300 -0.009 0.000 0.881 248 V CB 1.231 33.052 31.823 -0.004 0.000 0.983 248 V HN 0.804 nan 8.190 nan 0.000 0.445 249 L N 2.877 124.100 121.223 0.000 0.000 2.319 249 L HA 0.576 4.916 4.340 -0.000 0.000 0.267 249 L C 1.209 178.105 176.870 0.043 0.000 1.011 249 L CA -0.690 54.168 54.840 0.030 0.000 0.818 249 L CB 1.947 44.016 42.059 0.017 0.000 1.316 249 L HN 0.584 nan 8.230 nan 0.000 0.432 250 E N 0.561 120.802 120.200 0.068 0.000 2.028 250 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 250 E C 0.349 176.991 176.600 0.071 0.000 0.984 250 E CA 0.673 57.108 56.400 0.058 0.000 0.800 250 E CB -0.007 29.724 29.700 0.051 0.000 0.758 250 E HN 0.324 nan 8.360 nan 0.000 0.448 251 K N 1.341 121.814 120.400 0.122 0.000 2.518 251 K HA -0.112 4.208 4.320 -0.000 0.000 0.276 251 K C 1.124 177.783 176.600 0.099 0.000 0.974 251 K CA 0.398 56.770 56.287 0.142 0.000 0.986 251 K CB 0.585 33.261 32.500 0.294 0.000 0.901 251 K HN -0.106 nan 8.250 nan 0.000 0.497 252 Q N 1.493 121.339 119.800 0.077 0.000 2.304 252 Q HA 0.030 4.370 4.340 -0.000 0.000 0.204 252 Q C -0.118 175.902 176.000 0.033 0.000 0.936 252 Q CA 1.082 56.911 55.803 0.044 0.000 0.878 252 Q CB 0.383 29.141 28.738 0.033 0.000 0.983 252 Q HN 0.609 nan 8.270 nan 0.000 0.516 253 D N 0.390 120.817 120.400 0.045 0.000 3.088 253 D HA 0.176 4.815 4.640 -0.000 0.000 0.310 253 D C -0.909 175.411 176.300 0.033 0.000 1.351 253 D CA -0.081 53.937 54.000 0.031 0.000 0.921 253 D CB 0.604 41.423 40.800 0.032 0.000 1.045 253 D HN -0.182 nan 8.370 nan 0.000 0.504 254 V N 1.246 121.163 119.914 0.005 0.000 2.655 254 V HA 0.236 4.355 4.120 -0.000 0.000 0.300 254 V C 1.140 177.209 176.094 -0.041 0.000 1.044 254 V CA -0.007 62.267 62.300 -0.044 0.000 1.095 254 V CB 0.928 32.622 31.823 -0.216 0.000 0.952 254 V HN 0.428 nan 8.190 nan 0.000 0.485 255 T N 1.137 115.681 114.554 -0.017 0.000 2.940 255 T HA 0.510 4.860 4.350 -0.000 0.000 0.288 255 T C 0.909 175.604 174.700 -0.009 0.000 1.045 255 T CA -0.603 61.495 62.100 -0.003 0.000 1.018 255 T CB 1.674 70.558 68.868 0.026 0.000 1.151 255 T HN 0.092 nan 8.240 nan 0.000 0.529 256 V N 1.186 121.106 119.914 0.010 0.000 2.295 256 V HA -0.129 3.990 4.120 -0.000 0.000 0.246 256 V C 2.714 178.849 176.094 0.069 0.000 1.049 256 V CA 2.163 64.483 62.300 0.034 0.000 1.024 256 V CB -1.034 30.812 31.823 0.039 0.000 0.648 256 V HN 0.918 nan 8.190 nan 0.000 0.447 257 E N -0.206 120.034 120.200 0.066 0.000 2.058 257 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 257 E C 2.215 178.869 176.600 0.091 0.000 0.997 257 E CA 1.512 57.960 56.400 0.080 0.000 0.801 257 E CB -0.360 29.377 29.700 0.062 0.000 0.746 257 E HN 0.614 nan 8.360 nan 0.000 0.450 258 Q N -0.119 119.740 119.800 0.098 0.000 2.077 258 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 258 Q C 2.171 178.312 176.000 0.235 0.000 0.989 258 Q CA 1.866 57.771 55.803 0.171 0.000 0.853 258 Q CB -0.081 28.790 28.738 0.222 0.000 0.907 258 Q HN 0.180 nan 8.270 nan 0.000 0.418 259 V N 1.184 121.175 119.914 0.129 0.000 2.307 259 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 259 V C 1.810 177.958 176.094 0.090 0.000 1.045 259 V CA 1.778 64.138 62.300 0.100 0.000 1.024 259 V CB -0.620 31.193 31.823 -0.017 0.000 0.651 259 V HN 0.399 nan 8.190 nan 0.000 0.449 260 N N -0.009 118.774 118.700 0.138 0.000 2.084 260 N HA -0.174 4.565 4.740 -0.000 0.000 0.190 260 N C 1.921 177.453 175.510 0.036 0.000 1.030 260 N CA 1.347 54.519 53.050 0.203 0.000 0.849 260 N CB -0.358 38.325 38.487 0.326 0.000 1.012 260 N HN 0.494 nan 8.380 nan 0.000 0.423 261 E N 0.739 120.950 120.200 0.017 0.000 2.085 261 E HA -0.110 4.239 4.350 -0.000 0.000 0.194 261 E C 1.739 178.278 176.600 -0.103 0.000 0.994 261 E CA 0.946 57.304 56.400 -0.069 0.000 0.801 261 E CB -0.029 29.666 29.700 -0.009 0.000 0.743 261 E HN 0.312 nan 8.360 nan 0.000 0.453 262 A N 0.868 123.673 122.820 -0.025 0.000 1.902 262 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 262 A C 2.144 179.672 177.584 -0.093 0.000 1.181 262 A CA 1.466 53.483 52.037 -0.034 0.000 0.623 262 A CB -0.313 18.738 19.000 0.085 0.000 0.818 262 A HN 0.180 nan 8.150 nan 0.000 0.443 263 M N -0.648 118.838 119.600 -0.189 0.000 2.123 263 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 263 M C 2.126 178.238 176.300 -0.315 0.000 1.069 263 M CA 1.724 56.858 55.300 -0.277 0.000 1.133 263 M CB -1.143 30.924 32.600 -0.889 0.000 1.356 263 M HN 0.524 nan 8.290 nan 0.000 0.415 264 K N 0.881 120.953 120.400 -0.547 0.000 2.044 264 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 264 K C 1.583 177.939 176.600 -0.406 0.000 1.049 264 K CA 1.944 57.706 56.287 -0.875 0.000 0.927 264 K CB -0.162 31.659 32.500 -1.132 0.000 0.713 264 K HN 0.434 nan 8.250 nan 0.000 0.443 265 N N -0.494 118.054 118.700 -0.254 0.000 2.289 265 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 265 N C 1.171 176.639 175.510 -0.070 0.000 1.016 265 N CA 0.693 53.660 53.050 -0.139 0.000 0.872 265 N CB -0.007 38.417 38.487 -0.106 0.000 0.973 265 N HN 0.229 nan 8.380 nan 0.000 0.433 266 A N 0.768 123.572 122.820 -0.026 0.000 2.307 266 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 266 A C 0.744 178.437 177.584 0.182 0.000 1.228 266 A CA -0.343 51.748 52.037 0.090 0.000 0.857 266 A CB -0.076 19.020 19.000 0.159 0.000 0.897 266 A HN 0.256 nan 8.150 nan 0.000 0.495 267 S N 1.091 116.810 115.700 0.032 0.000 2.565 267 S HA 0.513 4.983 4.470 -0.000 0.000 0.276 267 S C -0.099 174.563 174.600 0.102 0.000 1.326 267 S CA -0.014 58.191 58.200 0.008 0.000 1.045 267 S CB 0.761 63.863 63.200 -0.164 0.000 0.918 267 S HN 0.684 nan 8.310 nan 0.000 0.505 268 N N 0.596 119.408 118.700 0.188 0.000 3.522 268 N HA 0.228 4.968 4.740 -0.000 0.000 0.328 268 N C 0.295 175.993 175.510 0.313 0.000 1.623 268 N CA -0.498 52.679 53.050 0.212 0.000 0.812 268 N CB -0.183 38.424 38.487 0.200 0.000 2.008 268 N HN 0.558 nan 8.380 nan 0.000 0.601 269 E N -0.372 119.989 120.200 0.269 0.000 2.160 269 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 269 E C 0.867 177.668 176.600 0.336 0.000 0.991 269 E CA 1.814 58.361 56.400 0.244 0.000 0.810 269 E CB -0.267 29.518 29.700 0.143 0.000 0.742 269 E HN 0.417 nan 8.360 nan 0.000 0.466 270 S N -0.473 115.454 115.700 0.379 0.000 2.458 270 S HA 0.100 4.570 4.470 -0.000 0.000 0.223 270 S C -0.163 174.751 174.600 0.524 0.000 1.019 270 S CA -0.032 58.409 58.200 0.402 0.000 0.937 270 S CB 0.110 63.524 63.200 0.356 0.000 0.788 270 S HN 0.242 nan 8.310 nan 0.000 0.511 271 F N 2.322 122.432 119.950 0.266 0.000 2.434 271 F HA 0.667 5.193 4.527 -0.000 0.000 0.355 271 F C 0.281 176.067 175.800 -0.024 0.000 1.115 271 F CA -1.649 56.432 58.000 0.135 0.000 1.010 271 F CB 0.335 39.397 39.000 0.103 0.000 1.234 271 F HN 0.008 nan 8.300 nan 0.000 0.439 272 G N 3.793 112.272 108.800 -0.535 0.000 2.547 272 G HA2 0.357 4.316 3.960 -0.000 0.000 0.291 272 G HA3 0.357 4.316 3.960 -0.000 0.000 0.291 272 G C -2.277 172.273 174.900 -0.583 0.000 1.211 272 G CA -0.364 44.114 45.100 -1.037 0.000 0.950 272 G HN 0.628 nan 8.290 nan 0.000 0.504 273 Y N -0.645 119.369 120.300 -0.476 0.000 2.433 273 Y HA 0.598 5.148 4.550 0.000 0.000 0.337 273 Y C -0.383 175.454 175.900 -0.105 0.000 1.026 273 Y CA -0.704 57.255 58.100 -0.235 0.000 1.037 273 Y CB 2.487 40.820 38.460 -0.212 0.000 1.245 273 Y HN 0.777 nan 8.280 nan 0.000 0.443 274 T N 4.110 118.281 114.554 -0.639 0.000 2.923 274 T HA 0.379 4.729 4.350 -0.000 0.000 0.311 274 T C -0.656 173.764 174.700 -0.467 0.000 1.183 274 T CA -0.463 61.399 62.100 -0.396 0.000 1.020 274 T CB 1.545 70.308 68.868 -0.174 0.000 1.165 274 T HN 0.841 nan 8.240 nan 0.000 0.482 275 E N 1.450 121.504 120.200 -0.243 0.000 2.660 275 E HA 0.171 4.520 4.350 -0.000 0.000 0.216 275 E C -0.883 175.675 176.600 -0.070 0.000 0.986 275 E CA -0.368 55.947 56.400 -0.141 0.000 1.037 275 E CB 0.603 30.274 29.700 -0.048 0.000 1.041 275 E HN 0.514 nan 8.360 nan 0.000 0.480 276 D N 2.003 122.359 120.400 -0.072 0.000 2.304 276 D HA 0.055 4.695 4.640 -0.000 0.000 0.250 276 D C -0.051 176.223 176.300 -0.043 0.000 1.107 276 D CA 0.023 53.993 54.000 -0.051 0.000 0.885 276 D CB 0.880 41.646 40.800 -0.056 0.000 1.192 276 D HN -0.025 nan 8.370 nan 0.000 0.436 277 E N 2.057 122.239 120.200 -0.029 0.000 2.323 277 E HA 0.085 4.435 4.350 -0.000 0.000 0.313 277 E C 0.456 177.034 176.600 -0.037 0.000 1.236 277 E CA -0.109 56.285 56.400 -0.010 0.000 1.333 277 E CB -0.418 29.280 29.700 -0.003 0.000 1.138 277 E HN 0.466 nan 8.360 nan 0.000 0.492 278 I N -1.524 119.000 120.570 -0.077 0.000 3.156 278 I HA 0.429 4.599 4.170 -0.000 0.000 0.306 278 I C 0.363 176.317 176.117 -0.273 0.000 1.048 278 I CA -0.973 60.197 61.300 -0.218 0.000 1.207 278 I CB 0.788 38.564 38.000 -0.373 0.000 1.456 278 I HN -0.058 nan 8.210 nan 0.000 0.616 279 V N -0.656 118.982 119.914 -0.459 0.000 3.167 279 V HA 0.452 4.572 4.120 -0.000 0.000 0.310 279 V C 1.060 176.688 176.094 -0.777 0.000 1.207 279 V CA -0.000 62.022 62.300 -0.463 0.000 1.059 279 V CB 0.861 32.595 31.823 -0.149 0.000 1.079 279 V HN 1.024 nan 8.190 nan 0.000 0.446 280 S N 0.890 116.300 115.700 -0.482 0.000 2.365 280 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 280 S C 1.974 176.409 174.600 -0.275 0.000 1.039 280 S CA 2.208 60.216 58.200 -0.321 0.000 1.033 280 S CB -1.280 61.950 63.200 0.050 0.000 0.887 280 S HN 1.989 nan 8.310 nan 0.000 0.447 281 S N 1.937 117.520 115.700 -0.195 0.000 2.465 281 S HA -0.130 4.339 4.470 -0.000 0.000 0.241 281 S C 1.210 175.705 174.600 -0.177 0.000 1.000 281 S CA 1.160 59.270 58.200 -0.150 0.000 0.964 281 S CB -0.710 62.428 63.200 -0.103 0.000 0.763 281 S HN 0.511 nan 8.310 nan 0.000 0.512 282 D N 1.395 121.639 120.400 -0.261 0.000 2.371 282 D HA 0.015 4.654 4.640 -0.000 0.000 0.221 282 D C 1.741 177.908 176.300 -0.221 0.000 0.986 282 D CA 1.084 54.939 54.000 -0.242 0.000 0.899 282 D CB 0.352 40.972 40.800 -0.300 0.000 0.902 282 D HN 0.635 nan 8.370 nan 0.000 0.530 283 V N -2.734 117.041 119.914 -0.232 0.000 3.528 283 V HA 0.172 4.292 4.120 -0.000 0.000 0.294 283 V C 0.725 176.782 176.094 -0.062 0.000 1.404 283 V CA -0.374 61.850 62.300 -0.126 0.000 1.065 283 V CB 0.060 31.823 31.823 -0.099 0.000 0.904 283 V HN -0.241 nan 8.190 nan 0.000 0.435 284 V N 3.372 123.236 119.914 -0.084 0.000 2.506 284 V HA 0.447 4.567 4.120 -0.000 0.000 0.296 284 V C 1.736 177.807 176.094 -0.038 0.000 1.004 284 V CA 1.593 63.857 62.300 -0.060 0.000 1.150 284 V CB -0.518 31.265 31.823 -0.068 0.000 0.911 284 V HN 1.043 nan 8.190 nan 0.000 0.476 285 G N 3.903 112.692 108.800 -0.019 0.000 2.176 285 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.253 285 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.253 285 G C 0.135 175.030 174.900 -0.009 0.000 0.979 285 G CA 0.217 45.309 45.100 -0.014 0.000 0.641 285 G HN 0.958 nan 8.290 nan 0.000 0.530 286 M N 0.272 119.879 119.600 0.011 0.000 2.241 286 M HA 0.633 5.113 4.480 -0.000 0.000 0.335 286 M C 1.382 177.695 176.300 0.021 0.000 1.122 286 M CA 0.843 56.156 55.300 0.022 0.000 1.164 286 M CB 0.968 33.626 32.600 0.096 0.000 1.459 286 M HN 0.420 nan 8.290 nan 0.000 0.461 287 T N -1.723 112.793 114.554 -0.063 0.000 3.069 287 T HA 0.259 4.609 4.350 -0.000 0.000 0.252 287 T C 0.003 174.680 174.700 -0.038 0.000 1.053 287 T CA -0.288 61.768 62.100 -0.074 0.000 0.964 287 T CB -0.550 68.236 68.868 -0.136 0.000 1.005 287 T HN 0.659 nan 8.240 nan 0.000 0.532 288 Y N 1.268 121.628 120.300 0.099 0.000 2.411 288 Y HA 0.456 5.006 4.550 -0.000 0.000 0.333 288 Y C 1.977 177.986 175.900 0.181 0.000 1.186 288 Y CA -0.238 57.950 58.100 0.147 0.000 1.381 288 Y CB 0.672 39.233 38.460 0.168 0.000 1.273 288 Y HN 0.158 nan 8.280 nan 0.000 0.546 289 G N 0.721 109.742 108.800 0.369 0.000 2.484 289 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.218 289 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.218 289 G C 0.136 175.233 174.900 0.327 0.000 1.130 289 G CA 0.827 46.111 45.100 0.307 0.000 0.784 289 G HN 0.457 nan 8.290 nan 0.000 0.543 290 S N -1.334 114.607 115.700 0.401 0.000 2.563 290 S HA 0.471 4.941 4.470 -0.000 0.000 0.279 290 S C -2.080 172.769 174.600 0.415 0.000 1.155 290 S CA -0.694 57.751 58.200 0.409 0.000 0.928 290 S CB 1.413 64.837 63.200 0.373 0.000 1.107 290 S HN 0.305 nan 8.310 nan 0.000 0.462 291 L N 5.635 127.053 121.223 0.325 0.000 2.366 291 L HA 0.634 4.974 4.340 -0.000 0.000 0.266 291 L C -0.879 176.098 176.870 0.177 0.000 1.010 291 L CA -0.447 54.472 54.840 0.132 0.000 0.879 291 L CB 0.556 42.697 42.059 0.138 0.000 1.228 291 L HN 0.721 nan 8.230 nan 0.000 0.439 292 F N 3.905 123.816 119.950 -0.065 0.000 2.572 292 F HA 0.217 4.744 4.527 0.000 0.000 0.370 292 F C 0.481 176.217 175.800 -0.106 0.000 1.103 292 F CA 0.456 58.443 58.000 -0.021 0.000 1.286 292 F CB 0.507 39.475 39.000 -0.053 0.000 1.105 292 F HN 0.569 nan 8.300 nan 0.000 0.583 293 D N 5.219 125.177 120.400 -0.737 0.000 2.462 293 D HA 0.308 4.948 4.640 -0.000 0.000 0.249 293 D C 0.525 176.496 176.300 -0.547 0.000 1.117 293 D CA -0.104 53.637 54.000 -0.431 0.000 0.900 293 D CB 1.206 41.906 40.800 -0.166 0.000 1.039 293 D HN 0.658 nan 8.370 nan 0.000 0.516 294 A N 2.443 125.066 122.820 -0.328 0.000 2.172 294 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 294 A C 1.941 179.495 177.584 -0.049 0.000 1.154 294 A CA 1.720 53.733 52.037 -0.040 0.000 0.701 294 A CB -0.542 18.489 19.000 0.051 0.000 0.789 294 A HN 0.580 nan 8.150 nan 0.000 0.465 295 T N -3.118 111.379 114.554 -0.096 0.000 3.055 295 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 295 T C 1.425 176.090 174.700 -0.058 0.000 1.111 295 T CA 1.248 63.320 62.100 -0.046 0.000 1.118 295 T CB -0.198 68.656 68.868 -0.023 0.000 0.909 295 T HN 0.593 nan 8.240 nan 0.000 0.501 296 Q N 0.883 120.609 119.800 -0.123 0.000 2.282 296 Q HA 0.169 4.509 4.340 -0.000 0.000 0.206 296 Q C -0.147 175.785 176.000 -0.114 0.000 0.878 296 Q CA -0.115 55.609 55.803 -0.131 0.000 0.944 296 Q CB 0.501 29.119 28.738 -0.199 0.000 1.100 296 Q HN 0.394 nan 8.270 nan 0.000 0.509 297 T N 2.016 116.527 114.554 -0.071 0.000 2.853 297 T HA 0.203 4.553 4.350 -0.000 0.000 0.298 297 T C 0.003 174.703 174.700 -0.000 0.000 0.978 297 T CA 0.390 62.493 62.100 0.004 0.000 1.152 297 T CB 0.495 69.433 68.868 0.116 0.000 0.914 297 T HN 0.101 nan 8.240 nan 0.000 0.539 298 R N 1.890 122.385 120.500 -0.009 0.000 2.744 298 R HA 0.678 5.018 4.340 -0.000 0.000 0.279 298 R C -1.529 174.760 176.300 -0.019 0.000 0.977 298 R CA -0.835 55.257 56.100 -0.014 0.000 0.906 298 R CB 2.315 32.601 30.300 -0.023 0.000 1.197 298 R HN 0.355 nan 8.270 nan 0.000 0.463 299 V N 3.559 123.462 119.914 -0.019 0.000 2.482 299 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 299 V C -0.741 175.339 176.094 -0.023 0.000 1.026 299 V CA -0.732 61.550 62.300 -0.030 0.000 0.856 299 V CB 1.733 33.534 31.823 -0.037 0.000 1.001 299 V HN 0.671 nan 8.190 nan 0.000 0.424 300 M N 4.900 124.485 119.600 -0.024 0.000 2.129 300 M HA 0.579 5.059 4.480 -0.000 0.000 0.348 300 M C -0.364 175.925 176.300 -0.018 0.000 1.116 300 M CA 0.498 55.788 55.300 -0.018 0.000 1.022 300 M CB 1.297 33.887 32.600 -0.017 0.000 1.599 300 M HN 0.509 nan 8.290 nan 0.000 0.449 301 S N 4.089 119.781 115.700 -0.013 0.000 2.596 301 S HA 0.731 5.201 4.470 -0.000 0.000 0.318 301 S C -1.198 173.398 174.600 -0.007 0.000 1.097 301 S CA -0.747 57.446 58.200 -0.011 0.000 1.080 301 S CB 1.255 64.450 63.200 -0.009 0.000 0.991 301 S HN 0.555 nan 8.310 nan 0.000 0.471 302 V N 3.540 123.450 119.914 -0.006 0.000 2.349 302 V HA 0.693 4.813 4.120 -0.000 0.000 0.284 302 V C 0.955 177.047 176.094 -0.003 0.000 1.014 302 V CA 0.169 62.467 62.300 -0.004 0.000 0.826 302 V CB 0.367 32.187 31.823 -0.005 0.000 1.009 302 V HN 1.173 nan 8.190 nan 0.000 0.431 303 G N 5.150 113.949 108.800 -0.002 0.000 2.611 303 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.301 303 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.301 303 G C 0.369 175.269 174.900 0.000 0.000 1.233 303 G CA 0.679 45.779 45.100 -0.000 0.000 0.993 303 G HN 0.628 nan 8.290 nan 0.000 0.553 304 D N 1.980 122.381 120.400 0.001 0.000 2.336 304 D HA 0.143 4.783 4.640 -0.000 0.000 0.229 304 D C 1.220 177.521 176.300 0.001 0.000 1.061 304 D CA 0.508 54.509 54.000 0.002 0.000 0.875 304 D CB 0.042 40.844 40.800 0.004 0.000 0.904 304 D HN 0.403 nan 8.370 nan 0.000 0.525 305 R N 0.939 121.438 120.500 -0.002 0.000 2.343 305 R HA 0.440 4.780 4.340 -0.000 0.000 0.320 305 R C -0.086 176.209 176.300 -0.009 0.000 0.956 305 R CA -0.438 55.659 56.100 -0.004 0.000 0.836 305 R CB 1.709 32.007 30.300 -0.004 0.000 1.151 305 R HN 0.031 nan 8.270 nan 0.000 0.450 306 Q N 2.379 122.172 119.800 -0.013 0.000 2.387 306 Q HA 0.533 4.872 4.340 -0.000 0.000 0.273 306 Q C -0.826 175.159 176.000 -0.025 0.000 1.089 306 Q CA -0.878 54.912 55.803 -0.022 0.000 0.824 306 Q CB 2.862 31.581 28.738 -0.032 0.000 1.367 306 Q HN 0.346 nan 8.270 nan 0.000 0.443 307 L N 1.904 123.110 121.223 -0.028 0.000 2.356 307 L HA 0.582 4.922 4.340 -0.000 0.000 0.277 307 L C -1.145 175.702 176.870 -0.039 0.000 0.996 307 L CA -0.978 53.844 54.840 -0.029 0.000 0.822 307 L CB 1.951 43.996 42.059 -0.022 0.000 1.256 307 L HN 0.370 nan 8.230 nan 0.000 0.413 308 V N 4.010 123.896 119.914 -0.047 0.000 2.459 308 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 308 V C -0.190 175.883 176.094 -0.034 0.000 1.029 308 V CA -0.731 61.535 62.300 -0.057 0.000 0.874 308 V CB 1.960 33.719 31.823 -0.106 0.000 0.985 308 V HN 0.604 nan 8.190 nan 0.000 0.438 309 K N 4.255 124.640 120.400 -0.026 0.000 2.323 309 K HA 0.786 5.106 4.320 -0.000 0.000 0.259 309 K C -0.977 175.617 176.600 -0.010 0.000 0.947 309 K CA -0.476 55.798 56.287 -0.022 0.000 0.819 309 K CB 1.967 34.447 32.500 -0.034 0.000 1.109 309 K HN 0.626 nan 8.250 nan 0.000 0.429 310 V N -0.298 119.617 119.914 0.001 0.000 3.126 310 V HA 0.995 5.115 4.120 -0.000 0.000 0.314 310 V C -1.073 174.947 176.094 -0.123 0.000 1.138 310 V CA -0.944 61.351 62.300 -0.007 0.000 1.034 310 V CB 1.560 33.530 31.823 0.244 0.000 1.075 310 V HN 0.871 nan 8.190 nan 0.000 0.442 311 A N 0.854 123.487 122.820 -0.310 0.000 2.520 311 A HA 1.025 5.345 4.320 -0.000 0.000 0.298 311 A C -0.496 176.825 177.584 -0.438 0.000 1.051 311 A CA -0.227 51.606 52.037 -0.339 0.000 0.690 311 A CB 1.666 20.434 19.000 -0.386 0.000 1.281 311 A HN 2.492 nan 8.150 nan 0.000 0.402 312 A N 0.882 123.539 122.820 -0.271 0.000 2.359 312 A HA 0.689 5.009 4.320 -0.000 0.000 0.303 312 A C -1.193 176.366 177.584 -0.041 0.000 1.066 312 A CA -0.442 51.531 52.037 -0.106 0.000 0.730 312 A CB 0.485 19.575 19.000 0.151 0.000 1.211 312 A HN 0.851 nan 8.150 nan 0.000 0.439 313 W N 1.115 122.484 121.300 0.114 0.000 2.215 313 W HA 0.562 5.222 4.660 -0.000 0.000 0.342 313 W C -0.160 176.567 176.519 0.347 0.000 1.237 313 W CA 0.681 58.129 57.345 0.172 0.000 1.283 313 W CB 0.754 30.246 29.460 0.053 0.000 1.131 313 W HN 0.702 nan 8.180 nan 0.000 0.606 314 Y N -0.744 119.738 120.300 0.303 0.000 2.474 314 Y HA 0.223 4.774 4.550 0.000 0.000 0.326 314 Y C -1.194 174.787 175.900 0.135 0.000 1.160 314 Y CA -2.502 55.720 58.100 0.203 0.000 1.056 314 Y CB 0.313 38.867 38.460 0.155 0.000 1.330 314 Y HN 0.335 nan 8.280 nan 0.000 0.447 315 D N 3.046 123.512 120.400 0.109 0.000 2.435 315 D HA 0.062 4.702 4.640 -0.000 0.000 0.230 315 D C 0.683 176.986 176.300 0.005 0.000 1.215 315 D CA 0.250 54.236 54.000 -0.023 0.000 0.947 315 D CB 0.014 40.830 40.800 0.026 0.000 1.048 315 D HN 0.827 nan 8.370 nan 0.000 0.512 316 N N 2.526 121.097 118.700 -0.216 0.000 2.405 316 N HA -0.233 4.506 4.740 -0.000 0.000 0.189 316 N C 0.925 176.496 175.510 0.102 0.000 1.021 316 N CA 1.202 54.221 53.050 -0.053 0.000 0.891 316 N CB 0.116 38.398 38.487 -0.342 0.000 0.955 316 N HN 0.499 nan 8.380 nan 0.000 0.443 317 E N -0.377 119.857 120.200 0.056 0.000 2.034 317 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 317 E C 1.650 178.328 176.600 0.131 0.000 0.963 317 E CA 0.792 57.252 56.400 0.101 0.000 0.831 317 E CB -0.156 29.564 29.700 0.035 0.000 0.801 317 E HN 0.237 nan 8.360 nan 0.000 0.463 318 M N 1.026 120.675 119.600 0.081 0.000 2.254 318 M HA -0.026 4.454 4.480 -0.000 0.000 0.265 318 M C 2.075 178.433 176.300 0.096 0.000 1.066 318 M CA 1.396 56.736 55.300 0.067 0.000 1.123 318 M CB 0.008 32.627 32.600 0.032 0.000 1.388 318 M HN -0.096 nan 8.290 nan 0.000 0.425 319 S N -0.650 115.143 115.700 0.156 0.000 2.356 319 S HA -0.166 4.303 4.470 -0.000 0.000 0.223 319 S C 1.771 176.509 174.600 0.229 0.000 1.032 319 S CA 1.414 59.739 58.200 0.209 0.000 1.005 319 S CB -0.735 62.648 63.200 0.306 0.000 0.867 319 S HN 0.643 nan 8.310 nan 0.000 0.449 320 Y N 2.824 123.212 120.300 0.146 0.000 2.145 320 Y HA -0.169 4.380 4.550 -0.000 0.000 0.286 320 Y C 2.535 178.486 175.900 0.085 0.000 1.145 320 Y CA 1.678 59.855 58.100 0.129 0.000 1.148 320 Y CB -1.170 37.378 38.460 0.146 0.000 0.981 320 Y HN 0.184 nan 8.280 nan 0.000 0.507 321 T N 0.890 115.409 114.554 -0.059 0.000 2.652 321 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 321 T C 2.162 176.780 174.700 -0.137 0.000 1.039 321 T CA 1.875 63.894 62.100 -0.136 0.000 1.153 321 T CB -0.979 67.878 68.868 -0.019 0.000 0.863 321 T HN 0.471 nan 8.240 nan 0.000 0.428 322 A N 1.358 124.137 122.820 -0.068 0.000 1.940 322 A HA -0.179 4.140 4.320 -0.000 0.000 0.219 322 A C 2.405 179.912 177.584 -0.128 0.000 1.176 322 A CA 1.340 53.327 52.037 -0.084 0.000 0.631 322 A CB -0.543 18.430 19.000 -0.045 0.000 0.814 322 A HN 0.361 nan 8.150 nan 0.000 0.446 323 Q N -1.103 118.642 119.800 -0.091 0.000 2.079 323 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 323 Q C 2.145 178.051 176.000 -0.157 0.000 0.974 323 Q CA 1.215 56.974 55.803 -0.074 0.000 0.840 323 Q CB -0.497 28.271 28.738 0.051 0.000 0.898 323 Q HN 0.584 nan 8.270 nan 0.000 0.430 324 L N 0.112 121.182 121.223 -0.256 0.000 2.042 324 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 324 L C 2.318 179.080 176.870 -0.179 0.000 1.076 324 L CA 1.206 55.892 54.840 -0.256 0.000 0.749 324 L CB -0.503 41.304 42.059 -0.419 0.000 0.893 324 L HN -0.031 nan 8.230 nan 0.000 0.432 325 V N -0.659 119.143 119.914 -0.187 0.000 2.407 325 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 325 V C 2.613 178.566 176.094 -0.234 0.000 1.055 325 V CA 1.770 63.968 62.300 -0.170 0.000 1.049 325 V CB -0.651 31.084 31.823 -0.147 0.000 0.662 325 V HN 0.428 nan 8.190 nan 0.000 0.455 326 R N -0.181 120.095 120.500 -0.373 0.000 2.081 326 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 326 R C 2.408 178.379 176.300 -0.547 0.000 1.131 326 R CA 1.957 57.637 56.100 -0.701 0.000 0.960 326 R CB -0.754 28.734 30.300 -1.354 0.000 0.856 326 R HN 0.484 nan 8.270 nan 0.000 0.436 327 T N 1.729 116.133 114.554 -0.250 0.000 2.788 327 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 327 T C 1.649 176.398 174.700 0.082 0.000 1.044 327 T CA 0.924 63.079 62.100 0.091 0.000 1.139 327 T CB -0.186 68.760 68.868 0.130 0.000 0.867 327 T HN 0.054 nan 8.240 nan 0.000 0.454 328 L N 1.876 123.086 121.223 -0.021 0.000 1.994 328 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 328 L C 2.651 179.514 176.870 -0.012 0.000 1.071 328 L CA 2.058 56.885 54.840 -0.022 0.000 0.745 328 L CB -1.452 40.569 42.059 -0.064 0.000 0.892 328 L HN 0.224 nan 8.230 nan 0.000 0.431 329 A N -1.319 121.474 122.820 -0.045 0.000 1.873 329 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 329 A C 2.368 179.979 177.584 0.046 0.000 1.193 329 A CA 2.170 54.189 52.037 -0.029 0.000 0.629 329 A CB -1.416 17.541 19.000 -0.071 0.000 0.826 329 A HN 0.646 nan 8.150 nan 0.000 0.447 330 Y N -0.522 119.768 120.300 -0.016 0.000 2.181 330 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 330 Y C 2.063 178.000 175.900 0.062 0.000 1.146 330 Y CA 1.759 59.902 58.100 0.071 0.000 1.164 330 Y CB -0.228 38.357 38.460 0.208 0.000 0.982 330 Y HN 0.247 nan 8.280 nan 0.000 0.515 331 L N 0.287 121.598 121.223 0.147 0.000 2.093 331 L HA -0.070 4.269 4.340 -0.000 0.000 0.208 331 L C 2.453 179.306 176.870 -0.028 0.000 1.085 331 L CA 1.980 56.856 54.840 0.060 0.000 0.755 331 L CB -1.296 40.817 42.059 0.090 0.000 0.904 331 L HN 0.262 nan 8.230 nan 0.000 0.435 332 A N -1.183 121.619 122.820 -0.030 0.000 2.019 332 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 332 A C 1.620 179.161 177.584 -0.071 0.000 1.164 332 A CA 1.371 53.378 52.037 -0.050 0.000 0.644 332 A CB -0.493 18.478 19.000 -0.048 0.000 0.805 332 A HN 0.590 nan 8.150 nan 0.000 0.449 333 E N -0.374 119.760 120.200 -0.108 0.000 2.411 333 E HA 0.478 4.828 4.350 -0.000 0.000 0.228 333 E C -0.797 175.701 176.600 -0.169 0.000 1.169 333 E CA -0.200 56.125 56.400 -0.125 0.000 1.421 333 E CB 0.122 29.751 29.700 -0.119 0.000 1.333 333 E HN 0.499 nan 8.360 nan 0.000 0.434 334 L N 0.000 121.140 121.223 -0.138 0.000 2.949 334 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 334 L CA 0.000 54.767 54.840 -0.122 0.000 0.813 334 L CB 0.000 41.970 42.059 -0.149 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502