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 3msu_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMEVMLMSK YATLKYADKN IEIELPVYSP SLGNDCIDVS SLVKHGIFTY DATA SEQUENCE DPGFMSTAAC ESKITYIDGG KGVLLHRGYP IEEWTQKSNY RTLCYALIYG DATA SEQUENCE ELPTDEQVKS FRQEIINKMP VCEHVKAAIA AMPQHTHPMS SLIAGVNVLA DATA SEQUENCE AEHIHNGQKE SQDEVAKNIV AKIATIAAMA YRHNHGKKFL EPKMEYGYAE DATA SEQUENCE NFLYMMFADD ESYKPDELHI KAMDTIFMLH ADHEQNASTS TVRLSGSTGN DATA SEQUENCE SPYAAIIAGI TALWGPAHGG ANEAVLKMLS EIGSTENIDK YIAKAKDKDD DATA SEQUENCE PFRLMGFGHR VYKNTDPRAT AMKKNCEEIL AKLGHSDNPL LTVAKKLEEI DATA SEQUENCE ALQDEFFIER KLFSNVDFYS GIILKAMGIP EDMFTAIFAL ARTSGWISQW DATA SEQUENCE IEMVNDPAQK IGRPRQLYTG ATNRNF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.490 175.510 -0.034 0.000 1.280 -1 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 -1 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 0 A N 0.898 123.699 122.820 -0.031 0.000 2.354 0 A HA 0.927 5.243 4.320 -0.007 0.000 0.321 0 A C -0.251 177.313 177.584 -0.033 0.000 1.125 0 A CA -0.595 51.421 52.037 -0.036 0.000 0.799 0 A CB 0.988 19.968 19.000 -0.034 0.000 1.293 0 A HN 0.323 nan 8.150 nan 0.000 0.452 1 M N 0.084 119.660 119.600 -0.041 0.000 2.531 1 M HA 0.736 5.212 4.480 -0.007 0.000 0.286 1 M C -1.668 174.605 176.300 -0.046 0.000 1.232 1 M CA -0.515 54.763 55.300 -0.037 0.000 0.877 1 M CB 2.306 34.885 32.600 -0.035 0.000 1.726 1 M HN 0.406 nan 8.290 nan 0.000 0.463 2 E N 2.420 122.599 120.200 -0.036 0.000 2.165 2 E HA 0.534 4.880 4.350 -0.007 0.000 0.266 2 E C -1.327 175.255 176.600 -0.030 0.000 0.889 2 E CA -0.615 55.764 56.400 -0.036 0.000 0.756 2 E CB 2.732 32.419 29.700 -0.021 0.000 1.131 2 E HN 0.627 nan 8.360 nan 0.000 0.411 3 V N 3.873 123.765 119.914 -0.037 0.000 2.398 3 V HA 0.339 4.455 4.120 -0.007 0.000 0.286 3 V C 0.048 176.138 176.094 -0.007 0.000 1.026 3 V CA -0.762 61.523 62.300 -0.025 0.000 0.868 3 V CB 1.451 33.253 31.823 -0.035 0.000 0.982 3 V HN 0.616 nan 8.190 nan 0.000 0.443 4 M N 6.447 126.049 119.600 0.003 0.000 2.238 4 M HA 0.695 5.171 4.480 -0.007 0.000 0.350 4 M C -1.182 175.130 176.300 0.021 0.000 1.138 4 M CA 0.359 55.668 55.300 0.015 0.000 1.040 4 M CB 0.721 33.328 32.600 0.013 0.000 1.639 4 M HN 0.563 nan 8.290 nan 0.000 0.451 5 L N 3.134 124.378 121.223 0.035 0.000 2.502 5 L HA 0.543 4.879 4.340 -0.007 0.000 0.253 5 L C -0.550 176.351 176.870 0.050 0.000 1.070 5 L CA -1.135 53.728 54.840 0.039 0.000 0.871 5 L CB 2.245 44.331 42.059 0.044 0.000 1.487 5 L HN 0.679 nan 8.230 nan 0.000 0.408 6 M N 0.924 120.553 119.600 0.049 0.000 2.252 6 M HA 0.068 4.544 4.480 -0.007 0.000 0.321 6 M C 0.402 176.756 176.300 0.089 0.000 1.070 6 M CA 0.153 55.489 55.300 0.061 0.000 1.143 6 M CB 0.705 33.336 32.600 0.052 0.000 1.498 6 M HN 0.659 nan 8.290 nan 0.000 0.445 7 S N 2.407 118.180 115.700 0.121 0.000 2.516 7 S HA 0.213 4.679 4.470 -0.007 0.000 0.282 7 S C -0.467 174.274 174.600 0.235 0.000 1.286 7 S CA -0.589 57.727 58.200 0.194 0.000 1.066 7 S CB 0.572 63.897 63.200 0.209 0.000 0.884 7 S HN 0.672 nan 8.310 nan 0.000 0.491 8 K N 2.893 123.408 120.400 0.193 0.000 2.502 8 K HA 0.466 4.781 4.320 -0.007 0.000 0.254 8 K C -1.638 175.012 176.600 0.084 0.000 0.947 8 K CA -0.777 55.537 56.287 0.045 0.000 0.834 8 K CB 0.873 33.386 32.500 0.023 0.000 1.112 8 K HN 0.861 nan 8.250 nan 0.000 0.427 9 Y N 0.245 120.536 120.300 -0.015 0.000 2.625 9 Y HA 0.756 5.302 4.550 -0.007 0.000 0.338 9 Y C -1.415 174.465 175.900 -0.033 0.000 1.123 9 Y CA -1.381 56.699 58.100 -0.033 0.000 1.046 9 Y CB 1.144 39.591 38.460 -0.022 0.000 1.299 9 Y HN 0.412 nan 8.280 nan 0.000 0.464 10 A N 1.136 124.022 122.820 0.110 0.000 2.340 10 A HA 0.752 5.067 4.320 -0.007 0.000 0.331 10 A C -0.376 177.318 177.584 0.182 0.000 1.140 10 A CA -0.357 51.720 52.037 0.066 0.000 0.801 10 A CB 0.703 19.706 19.000 0.006 0.000 1.234 10 A HN 1.056 nan 8.150 nan 0.000 0.469 11 T N -0.150 114.498 114.554 0.156 0.000 2.794 11 T HA 0.578 4.924 4.350 -0.007 0.000 0.280 11 T C -0.667 174.066 174.700 0.055 0.000 0.987 11 T CA -0.492 61.681 62.100 0.123 0.000 0.993 11 T CB 0.931 69.882 68.868 0.139 0.000 0.939 11 T HN 0.788 nan 8.240 nan 0.000 0.449 12 L N 2.705 123.944 121.223 0.026 0.000 2.305 12 L HA 0.615 4.951 4.340 -0.007 0.000 0.284 12 L C -0.678 176.205 176.870 0.022 0.000 1.013 12 L CA -0.428 54.423 54.840 0.018 0.000 0.819 12 L CB 1.226 43.286 42.059 0.002 0.000 1.227 12 L HN 0.723 nan 8.230 nan 0.000 0.417 13 K N 5.221 125.649 120.400 0.047 0.000 2.323 13 K HA 0.393 4.708 4.320 -0.007 0.000 0.259 13 K C -1.829 174.858 176.600 0.144 0.000 0.947 13 K CA -0.721 55.604 56.287 0.064 0.000 0.819 13 K CB 2.059 34.588 32.500 0.048 0.000 1.109 13 K HN 0.452 nan 8.250 nan 0.000 0.429 14 Y N 2.165 122.452 120.300 -0.021 0.000 2.488 14 Y HA 0.324 4.870 4.550 -0.006 0.000 0.330 14 Y C 0.461 176.353 175.900 -0.013 0.000 1.013 14 Y CA -1.272 56.819 58.100 -0.015 0.000 1.304 14 Y CB 0.612 39.062 38.460 -0.016 0.000 1.098 14 Y HN 0.746 nan 8.280 nan 0.000 0.498 15 A N 3.064 125.867 122.820 -0.028 0.000 1.940 15 A HA -0.164 4.152 4.320 -0.007 0.000 0.219 15 A C 1.688 179.085 177.584 -0.313 0.000 1.176 15 A CA 2.190 54.147 52.037 -0.134 0.000 0.631 15 A CB -0.222 18.753 19.000 -0.042 0.000 0.814 15 A HN 0.719 nan 8.150 nan 0.000 0.446 16 D N -0.563 119.508 120.400 -0.549 0.000 2.310 16 D HA -0.034 4.601 4.640 -0.007 0.000 0.212 16 D C 1.041 177.014 176.300 -0.544 0.000 0.965 16 D CA 0.854 54.556 54.000 -0.496 0.000 0.879 16 D CB 0.089 40.673 40.800 -0.361 0.000 0.921 16 D HN 0.258 nan 8.370 nan 0.000 0.510 17 K N 0.310 120.257 120.400 -0.756 0.000 2.478 17 K HA 0.125 4.441 4.320 -0.007 0.000 0.205 17 K C -0.315 176.159 176.600 -0.209 0.000 1.033 17 K CA -0.384 55.675 56.287 -0.381 0.000 1.091 17 K CB 0.179 32.510 32.500 -0.281 0.000 0.844 17 K HN -0.045 nan 8.250 nan 0.000 0.507 18 N N 1.093 119.671 118.700 -0.202 0.000 2.714 18 N HA -0.211 4.525 4.740 -0.007 0.000 0.252 18 N C -0.823 174.654 175.510 -0.054 0.000 1.014 18 N CA 0.556 53.545 53.050 -0.101 0.000 0.735 18 N CB -1.516 36.931 38.487 -0.066 0.000 0.924 18 N HN 0.339 nan 8.380 nan 0.000 0.540 19 I N 0.206 120.742 120.570 -0.057 0.000 2.336 19 I HA 0.269 4.435 4.170 -0.007 0.000 0.292 19 I C 0.331 176.435 176.117 -0.021 0.000 0.991 19 I CA -0.331 60.956 61.300 -0.021 0.000 1.227 19 I CB 1.607 39.619 38.000 0.019 0.000 1.366 19 I HN 0.141 nan 8.210 nan 0.000 0.466 20 E N 8.545 128.717 120.200 -0.046 0.000 2.528 20 E HA 0.422 4.768 4.350 -0.007 0.000 0.277 20 E C -1.474 175.081 176.600 -0.074 0.000 0.980 20 E CA -0.408 55.969 56.400 -0.039 0.000 0.796 20 E CB 1.234 30.922 29.700 -0.020 0.000 1.427 20 E HN 0.612 nan 8.360 nan 0.000 0.394 21 I N 0.041 120.551 120.570 -0.099 0.000 2.730 21 I HA 0.585 4.751 4.170 -0.007 0.000 0.298 21 I C -0.605 175.465 176.117 -0.079 0.000 1.089 21 I CA -1.030 60.190 61.300 -0.133 0.000 1.041 21 I CB 2.187 40.020 38.000 -0.278 0.000 1.235 21 I HN 0.243 nan 8.210 nan 0.000 0.423 22 E N 5.494 125.638 120.200 -0.094 0.000 2.200 22 E HA 0.528 4.874 4.350 -0.007 0.000 0.283 22 E C -1.224 175.366 176.600 -0.016 0.000 1.015 22 E CA -0.625 55.729 56.400 -0.077 0.000 0.819 22 E CB 2.153 31.655 29.700 -0.329 0.000 1.081 22 E HN 0.469 nan 8.360 nan 0.000 0.397 23 L N 5.327 126.578 121.223 0.047 0.000 2.296 23 L HA 0.407 4.742 4.340 -0.007 0.000 0.286 23 L C -2.299 174.581 176.870 0.016 0.000 1.023 23 L CA -2.556 52.291 54.840 0.012 0.000 0.812 23 L CB 1.212 43.265 42.059 -0.011 0.000 1.223 23 L HN 0.234 nan 8.230 nan 0.000 0.421 24 P HA 0.024 nan 4.420 nan 0.000 0.265 24 P C -0.738 176.362 177.300 -0.333 0.000 1.193 24 P CA -0.030 63.013 63.100 -0.094 0.000 0.765 24 P CB 0.730 32.390 31.700 -0.068 0.000 0.823 25 V N 5.257 125.038 119.914 -0.223 0.000 2.435 25 V HA 0.280 4.396 4.120 -0.007 0.000 0.290 25 V C -0.454 175.549 176.094 -0.153 0.000 1.030 25 V CA -0.441 61.703 62.300 -0.261 0.000 0.881 25 V CB 0.559 32.322 31.823 -0.100 0.000 0.983 25 V HN 0.340 nan 8.190 nan 0.000 0.445 26 Y N 1.607 121.919 120.300 0.021 0.000 2.330 26 Y HA 0.516 5.062 4.550 -0.007 0.000 0.336 26 Y C 0.714 176.618 175.900 0.007 0.000 1.036 26 Y CA -1.305 56.803 58.100 0.014 0.000 1.125 26 Y CB 1.601 40.070 38.460 0.014 0.000 1.194 26 Y HN 0.518 nan 8.280 nan 0.000 0.469 27 S N 6.021 121.819 115.700 0.163 0.000 2.475 27 S HA 0.454 4.920 4.470 -0.007 0.000 0.281 27 S C -2.104 172.532 174.600 0.061 0.000 1.198 27 S CA -1.076 57.172 58.200 0.080 0.000 1.063 27 S CB 0.522 63.749 63.200 0.044 0.000 0.972 27 S HN 0.433 nan 8.310 nan 0.000 0.486 28 P HA 0.242 nan 4.420 nan 0.000 0.276 28 P C 0.735 178.014 177.300 -0.035 0.000 1.261 28 P CA -0.539 62.569 63.100 0.013 0.000 0.800 28 P CB 0.609 32.324 31.700 0.025 0.000 1.066 29 S N -0.120 115.539 115.700 -0.070 0.000 2.402 29 S HA -0.005 4.460 4.470 -0.007 0.000 0.229 29 S C 0.831 175.324 174.600 -0.178 0.000 1.021 29 S CA 0.579 58.715 58.200 -0.107 0.000 0.974 29 S CB -0.541 62.595 63.200 -0.107 0.000 0.800 29 S HN 0.399 nan 8.310 nan 0.000 0.484 30 L N -0.298 120.763 121.223 -0.271 0.000 2.465 30 L HA 0.685 5.021 4.340 -0.007 0.000 0.257 30 L C 0.396 177.146 176.870 -0.200 0.000 0.988 30 L CA -0.199 54.406 54.840 -0.392 0.000 0.827 30 L CB 1.981 43.430 42.059 -1.017 0.000 1.397 30 L HN 0.436 nan 8.230 nan 0.000 0.410 31 G N 1.205 110.018 108.800 0.021 0.000 2.526 31 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.250 31 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.250 31 G C -1.205 173.759 174.900 0.107 0.000 1.289 31 G CA -0.883 44.345 45.100 0.214 0.000 0.947 31 G HN 0.539 nan 8.290 nan 0.000 0.517 32 N N 1.597 120.359 118.700 0.103 0.000 2.513 32 N HA 0.388 5.123 4.740 -0.007 0.000 0.268 32 N C -0.035 175.506 175.510 0.052 0.000 1.180 32 N CA -0.238 52.849 53.050 0.061 0.000 0.948 32 N CB 0.480 38.997 38.487 0.050 0.000 1.083 32 N HN 0.523 nan 8.380 nan 0.000 0.455 33 D N 0.657 121.077 120.400 0.034 0.000 2.449 33 D HA 0.031 4.667 4.640 -0.007 0.000 0.236 33 D C -0.155 176.158 176.300 0.021 0.000 1.149 33 D CA 0.386 54.403 54.000 0.028 0.000 0.878 33 D CB 0.424 41.228 40.800 0.006 0.000 1.198 33 D HN 0.322 nan 8.370 nan 0.000 0.446 34 C N 2.558 121.870 119.300 0.021 0.000 2.408 34 C HA 0.507 4.962 4.460 -0.007 0.000 0.321 34 C C 0.395 175.323 174.990 -0.102 0.000 1.245 34 C CA -0.814 58.203 59.018 -0.002 0.000 1.523 34 C CB 0.262 28.035 27.740 0.056 0.000 2.178 34 C HN 0.420 nan 8.230 nan 0.000 0.488 35 I N 2.738 123.253 120.570 -0.093 0.000 2.315 35 I HA 0.163 4.329 4.170 -0.007 0.000 0.291 35 I C 0.052 176.083 176.117 -0.144 0.000 1.006 35 I CA 0.179 61.393 61.300 -0.143 0.000 1.265 35 I CB 0.669 38.627 38.000 -0.071 0.000 1.387 35 I HN 0.602 nan 8.210 nan 0.000 0.475 36 D N 6.686 126.929 120.400 -0.261 0.000 2.346 36 D HA 0.070 4.706 4.640 -0.007 0.000 0.260 36 D C 0.683 176.959 176.300 -0.040 0.000 1.252 36 D CA -0.071 53.840 54.000 -0.148 0.000 0.895 36 D CB 1.346 42.014 40.800 -0.220 0.000 1.097 36 D HN 0.368 nan 8.370 nan 0.000 0.489 37 V N 1.259 121.182 119.914 0.015 0.000 3.376 37 V HA 0.131 4.247 4.120 -0.007 0.000 0.313 37 V C 1.632 177.776 176.094 0.084 0.000 1.393 37 V CA -0.138 62.191 62.300 0.047 0.000 1.125 37 V CB -0.037 31.821 31.823 0.059 0.000 1.037 37 V HN 0.318 nan 8.190 nan 0.000 0.440 38 S N 2.386 118.136 115.700 0.083 0.000 2.400 38 S HA -0.188 4.277 4.470 -0.007 0.000 0.232 38 S C 2.124 176.795 174.600 0.117 0.000 1.025 38 S CA 1.998 60.257 58.200 0.098 0.000 0.993 38 S CB -0.335 62.921 63.200 0.093 0.000 0.808 38 S HN 0.994 nan 8.310 nan 0.000 0.478 39 S N 1.026 116.798 115.700 0.120 0.000 2.522 39 S HA 0.081 4.547 4.470 -0.007 0.000 0.227 39 S C 1.596 176.332 174.600 0.227 0.000 0.986 39 S CA 0.213 58.508 58.200 0.159 0.000 0.929 39 S CB -0.360 62.936 63.200 0.161 0.000 0.769 39 S HN 0.210 nan 8.310 nan 0.000 0.529 40 L N 1.578 122.913 121.223 0.187 0.000 2.042 40 L HA -0.007 4.328 4.340 -0.007 0.000 0.210 40 L C 2.770 179.764 176.870 0.207 0.000 1.076 40 L CA 1.459 56.417 54.840 0.197 0.000 0.749 40 L CB -1.063 41.098 42.059 0.169 0.000 0.893 40 L HN 0.382 nan 8.230 nan 0.000 0.432 41 V N -0.505 119.545 119.914 0.227 0.000 2.469 41 V HA -0.332 3.784 4.120 -0.007 0.000 0.251 41 V C 2.445 178.595 176.094 0.092 0.000 1.064 41 V CA 1.795 64.218 62.300 0.204 0.000 1.066 41 V CB -0.364 31.659 31.823 0.333 0.000 0.667 41 V HN 0.524 nan 8.190 nan 0.000 0.461 42 K N -1.110 119.342 120.400 0.086 0.000 2.280 42 K HA -0.108 4.208 4.320 -0.007 0.000 0.202 42 K C 1.649 178.143 176.600 -0.177 0.000 1.047 42 K CA 1.381 57.640 56.287 -0.046 0.000 0.942 42 K CB -0.219 32.232 32.500 -0.082 0.000 0.739 42 K HN 0.665 nan 8.250 nan 0.000 0.457 43 H N -0.928 118.144 119.070 0.003 0.000 2.549 43 H HA 0.115 4.666 4.556 -0.007 0.000 0.279 43 H C 0.882 176.187 175.328 -0.038 0.000 1.018 43 H CA 0.608 56.650 56.048 -0.010 0.000 1.175 43 H CB 1.042 30.809 29.762 0.009 0.000 1.485 43 H HN 0.411 nan 8.280 nan 0.000 0.543 44 G N 2.010 110.809 108.800 -0.001 0.000 2.137 44 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.237 44 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.237 44 G C 0.277 175.066 174.900 -0.186 0.000 1.002 44 G CA 0.559 45.593 45.100 -0.110 0.000 0.702 44 G HN 0.528 nan 8.290 nan 0.000 0.515 45 I N -3.629 116.848 120.570 -0.157 0.000 2.934 45 I HA 0.947 5.113 4.170 -0.007 0.000 0.306 45 I C -0.525 175.484 176.117 -0.180 0.000 1.110 45 I CA -1.802 59.392 61.300 -0.177 0.000 1.019 45 I CB 1.680 39.699 38.000 0.031 0.000 1.227 45 I HN -0.174 nan 8.210 nan 0.000 0.434 46 F N 0.461 120.455 119.950 0.073 0.000 2.618 46 F HA 0.682 5.205 4.527 -0.006 0.000 0.332 46 F C 0.711 176.550 175.800 0.065 0.000 1.061 46 F CA -0.930 57.115 58.000 0.074 0.000 0.974 46 F CB 1.952 41.004 39.000 0.086 0.000 1.310 46 F HN 0.686 nan 8.300 nan 0.000 0.491 47 T N -1.792 112.937 114.554 0.292 0.000 2.874 47 T HA 0.488 4.834 4.350 -0.007 0.000 0.281 47 T C -1.408 173.435 174.700 0.239 0.000 0.994 47 T CA -0.357 61.857 62.100 0.189 0.000 1.015 47 T CB 1.269 70.210 68.868 0.122 0.000 1.028 47 T HN 0.481 nan 8.240 nan 0.000 0.523 48 Y N 0.700 121.019 120.300 0.032 0.000 2.338 48 Y HA 0.524 5.071 4.550 -0.006 0.000 0.333 48 Y C -1.222 174.657 175.900 -0.035 0.000 0.968 48 Y CA -1.343 56.756 58.100 -0.002 0.000 1.123 48 Y CB 1.707 40.165 38.460 -0.004 0.000 1.165 48 Y HN 0.837 nan 8.280 nan 0.000 0.452 49 D N 8.107 128.231 120.400 -0.460 0.000 2.823 49 D HA 0.309 4.945 4.640 -0.007 0.000 0.255 49 D C -2.994 172.951 176.300 -0.593 0.000 1.257 49 D CA -1.580 52.174 54.000 -0.410 0.000 0.803 49 D CB 1.074 41.777 40.800 -0.162 0.000 1.384 49 D HN 0.219 nan 8.370 nan 0.000 0.541 50 P HA 0.283 nan 4.420 nan 0.000 0.264 50 P C 1.049 178.083 177.300 -0.444 0.000 1.193 50 P CA 0.539 63.281 63.100 -0.596 0.000 0.763 50 P CB 0.888 32.305 31.700 -0.471 0.000 0.810 51 G N 2.871 111.366 108.800 -0.508 0.000 2.184 51 G HA2 -0.348 3.608 3.960 -0.007 0.000 0.264 51 G HA3 -0.348 3.608 3.960 -0.007 0.000 0.264 51 G C 0.494 175.324 174.900 -0.116 0.000 0.975 51 G CA -0.016 44.919 45.100 -0.274 0.000 0.642 51 G HN 0.424 nan 8.290 nan 0.000 0.536 52 F N -1.894 117.998 119.950 -0.097 0.000 3.084 52 F HA -0.280 4.242 4.527 -0.009 0.000 0.286 52 F C 2.111 177.877 175.800 -0.056 0.000 0.855 52 F CA 1.315 59.271 58.000 -0.074 0.000 1.091 52 F CB -2.060 36.907 39.000 -0.056 0.000 1.177 52 F HN 0.335 nan 8.300 nan 0.000 0.542 53 M N -1.787 117.840 119.600 0.044 0.000 2.374 53 M HA -0.093 4.383 4.480 -0.007 0.000 0.264 53 M C 1.597 177.915 176.300 0.031 0.000 1.067 53 M CA 1.584 56.901 55.300 0.030 0.000 1.103 53 M CB -0.367 32.226 32.600 -0.013 0.000 1.402 53 M HN 0.224 nan 8.290 nan 0.000 0.444 54 S N -0.343 115.375 115.700 0.032 0.000 2.650 54 S HA 0.126 4.591 4.470 -0.007 0.000 0.240 54 S C 0.208 174.838 174.600 0.050 0.000 1.007 54 S CA -0.158 58.060 58.200 0.031 0.000 0.984 54 S CB 0.539 63.747 63.200 0.014 0.000 0.910 54 S HN 0.272 nan 8.310 nan 0.000 0.509 55 T N 2.772 117.377 114.554 0.084 0.000 2.791 55 T HA 0.559 4.905 4.350 -0.007 0.000 0.288 55 T C -0.183 174.554 174.700 0.061 0.000 0.999 55 T CA -0.396 61.759 62.100 0.093 0.000 0.952 55 T CB 1.430 70.405 68.868 0.177 0.000 0.938 55 T HN 0.199 nan 8.240 nan 0.000 0.444 56 A N 2.433 125.278 122.820 0.043 0.000 2.347 56 A HA 0.628 4.944 4.320 -0.007 0.000 0.287 56 A C 1.381 178.967 177.584 0.004 0.000 1.199 56 A CA -0.414 51.640 52.037 0.028 0.000 0.851 56 A CB -0.002 19.026 19.000 0.046 0.000 1.118 56 A HN 1.003 nan 8.150 nan 0.000 0.525 57 A N 2.010 124.807 122.820 -0.039 0.000 2.132 57 A HA 0.359 4.675 4.320 -0.007 0.000 0.213 57 A C 1.019 178.571 177.584 -0.052 0.000 1.154 57 A CA 1.192 53.175 52.037 -0.089 0.000 0.753 57 A CB -0.779 18.108 19.000 -0.188 0.000 0.826 57 A HN 1.867 nan 8.150 nan 0.000 0.469 58 C N -2.813 116.475 119.300 -0.021 0.000 3.312 58 C HA 0.666 5.122 4.460 -0.007 0.000 0.332 58 C C -0.636 174.361 174.990 0.012 0.000 1.340 58 C CA -1.093 57.918 59.018 -0.011 0.000 1.265 58 C CB 0.760 28.485 27.740 -0.025 0.000 1.563 58 C HN 0.474 nan 8.230 nan 0.000 0.471 59 E N 1.191 121.395 120.200 0.007 0.000 2.331 59 E HA 0.586 4.932 4.350 -0.007 0.000 0.272 59 E C -0.437 176.170 176.600 0.011 0.000 1.036 59 E CA 0.192 56.599 56.400 0.012 0.000 0.864 59 E CB 1.113 30.808 29.700 -0.009 0.000 1.035 59 E HN 0.851 nan 8.360 nan 0.000 0.408 60 S N 2.557 118.273 115.700 0.027 0.000 2.556 60 S HA 0.358 4.824 4.470 -0.007 0.000 0.271 60 S C -0.604 174.023 174.600 0.046 0.000 1.135 60 S CA -0.710 57.510 58.200 0.035 0.000 0.858 60 S CB 1.255 64.485 63.200 0.051 0.000 1.114 60 S HN 0.573 nan 8.310 nan 0.000 0.468 61 K N 2.653 123.081 120.400 0.046 0.000 2.413 61 K HA 0.406 4.721 4.320 -0.007 0.000 0.204 61 K C 0.828 177.481 176.600 0.088 0.000 1.041 61 K CA 0.054 56.374 56.287 0.054 0.000 1.082 61 K CB 0.294 32.815 32.500 0.034 0.000 0.871 61 K HN 0.513 nan 8.250 nan 0.000 0.535 62 I N 0.188 120.818 120.570 0.102 0.000 2.368 62 I HA -0.038 4.127 4.170 -0.007 0.000 0.238 62 I C 0.522 176.760 176.117 0.202 0.000 1.076 62 I CA 0.916 62.294 61.300 0.131 0.000 1.397 62 I CB 0.407 38.468 38.000 0.102 0.000 1.141 62 I HN -0.097 nan 8.210 nan 0.000 0.430 63 T N -0.005 114.672 114.554 0.205 0.000 2.876 63 T HA 0.407 4.753 4.350 -0.007 0.000 0.289 63 T C -1.626 173.195 174.700 0.202 0.000 1.014 63 T CA -0.253 61.994 62.100 0.245 0.000 0.986 63 T CB 2.065 71.105 68.868 0.288 0.000 1.021 63 T HN 0.015 nan 8.240 nan 0.000 0.458 64 Y N 2.773 123.098 120.300 0.041 0.000 2.391 64 Y HA 0.711 5.258 4.550 -0.005 0.000 0.341 64 Y C -1.487 174.408 175.900 -0.008 0.000 0.965 64 Y CA -1.380 56.727 58.100 0.011 0.000 1.067 64 Y CB 0.838 39.306 38.460 0.013 0.000 1.199 64 Y HN 0.577 nan 8.280 nan 0.000 0.450 65 I N 5.762 125.807 120.570 -0.875 0.000 2.433 65 I HA 0.282 4.448 4.170 -0.007 0.000 0.292 65 I C -1.117 174.445 176.117 -0.926 0.000 1.001 65 I CA -0.688 60.199 61.300 -0.688 0.000 1.119 65 I CB 1.715 39.422 38.000 -0.487 0.000 1.289 65 I HN 0.544 nan 8.210 nan 0.000 0.438 66 D N 4.813 124.924 120.400 -0.482 0.000 2.446 66 D HA 0.263 4.899 4.640 -0.007 0.000 0.251 66 D C 0.979 177.234 176.300 -0.075 0.000 1.137 66 D CA -0.392 53.481 54.000 -0.211 0.000 0.890 66 D CB 1.829 42.651 40.800 0.037 0.000 1.071 66 D HN 0.695 nan 8.370 nan 0.000 0.528 67 G N 2.561 111.274 108.800 -0.145 0.000 2.440 67 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.218 67 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.218 67 G C 1.370 176.307 174.900 0.062 0.000 1.154 67 G CA 0.963 46.006 45.100 -0.095 0.000 0.767 67 G HN 0.558 nan 8.290 nan 0.000 0.552 68 G N 0.416 109.239 108.800 0.038 0.000 2.450 68 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.220 68 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.220 68 G C 1.727 176.663 174.900 0.060 0.000 1.130 68 G CA 1.035 46.168 45.100 0.056 0.000 0.760 68 G HN 0.516 nan 8.290 nan 0.000 0.557 69 K N -0.287 120.151 120.400 0.064 0.000 2.374 69 K HA 0.288 4.604 4.320 -0.007 0.000 0.196 69 K C 1.303 177.935 176.600 0.054 0.000 1.023 69 K CA 0.333 56.653 56.287 0.056 0.000 1.103 69 K CB 0.610 33.149 32.500 0.065 0.000 0.848 69 K HN 0.285 nan 8.250 nan 0.000 0.528 70 G N 1.843 110.702 108.800 0.099 0.000 2.225 70 G HA2 -0.216 3.739 3.960 -0.007 0.000 0.264 70 G HA3 -0.216 3.739 3.960 -0.007 0.000 0.264 70 G C -0.242 174.690 174.900 0.052 0.000 1.060 70 G CA -0.140 45.004 45.100 0.074 0.000 0.833 70 G HN 0.124 nan 8.290 nan 0.000 0.498 71 V N 0.701 120.694 119.914 0.131 0.000 2.370 71 V HA 0.718 4.834 4.120 -0.007 0.000 0.283 71 V C 0.024 176.192 176.094 0.123 0.000 1.023 71 V CA -0.771 61.589 62.300 0.100 0.000 0.857 71 V CB 1.647 33.545 31.823 0.124 0.000 0.985 71 V HN 0.560 nan 8.190 nan 0.000 0.443 72 L N 7.572 128.838 121.223 0.073 0.000 2.372 72 L HA 0.662 4.998 4.340 -0.007 0.000 0.274 72 L C -1.057 175.796 176.870 -0.028 0.000 0.988 72 L CA 0.071 54.931 54.840 0.033 0.000 0.833 72 L CB 1.405 43.492 42.059 0.047 0.000 1.236 72 L HN 0.511 nan 8.230 nan 0.000 0.410 73 L N 4.735 125.948 121.223 -0.017 0.000 2.346 73 L HA 0.590 4.926 4.340 -0.007 0.000 0.274 73 L C -0.831 176.015 176.870 -0.040 0.000 1.007 73 L CA -0.866 54.006 54.840 0.053 0.000 0.818 73 L CB 1.750 43.914 42.059 0.175 0.000 1.284 73 L HN 0.520 nan 8.230 nan 0.000 0.424 74 H N 4.467 123.778 119.070 0.401 0.000 2.646 74 H HA 0.368 4.919 4.556 -0.008 0.000 0.328 74 H C -0.225 175.405 175.328 0.504 0.000 0.998 74 H CA -0.694 55.541 56.048 0.311 0.000 1.225 74 H CB 1.628 31.382 29.762 -0.013 0.000 1.457 74 H HN 0.454 nan 8.280 nan 0.000 0.505 75 R N 1.896 122.653 120.500 0.428 0.000 3.516 75 R HA -0.215 4.121 4.340 -0.007 0.000 0.271 75 R C 1.117 177.545 176.300 0.213 0.000 1.098 75 R CA 0.893 57.205 56.100 0.353 0.000 0.732 75 R CB -2.292 28.291 30.300 0.471 0.000 1.152 75 R HN 1.203 nan 8.270 nan 0.000 0.455 76 G N -1.974 106.900 108.800 0.124 0.000 2.284 76 G HA2 -0.384 3.572 3.960 -0.007 0.000 0.247 76 G HA3 -0.384 3.572 3.960 -0.007 0.000 0.247 76 G C -0.076 174.726 174.900 -0.163 0.000 1.012 76 G CA 0.421 45.457 45.100 -0.106 0.000 0.618 76 G HN 0.370 nan 8.290 nan 0.000 0.521 77 Y N 2.603 123.014 120.300 0.185 0.000 2.320 77 Y HA 0.533 5.079 4.550 -0.008 0.000 0.334 77 Y C -1.707 174.286 175.900 0.155 0.000 1.055 77 Y CA -2.316 55.807 58.100 0.037 0.000 1.143 77 Y CB 1.373 39.645 38.460 -0.314 0.000 1.193 77 Y HN 0.001 nan 8.280 nan 0.000 0.477 78 P HA 0.031 nan 4.420 nan 0.000 0.274 78 P C 0.782 178.241 177.300 0.266 0.000 1.237 78 P CA -0.249 62.951 63.100 0.168 0.000 0.793 78 P CB 1.379 33.124 31.700 0.076 0.000 0.977 79 I N 1.690 122.385 120.570 0.209 0.000 2.361 79 I HA -0.260 3.906 4.170 -0.007 0.000 0.251 79 I C 1.724 177.959 176.117 0.198 0.000 1.133 79 I CA 1.795 63.251 61.300 0.261 0.000 1.413 79 I CB -0.746 37.304 38.000 0.084 0.000 1.073 79 I HN 0.279 nan 8.210 nan 0.000 0.424 80 E N 0.340 120.591 120.200 0.086 0.000 2.077 80 E HA -0.208 4.138 4.350 -0.007 0.000 0.193 80 E C 2.112 178.738 176.600 0.043 0.000 0.989 80 E CA 1.375 57.798 56.400 0.039 0.000 0.800 80 E CB -0.356 29.341 29.700 -0.004 0.000 0.746 80 E HN 0.486 nan 8.360 nan 0.000 0.452 81 E N -0.200 120.014 120.200 0.024 0.000 2.072 81 E HA -0.160 4.186 4.350 -0.007 0.000 0.191 81 E C 1.944 178.494 176.600 -0.084 0.000 0.985 81 E CA 0.905 57.261 56.400 -0.073 0.000 0.801 81 E CB -0.341 29.270 29.700 -0.149 0.000 0.750 81 E HN 0.421 nan 8.360 nan 0.000 0.452 82 W N 1.138 122.464 121.300 0.045 0.000 2.335 82 W HA -0.204 4.454 4.660 -0.003 0.000 0.311 82 W C 2.764 179.304 176.519 0.034 0.000 1.213 82 W CA 2.032 59.405 57.345 0.047 0.000 1.274 82 W CB -0.642 28.888 29.460 0.117 0.000 1.148 82 W HN 0.160 nan 8.180 nan 0.000 0.498 83 T N -2.812 111.900 114.554 0.265 0.000 2.985 83 T HA -0.107 4.238 4.350 -0.007 0.000 0.266 83 T C 1.606 176.353 174.700 0.078 0.000 1.076 83 T CA 0.887 63.077 62.100 0.150 0.000 1.135 83 T CB -0.207 68.713 68.868 0.087 0.000 0.890 83 T HN 0.024 nan 8.240 nan 0.000 0.480 84 Q N 1.124 120.953 119.800 0.048 0.000 2.163 84 Q HA 0.185 4.521 4.340 -0.007 0.000 0.198 84 Q C 1.724 177.724 176.000 -0.000 0.000 0.954 84 Q CA 1.049 56.858 55.803 0.010 0.000 0.851 84 Q CB 0.129 28.860 28.738 -0.010 0.000 0.928 84 Q HN 0.596 nan 8.270 nan 0.000 0.459 85 K N -1.039 119.353 120.400 -0.013 0.000 2.402 85 K HA 0.221 4.536 4.320 -0.007 0.000 0.204 85 K C 0.673 177.248 176.600 -0.041 0.000 1.056 85 K CA -0.060 56.198 56.287 -0.048 0.000 1.069 85 K CB 1.337 33.775 32.500 -0.104 0.000 0.888 85 K HN -0.116 nan 8.250 nan 0.000 0.546 86 S N 0.359 116.077 115.700 0.029 0.000 3.359 86 S HA 0.425 4.891 4.470 -0.007 0.000 0.323 86 S C -1.793 172.912 174.600 0.174 0.000 1.143 86 S CA -0.581 57.672 58.200 0.088 0.000 0.989 86 S CB 0.807 64.067 63.200 0.101 0.000 1.375 86 S HN 0.353 nan 8.310 nan 0.000 0.728 87 N N -0.945 117.909 118.700 0.258 0.000 3.046 87 N HA 0.246 4.982 4.740 -0.007 0.000 0.243 87 N C -0.457 175.217 175.510 0.274 0.000 1.452 87 N CA -0.661 52.530 53.050 0.234 0.000 0.882 87 N CB -0.155 38.434 38.487 0.170 0.000 1.425 87 N HN 0.444 nan 8.380 nan 0.000 0.517 88 Y N 0.875 121.258 120.300 0.138 0.000 2.224 88 Y HA -0.056 4.493 4.550 -0.000 0.000 0.289 88 Y C 2.316 178.273 175.900 0.094 0.000 1.146 88 Y CA 2.250 60.415 58.100 0.107 0.000 1.182 88 Y CB -0.051 38.521 38.460 0.186 0.000 0.983 88 Y HN 0.681 nan 8.280 nan 0.000 0.524 89 R N -1.509 119.034 120.500 0.073 0.000 2.091 89 R HA -0.128 4.208 4.340 -0.007 0.000 0.238 89 R C 1.834 178.181 176.300 0.079 0.000 1.136 89 R CA 1.962 58.103 56.100 0.069 0.000 0.959 89 R CB -1.404 29.009 30.300 0.189 0.000 0.856 89 R HN 0.187 nan 8.270 nan 0.000 0.437 90 T N 1.947 116.557 114.554 0.094 0.000 2.777 90 T HA -0.070 4.275 4.350 -0.007 0.000 0.266 90 T C 1.775 176.549 174.700 0.122 0.000 1.040 90 T CA 1.139 63.308 62.100 0.116 0.000 1.141 90 T CB -0.199 68.784 68.868 0.193 0.000 0.868 90 T HN 0.132 nan 8.240 nan 0.000 0.444 91 L N 1.051 122.246 121.223 -0.046 0.000 2.017 91 L HA -0.054 4.282 4.340 -0.007 0.000 0.208 91 L C 2.488 179.126 176.870 -0.386 0.000 1.073 91 L CA 1.538 56.043 54.840 -0.557 0.000 0.745 91 L CB -1.041 40.596 42.059 -0.703 0.000 0.894 91 L HN 0.294 nan 8.230 nan 0.000 0.432 92 C N -1.249 117.822 119.300 -0.382 0.000 2.413 92 C HA -0.232 4.223 4.460 -0.007 0.000 0.276 92 C C 2.601 177.484 174.990 -0.179 0.000 1.236 92 C CA 1.144 59.983 59.018 -0.299 0.000 1.735 92 C CB -1.230 26.333 27.740 -0.296 0.000 2.031 92 C HN 0.708 nan 8.230 nan 0.000 0.474 93 Y N 1.784 121.824 120.300 -0.432 0.000 2.128 93 Y HA -0.176 4.369 4.550 -0.008 0.000 0.284 93 Y C 2.501 178.300 175.900 -0.168 0.000 1.154 93 Y CA 1.845 59.573 58.100 -0.619 0.000 1.149 93 Y CB -0.445 37.550 38.460 -0.775 0.000 0.976 93 Y HN 0.242 nan 8.280 nan 0.000 0.505 94 A N 0.108 123.024 122.820 0.160 0.000 1.933 94 A HA -0.156 4.160 4.320 -0.007 0.000 0.218 94 A C 2.227 179.844 177.584 0.054 0.000 1.175 94 A CA 1.756 53.918 52.037 0.207 0.000 0.628 94 A CB -1.069 18.146 19.000 0.359 0.000 0.814 94 A HN 0.570 nan 8.150 nan 0.000 0.444 95 L N -0.830 120.347 121.223 -0.077 0.000 2.056 95 L HA -0.150 4.185 4.340 -0.007 0.000 0.207 95 L C 2.460 179.259 176.870 -0.119 0.000 1.078 95 L CA 1.210 55.990 54.840 -0.099 0.000 0.749 95 L CB -0.434 41.522 42.059 -0.172 0.000 0.901 95 L HN 0.375 nan 8.230 nan 0.000 0.433 96 I N -1.830 118.609 120.570 -0.219 0.000 2.233 96 I HA -0.266 3.899 4.170 -0.007 0.000 0.243 96 I C 1.953 177.820 176.117 -0.418 0.000 1.093 96 I CA 1.406 62.486 61.300 -0.367 0.000 1.380 96 I CB -0.089 37.577 38.000 -0.557 0.000 1.067 96 I HN 0.135 nan 8.210 nan 0.000 0.413 97 Y N 0.149 120.296 120.300 -0.256 0.000 2.497 97 Y HA 0.265 4.812 4.550 -0.006 0.000 0.265 97 Y C 1.888 177.736 175.900 -0.086 0.000 1.111 97 Y CA 0.449 58.404 58.100 -0.241 0.000 1.288 97 Y CB 0.207 38.359 38.460 -0.514 0.000 1.082 97 Y HN 0.256 nan 8.280 nan 0.000 0.536 98 G N 0.361 109.225 108.800 0.107 0.000 2.176 98 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.253 98 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.253 98 G C 0.030 175.036 174.900 0.175 0.000 0.979 98 G CA 0.350 45.524 45.100 0.124 0.000 0.641 98 G HN 0.427 nan 8.290 nan 0.000 0.530 99 E N -0.450 119.887 120.200 0.228 0.000 2.433 99 E HA 0.682 5.028 4.350 -0.007 0.000 0.278 99 E C -0.419 176.358 176.600 0.295 0.000 0.976 99 E CA -1.333 55.210 56.400 0.239 0.000 0.793 99 E CB 1.206 31.012 29.700 0.176 0.000 1.311 99 E HN 0.183 nan 8.360 nan 0.000 0.460 100 L N 1.615 122.953 121.223 0.191 0.000 2.397 100 L HA 0.344 4.679 4.340 -0.007 0.000 0.271 100 L C -1.860 174.946 176.870 -0.107 0.000 1.148 100 L CA -1.732 53.145 54.840 0.062 0.000 0.825 100 L CB 0.257 42.280 42.059 -0.059 0.000 1.117 100 L HN 0.409 nan 8.230 nan 0.000 0.456 101 P HA 0.158 nan 4.420 nan 0.000 0.281 101 P C -0.498 176.576 177.300 -0.378 0.000 1.249 101 P CA -0.501 62.129 63.100 -0.783 0.000 0.810 101 P CB 0.954 31.774 31.700 -1.466 0.000 1.008 102 T N -1.977 112.407 114.554 -0.283 0.000 2.766 102 T HA 0.022 4.368 4.350 -0.007 0.000 0.295 102 T C 1.058 175.654 174.700 -0.172 0.000 1.024 102 T CA 0.049 62.044 62.100 -0.175 0.000 1.018 102 T CB 0.119 68.915 68.868 -0.119 0.000 1.002 102 T HN 0.368 nan 8.240 nan 0.000 0.532 103 D N -0.084 120.249 120.400 -0.112 0.000 2.123 103 D HA -0.142 4.494 4.640 -0.007 0.000 0.196 103 D C 2.002 178.262 176.300 -0.067 0.000 0.992 103 D CA 1.660 55.610 54.000 -0.083 0.000 0.833 103 D CB -0.065 40.703 40.800 -0.054 0.000 0.954 103 D HN 0.771 nan 8.370 nan 0.000 0.455 104 E N -0.354 119.810 120.200 -0.060 0.000 2.051 104 E HA -0.209 4.137 4.350 -0.007 0.000 0.192 104 E C 2.344 178.923 176.600 -0.035 0.000 0.991 104 E CA 0.845 57.224 56.400 -0.035 0.000 0.799 104 E CB -0.095 29.588 29.700 -0.028 0.000 0.748 104 E HN 0.473 nan 8.360 nan 0.000 0.449 105 Q N 0.266 120.015 119.800 -0.086 0.000 2.084 105 Q HA -0.137 4.199 4.340 -0.007 0.000 0.202 105 Q C 2.337 178.289 176.000 -0.080 0.000 0.978 105 Q CA 1.157 56.902 55.803 -0.097 0.000 0.844 105 Q CB -0.074 28.523 28.738 -0.235 0.000 0.898 105 Q HN 0.142 nan 8.270 nan 0.000 0.426 106 V N 0.759 120.576 119.914 -0.161 0.000 2.548 106 V HA -0.212 3.904 4.120 -0.007 0.000 0.249 106 V C 1.784 177.940 176.094 0.104 0.000 1.055 106 V CA 1.524 63.787 62.300 -0.061 0.000 1.065 106 V CB -0.138 31.603 31.823 -0.136 0.000 0.681 106 V HN 0.274 nan 8.190 nan 0.000 0.462 107 K N -0.164 120.267 120.400 0.052 0.000 2.057 107 K HA -0.139 4.176 4.320 -0.007 0.000 0.207 107 K C 2.315 178.975 176.600 0.100 0.000 1.049 107 K CA 1.822 58.152 56.287 0.071 0.000 0.931 107 K CB -0.316 32.207 32.500 0.038 0.000 0.714 107 K HN 0.451 nan 8.250 nan 0.000 0.440 108 S N 0.929 116.693 115.700 0.107 0.000 2.355 108 S HA -0.143 4.323 4.470 -0.007 0.000 0.222 108 S C 1.658 176.367 174.600 0.182 0.000 1.031 108 S CA 1.098 59.371 58.200 0.121 0.000 0.993 108 S CB -0.376 62.889 63.200 0.109 0.000 0.859 108 S HN 0.290 nan 8.310 nan 0.000 0.453 109 F N 2.848 122.855 119.950 0.096 0.000 2.126 109 F HA -0.150 4.372 4.527 -0.008 0.000 0.299 109 F C 2.421 178.274 175.800 0.088 0.000 1.096 109 F CA 1.666 59.753 58.000 0.144 0.000 1.255 109 F CB -0.260 38.905 39.000 0.275 0.000 0.997 109 F HN 0.014 nan 8.300 nan 0.000 0.479 110 R N -0.082 120.519 120.500 0.168 0.000 2.080 110 R HA -0.259 4.077 4.340 -0.007 0.000 0.236 110 R C 2.349 178.634 176.300 -0.024 0.000 1.137 110 R CA 2.081 58.206 56.100 0.042 0.000 0.943 110 R CB -0.563 29.806 30.300 0.115 0.000 0.846 110 R HN 0.324 nan 8.270 nan 0.000 0.431 111 Q N 0.676 120.489 119.800 0.021 0.000 2.172 111 Q HA -0.119 4.217 4.340 -0.007 0.000 0.200 111 Q C 1.529 177.521 176.000 -0.015 0.000 0.964 111 Q CA 1.796 57.610 55.803 0.019 0.000 0.855 111 Q CB 0.120 28.881 28.738 0.037 0.000 0.918 111 Q HN 0.449 nan 8.270 nan 0.000 0.444 112 E N -0.312 119.863 120.200 -0.041 0.000 2.118 112 E HA -0.192 4.154 4.350 -0.007 0.000 0.195 112 E C 1.842 178.371 176.600 -0.118 0.000 0.992 112 E CA 1.389 57.752 56.400 -0.063 0.000 0.804 112 E CB -0.144 29.526 29.700 -0.051 0.000 0.741 112 E HN 0.432 nan 8.360 nan 0.000 0.458 113 I N 0.582 121.016 120.570 -0.226 0.000 2.233 113 I HA -0.225 3.941 4.170 -0.007 0.000 0.243 113 I C 2.261 178.353 176.117 -0.041 0.000 1.093 113 I CA 0.860 62.032 61.300 -0.213 0.000 1.380 113 I CB -0.144 37.611 38.000 -0.409 0.000 1.067 113 I HN 0.102 nan 8.210 nan 0.000 0.413 114 I N 1.017 121.591 120.570 0.007 0.000 2.286 114 I HA -0.300 3.866 4.170 -0.007 0.000 0.248 114 I C 1.990 178.141 176.117 0.056 0.000 1.115 114 I CA 1.183 62.534 61.300 0.084 0.000 1.392 114 I CB -0.602 37.458 38.000 0.099 0.000 1.065 114 I HN 0.290 nan 8.210 nan 0.000 0.418 115 N N 1.236 119.952 118.700 0.026 0.000 2.348 115 N HA -0.159 4.577 4.740 -0.007 0.000 0.185 115 N C 1.412 176.937 175.510 0.024 0.000 1.019 115 N CA 1.190 54.254 53.050 0.022 0.000 0.880 115 N CB -0.182 38.313 38.487 0.014 0.000 0.965 115 N HN 0.443 nan 8.380 nan 0.000 0.437 116 K N -0.240 120.172 120.400 0.020 0.000 2.404 116 K HA 0.254 4.569 4.320 -0.007 0.000 0.194 116 K C 1.515 178.141 176.600 0.043 0.000 1.023 116 K CA -0.104 56.197 56.287 0.025 0.000 1.094 116 K CB 0.224 32.730 32.500 0.010 0.000 0.841 116 K HN 0.147 nan 8.250 nan 0.000 0.523 117 M N 1.002 120.641 119.600 0.064 0.000 2.229 117 M HA -0.035 4.441 4.480 -0.007 0.000 0.264 117 M C -1.627 174.707 176.300 0.057 0.000 1.063 117 M CA 0.737 56.086 55.300 0.083 0.000 1.114 117 M CB -1.026 31.645 32.600 0.119 0.000 1.387 117 M HN -0.180 nan 8.290 nan 0.000 0.420 118 P HA 0.040 nan 4.420 nan 0.000 0.268 118 P C -0.807 176.504 177.300 0.020 0.000 1.205 118 P CA 0.121 63.243 63.100 0.036 0.000 0.771 118 P CB 0.636 32.356 31.700 0.033 0.000 0.858 119 V N 1.116 121.034 119.914 0.007 0.000 2.881 119 V HA 0.600 4.715 4.120 -0.007 0.000 0.316 119 V C 0.311 176.403 176.094 -0.003 0.000 1.070 119 V CA -1.042 61.253 62.300 -0.009 0.000 0.976 119 V CB 1.061 32.861 31.823 -0.039 0.000 1.038 119 V HN 0.811 nan 8.190 nan 0.000 0.446 120 C N 1.695 120.995 119.300 0.001 0.000 2.553 120 C HA 0.547 5.003 4.460 -0.007 0.000 0.345 120 C C 1.854 176.839 174.990 -0.008 0.000 1.369 120 C CA 0.408 59.432 59.018 0.010 0.000 2.447 120 C CB 0.624 28.391 27.740 0.045 0.000 2.358 120 C HN 1.099 nan 8.230 nan 0.000 0.676 121 E N 0.014 120.181 120.200 -0.055 0.000 2.153 121 E HA -0.166 4.180 4.350 -0.007 0.000 0.194 121 E C 1.653 178.163 176.600 -0.150 0.000 0.988 121 E CA 1.943 58.273 56.400 -0.118 0.000 0.811 121 E CB -0.565 29.009 29.700 -0.210 0.000 0.746 121 E HN 0.905 nan 8.360 nan 0.000 0.466 122 H N -1.374 117.685 119.070 -0.018 0.000 2.389 122 H HA -0.010 4.541 4.556 -0.008 0.000 0.299 122 H C 1.989 177.294 175.328 -0.038 0.000 1.081 122 H CA 1.315 57.346 56.048 -0.029 0.000 1.345 122 H CB 0.145 29.879 29.762 -0.046 0.000 1.393 122 H HN 0.021 nan 8.280 nan 0.000 0.520 123 V N 1.099 121.045 119.914 0.053 0.000 2.295 123 V HA -0.265 3.850 4.120 -0.007 0.000 0.246 123 V C 2.006 178.067 176.094 -0.056 0.000 1.049 123 V CA 1.857 64.143 62.300 -0.023 0.000 1.024 123 V CB -0.335 31.453 31.823 -0.057 0.000 0.648 123 V HN 0.420 nan 8.190 nan 0.000 0.447 124 K N 0.588 120.969 120.400 -0.031 0.000 2.032 124 K HA -0.166 4.150 4.320 -0.007 0.000 0.209 124 K C 2.295 178.981 176.600 0.144 0.000 1.048 124 K CA 1.635 57.955 56.287 0.056 0.000 0.927 124 K CB -0.485 32.138 32.500 0.205 0.000 0.712 124 K HN 0.476 nan 8.250 nan 0.000 0.441 125 A N 1.500 124.361 122.820 0.069 0.000 1.930 125 A HA -0.063 4.253 4.320 -0.007 0.000 0.217 125 A C 2.378 179.986 177.584 0.039 0.000 1.175 125 A CA 1.666 53.736 52.037 0.055 0.000 0.627 125 A CB -0.616 18.394 19.000 0.016 0.000 0.815 125 A HN 0.334 nan 8.150 nan 0.000 0.443 126 A N -0.085 122.747 122.820 0.020 0.000 1.930 126 A HA -0.042 4.274 4.320 -0.007 0.000 0.217 126 A C 2.103 179.654 177.584 -0.056 0.000 1.175 126 A CA 1.489 53.520 52.037 -0.011 0.000 0.627 126 A CB -0.510 18.478 19.000 -0.019 0.000 0.815 126 A HN 0.495 nan 8.150 nan 0.000 0.443 127 I N -0.477 120.042 120.570 -0.086 0.000 2.286 127 I HA -0.186 3.980 4.170 -0.007 0.000 0.245 127 I C 2.907 178.852 176.117 -0.288 0.000 1.104 127 I CA 0.899 62.076 61.300 -0.204 0.000 1.397 127 I CB -0.326 37.521 38.000 -0.256 0.000 1.072 127 I HN 0.329 nan 8.210 nan 0.000 0.417 128 A N 0.811 123.637 122.820 0.010 0.000 2.024 128 A HA -0.137 4.179 4.320 -0.007 0.000 0.220 128 A C 2.445 180.073 177.584 0.073 0.000 1.164 128 A CA 1.757 53.850 52.037 0.094 0.000 0.643 128 A CB -0.628 18.455 19.000 0.139 0.000 0.806 128 A HN 0.446 nan 8.150 nan 0.000 0.451 129 A N -1.056 121.773 122.820 0.014 0.000 2.066 129 A HA 0.212 4.527 4.320 -0.007 0.000 0.218 129 A C 1.265 178.864 177.584 0.025 0.000 1.157 129 A CA 0.503 52.553 52.037 0.022 0.000 0.670 129 A CB -0.340 18.667 19.000 0.012 0.000 0.804 129 A HN 0.445 nan 8.150 nan 0.000 0.453 130 M N 0.038 119.634 119.600 -0.008 0.000 2.232 130 M HA 0.210 4.686 4.480 -0.007 0.000 0.321 130 M C -2.418 173.956 176.300 0.123 0.000 1.101 130 M CA -2.476 52.839 55.300 0.025 0.000 1.181 130 M CB -0.998 31.581 32.600 -0.035 0.000 1.432 130 M HN -0.126 nan 8.290 nan 0.000 0.457 131 P HA 0.004 nan 4.420 nan 0.000 0.267 131 P C 0.457 177.677 177.300 -0.133 0.000 1.200 131 P CA 0.090 63.086 63.100 -0.174 0.000 0.772 131 P CB 0.331 31.738 31.700 -0.489 0.000 0.855 132 Q N 2.722 122.350 119.800 -0.288 0.000 2.135 132 Q HA -0.247 4.089 4.340 -0.007 0.000 0.204 132 Q C 1.431 177.269 176.000 -0.271 0.000 0.981 132 Q CA 1.547 57.088 55.803 -0.437 0.000 0.856 132 Q CB -0.248 28.274 28.738 -0.361 0.000 0.902 132 Q HN 0.635 nan 8.270 nan 0.000 0.425 133 H N -1.617 117.417 119.070 -0.060 0.000 2.543 133 H HA 0.162 4.711 4.556 -0.012 0.000 0.269 133 H C -0.265 175.087 175.328 0.041 0.000 1.005 133 H CA 0.170 56.195 56.048 -0.038 0.000 1.146 133 H CB -0.251 29.497 29.762 -0.023 0.000 1.353 133 H HN -0.031 nan 8.280 nan 0.000 0.595 134 T N 2.783 117.434 114.554 0.161 0.000 2.908 134 T HA -0.139 4.207 4.350 -0.007 0.000 0.301 134 T C 0.324 175.159 174.700 0.224 0.000 1.019 134 T CA 0.017 62.265 62.100 0.248 0.000 1.152 134 T CB 0.334 69.310 68.868 0.181 0.000 0.966 134 T HN 0.445 nan 8.240 nan 0.000 0.540 135 H N 5.077 124.259 119.070 0.188 0.000 3.034 135 H HA 0.011 4.552 4.556 -0.025 0.000 0.324 135 H C -1.714 173.606 175.328 -0.014 0.000 1.015 135 H CA -1.602 54.521 56.048 0.126 0.000 1.429 135 H CB 0.963 30.881 29.762 0.260 0.000 1.429 135 H HN 0.374 nan 8.280 nan 0.000 0.585 136 P HA -0.213 nan 4.420 nan 0.000 0.217 136 P C 1.797 179.060 177.300 -0.063 0.000 1.148 136 P CA 1.288 64.364 63.100 -0.039 0.000 0.834 136 P CB 0.209 31.876 31.700 -0.055 0.000 0.783 137 M N -1.424 118.142 119.600 -0.055 0.000 2.213 137 M HA -0.090 4.386 4.480 -0.007 0.000 0.263 137 M C 2.222 178.098 176.300 -0.708 0.000 1.062 137 M CA 1.580 56.539 55.300 -0.568 0.000 1.105 137 M CB -1.808 29.977 32.600 -1.359 0.000 1.385 137 M HN -0.031 nan 8.290 nan 0.000 0.417 138 S N -0.079 115.231 115.700 -0.650 0.000 2.387 138 S HA -0.067 4.399 4.470 -0.007 0.000 0.226 138 S C 2.083 176.598 174.600 -0.141 0.000 1.026 138 S CA 1.431 59.433 58.200 -0.329 0.000 0.972 138 S CB 0.044 63.237 63.200 -0.011 0.000 0.814 138 S HN 0.445 nan 8.310 nan 0.000 0.477 139 S N 1.492 117.127 115.700 -0.108 0.000 2.382 139 S HA -0.035 4.431 4.470 -0.007 0.000 0.228 139 S C 1.657 176.193 174.600 -0.107 0.000 1.027 139 S CA 1.038 59.178 58.200 -0.100 0.000 0.991 139 S CB -0.434 62.719 63.200 -0.079 0.000 0.823 139 S HN 0.324 nan 8.310 nan 0.000 0.469 140 L N 1.475 122.629 121.223 -0.114 0.000 2.017 140 L HA -0.032 4.304 4.340 -0.007 0.000 0.208 140 L C 2.055 178.880 176.870 -0.074 0.000 1.073 140 L CA 1.468 56.257 54.840 -0.085 0.000 0.745 140 L CB -0.840 41.172 42.059 -0.078 0.000 0.894 140 L HN 0.315 nan 8.230 nan 0.000 0.432 141 I N -1.011 119.502 120.570 -0.095 0.000 2.163 141 I HA -0.344 3.822 4.170 -0.007 0.000 0.243 141 I C 2.576 178.669 176.117 -0.041 0.000 1.085 141 I CA 1.257 62.525 61.300 -0.053 0.000 1.347 141 I CB -0.541 37.441 38.000 -0.031 0.000 1.044 141 I HN 0.247 nan 8.210 nan 0.000 0.408 142 A N 0.885 123.674 122.820 -0.052 0.000 1.883 142 A HA -0.169 4.146 4.320 -0.007 0.000 0.217 142 A C 2.428 179.978 177.584 -0.056 0.000 1.186 142 A CA 2.123 54.131 52.037 -0.048 0.000 0.624 142 A CB -1.474 17.490 19.000 -0.061 0.000 0.822 142 A HN 0.479 nan 8.150 nan 0.000 0.444 143 G N -0.857 107.900 108.800 -0.072 0.000 2.404 143 G HA2 -0.059 3.897 3.960 -0.007 0.000 0.215 143 G HA3 -0.059 3.897 3.960 -0.007 0.000 0.215 143 G C 1.463 176.327 174.900 -0.059 0.000 1.174 143 G CA 1.175 46.229 45.100 -0.077 0.000 0.780 143 G HN 0.340 nan 8.290 nan 0.000 0.537 144 V N 1.459 121.350 119.914 -0.039 0.000 2.626 144 V HA -0.157 3.959 4.120 -0.007 0.000 0.252 144 V C 2.549 178.625 176.094 -0.030 0.000 1.067 144 V CA 1.790 64.081 62.300 -0.014 0.000 1.081 144 V CB -0.486 31.350 31.823 0.023 0.000 0.686 144 V HN 0.441 nan 8.190 nan 0.000 0.468 145 N N 0.844 119.524 118.700 -0.033 0.000 2.120 145 N HA -0.155 4.581 4.740 -0.007 0.000 0.188 145 N C 1.616 177.092 175.510 -0.057 0.000 1.024 145 N CA 1.672 54.703 53.050 -0.032 0.000 0.852 145 N CB -0.309 38.164 38.487 -0.023 0.000 1.003 145 N HN 0.262 nan 8.380 nan 0.000 0.424 146 V N 1.089 120.963 119.914 -0.067 0.000 2.332 146 V HA -0.223 3.893 4.120 -0.007 0.000 0.248 146 V C 2.348 178.359 176.094 -0.138 0.000 1.055 146 V CA 1.438 63.687 62.300 -0.084 0.000 1.038 146 V CB -0.632 31.159 31.823 -0.053 0.000 0.651 146 V HN 0.350 nan 8.190 nan 0.000 0.450 147 L N 0.097 121.205 121.223 -0.191 0.000 2.083 147 L HA -0.147 4.189 4.340 -0.007 0.000 0.209 147 L C 2.740 179.316 176.870 -0.491 0.000 1.083 147 L CA 1.528 56.126 54.840 -0.404 0.000 0.752 147 L CB -0.893 40.852 42.059 -0.523 0.000 0.899 147 L HN 0.365 nan 8.230 nan 0.000 0.433 148 A N 0.254 122.931 122.820 -0.237 0.000 1.898 148 A HA -0.115 4.201 4.320 -0.007 0.000 0.216 148 A C 2.577 180.149 177.584 -0.020 0.000 1.181 148 A CA 1.614 53.620 52.037 -0.051 0.000 0.620 148 A CB -0.668 18.359 19.000 0.045 0.000 0.819 148 A HN 0.376 nan 8.150 nan 0.000 0.442 149 A N -0.320 122.468 122.820 -0.054 0.000 1.902 149 A HA -0.189 4.126 4.320 -0.007 0.000 0.217 149 A C 1.930 179.495 177.584 -0.030 0.000 1.181 149 A CA 1.826 53.839 52.037 -0.041 0.000 0.623 149 A CB -0.497 18.458 19.000 -0.075 0.000 0.818 149 A HN 0.623 nan 8.150 nan 0.000 0.443 150 E N -1.861 118.295 120.200 -0.074 0.000 2.152 150 E HA -0.156 4.189 4.350 -0.007 0.000 0.192 150 E C 1.898 178.514 176.600 0.026 0.000 0.983 150 E CA 0.948 57.325 56.400 -0.037 0.000 0.818 150 E CB -0.166 29.483 29.700 -0.085 0.000 0.758 150 E HN 0.835 nan 8.360 nan 0.000 0.467 151 H N 0.557 119.549 119.070 -0.131 0.000 2.326 151 H HA -0.084 4.469 4.556 -0.006 0.000 0.301 151 H C 1.801 177.140 175.328 0.018 0.000 1.081 151 H CA 1.427 57.446 56.048 -0.049 0.000 1.334 151 H CB 0.036 29.790 29.762 -0.014 0.000 1.385 151 H HN 0.059 nan 8.280 nan 0.000 0.504 152 I N 0.458 121.024 120.570 -0.008 0.000 2.179 152 I HA -0.269 3.896 4.170 -0.007 0.000 0.242 152 I C 2.510 178.605 176.117 -0.037 0.000 1.088 152 I CA 1.708 62.974 61.300 -0.057 0.000 1.357 152 I CB -1.443 36.565 38.000 0.013 0.000 1.051 152 I HN 0.533 nan 8.210 nan 0.000 0.409 153 H N 1.447 120.473 119.070 -0.072 0.000 2.387 153 H HA -0.142 4.410 4.556 -0.007 0.000 0.299 153 H C 1.343 176.634 175.328 -0.063 0.000 1.099 153 H CA 1.409 57.419 56.048 -0.063 0.000 1.315 153 H CB 0.256 29.980 29.762 -0.064 0.000 1.380 153 H HN 0.286 nan 8.280 nan 0.000 0.513 154 N N -0.037 118.619 118.700 -0.075 0.000 2.521 154 N HA -0.013 4.723 4.740 -0.007 0.000 0.188 154 N C 1.163 176.592 175.510 -0.134 0.000 1.146 154 N CA 0.930 53.921 53.050 -0.099 0.000 0.893 154 N CB 0.148 38.630 38.487 -0.008 0.000 0.975 154 N HN 0.610 nan 8.380 nan 0.000 0.451 155 G N 0.891 109.589 108.800 -0.169 0.000 2.143 155 G HA2 -0.340 3.615 3.960 -0.007 0.000 0.249 155 G HA3 -0.340 3.615 3.960 -0.007 0.000 0.249 155 G C -0.042 174.753 174.900 -0.176 0.000 0.981 155 G CA 0.204 45.214 45.100 -0.150 0.000 0.665 155 G HN 0.409 nan 8.290 nan 0.000 0.528 156 Q N -1.880 117.717 119.800 -0.339 0.000 2.463 156 Q HA -0.212 4.124 4.340 -0.007 0.000 0.299 156 Q C 1.490 177.439 176.000 -0.085 0.000 1.353 156 Q CA 1.249 56.755 55.803 -0.494 0.000 0.828 156 Q CB -0.612 27.906 28.738 -0.366 0.000 1.157 156 Q HN 0.593 nan 8.270 nan 0.000 0.436 157 K N 0.447 120.839 120.400 -0.014 0.000 2.314 157 K HA 0.024 4.340 4.320 -0.007 0.000 0.198 157 K C 0.647 177.320 176.600 0.121 0.000 1.045 157 K CA 0.202 56.520 56.287 0.052 0.000 0.988 157 K CB 0.204 32.721 32.500 0.028 0.000 0.783 157 K HN 0.420 nan 8.250 nan 0.000 0.484 158 E N 2.733 123.054 120.200 0.200 0.000 2.529 158 E HA -0.046 4.299 4.350 -0.007 0.000 0.259 158 E C -0.319 176.385 176.600 0.172 0.000 0.966 158 E CA -0.162 56.357 56.400 0.198 0.000 0.937 158 E CB 0.528 30.387 29.700 0.265 0.000 0.923 158 E HN 0.155 nan 8.360 nan 0.000 0.468 159 S N 3.185 118.959 115.700 0.123 0.000 2.584 159 S HA -0.024 4.442 4.470 -0.007 0.000 0.270 159 S C 0.982 175.649 174.600 0.111 0.000 1.346 159 S CA -0.323 57.944 58.200 0.112 0.000 1.018 159 S CB 1.362 64.618 63.200 0.093 0.000 0.899 159 S HN 0.698 nan 8.310 nan 0.000 0.542 160 Q N 0.910 120.781 119.800 0.118 0.000 2.096 160 Q HA -0.174 4.162 4.340 -0.007 0.000 0.204 160 Q C 1.772 177.804 176.000 0.053 0.000 0.982 160 Q CA 1.840 57.729 55.803 0.143 0.000 0.850 160 Q CB -0.297 28.523 28.738 0.136 0.000 0.901 160 Q HN 0.952 nan 8.270 nan 0.000 0.422 161 D N 0.158 120.565 120.400 0.011 0.000 2.224 161 D HA -0.173 4.463 4.640 -0.007 0.000 0.205 161 D C 1.364 177.651 176.300 -0.022 0.000 0.965 161 D CA 0.849 54.798 54.000 -0.085 0.000 0.852 161 D CB -0.141 40.604 40.800 -0.092 0.000 0.947 161 D HN 0.150 nan 8.370 nan 0.000 0.494 162 E N 0.732 120.954 120.200 0.036 0.000 2.152 162 E HA -0.042 4.304 4.350 -0.007 0.000 0.192 162 E C 2.533 179.138 176.600 0.008 0.000 0.983 162 E CA 0.228 56.651 56.400 0.039 0.000 0.818 162 E CB -0.215 29.526 29.700 0.068 0.000 0.758 162 E HN 0.231 nan 8.360 nan 0.000 0.467 163 V N 1.925 121.828 119.914 -0.018 0.000 2.287 163 V HA -0.298 3.818 4.120 -0.007 0.000 0.248 163 V C 2.488 178.478 176.094 -0.173 0.000 1.053 163 V CA 2.023 64.245 62.300 -0.130 0.000 1.027 163 V CB -0.934 30.720 31.823 -0.281 0.000 0.646 163 V HN 0.257 nan 8.190 nan 0.000 0.447 164 A N -0.306 122.433 122.820 -0.134 0.000 1.883 164 A HA -0.266 4.050 4.320 -0.007 0.000 0.217 164 A C 2.282 179.801 177.584 -0.109 0.000 1.186 164 A CA 2.157 54.115 52.037 -0.131 0.000 0.624 164 A CB -0.487 18.438 19.000 -0.124 0.000 0.822 164 A HN 0.566 nan 8.150 nan 0.000 0.444 165 K N -0.722 119.624 120.400 -0.090 0.000 2.057 165 K HA -0.186 4.130 4.320 -0.007 0.000 0.207 165 K C 2.050 178.600 176.600 -0.084 0.000 1.049 165 K CA 1.526 57.738 56.287 -0.125 0.000 0.931 165 K CB -0.267 32.159 32.500 -0.124 0.000 0.714 165 K HN 0.485 nan 8.250 nan 0.000 0.440 166 N N 1.214 119.897 118.700 -0.028 0.000 2.084 166 N HA -0.160 4.576 4.740 -0.007 0.000 0.190 166 N C 1.640 177.186 175.510 0.060 0.000 1.030 166 N CA 0.912 53.983 53.050 0.034 0.000 0.849 166 N CB -0.058 38.492 38.487 0.105 0.000 1.012 166 N HN 0.048 nan 8.380 nan 0.000 0.423 167 I N -0.137 120.453 120.570 0.033 0.000 2.353 167 I HA -0.080 4.086 4.170 -0.007 0.000 0.248 167 I C 1.784 177.915 176.117 0.022 0.000 1.119 167 I CA 0.688 62.018 61.300 0.049 0.000 1.417 167 I CB -0.311 37.650 38.000 -0.065 0.000 1.078 167 I HN -0.038 nan 8.210 nan 0.000 0.421 168 V N 1.177 121.077 119.914 -0.025 0.000 2.287 168 V HA -0.314 3.802 4.120 -0.007 0.000 0.248 168 V C 2.749 178.899 176.094 0.094 0.000 1.053 168 V CA 1.910 64.194 62.300 -0.027 0.000 1.027 168 V CB -1.522 30.211 31.823 -0.151 0.000 0.646 168 V HN 0.553 nan 8.190 nan 0.000 0.447 169 A N -0.294 122.565 122.820 0.066 0.000 1.858 169 A HA -0.249 4.066 4.320 -0.007 0.000 0.216 169 A C 2.288 179.971 177.584 0.165 0.000 1.190 169 A CA 2.124 54.268 52.037 0.178 0.000 0.617 169 A CB -0.433 18.609 19.000 0.071 0.000 0.827 169 A HN 0.543 nan 8.150 nan 0.000 0.443 170 K N -1.239 119.216 120.400 0.091 0.000 2.296 170 K HA 0.076 4.392 4.320 -0.007 0.000 0.200 170 K C 1.684 178.305 176.600 0.035 0.000 1.048 170 K CA 0.754 57.075 56.287 0.056 0.000 0.966 170 K CB -0.160 32.363 32.500 0.039 0.000 0.754 170 K HN 0.431 nan 8.250 nan 0.000 0.466 171 I N 1.357 121.952 120.570 0.042 0.000 2.394 171 I HA -0.207 3.959 4.170 -0.007 0.000 0.251 171 I C 1.979 178.072 176.117 -0.040 0.000 1.136 171 I CA 0.937 62.240 61.300 0.006 0.000 1.425 171 I CB -0.147 37.859 38.000 0.009 0.000 1.079 171 I HN 0.068 nan 8.210 nan 0.000 0.425 172 A N -0.898 121.884 122.820 -0.062 0.000 1.898 172 A HA -0.167 4.149 4.320 -0.007 0.000 0.216 172 A C 2.327 179.948 177.584 0.061 0.000 1.181 172 A CA 2.231 54.173 52.037 -0.158 0.000 0.620 172 A CB -1.278 17.452 19.000 -0.451 0.000 0.819 172 A HN 0.431 nan 8.150 nan 0.000 0.442 173 T N 0.451 115.028 114.554 0.038 0.000 2.746 173 T HA -0.105 4.241 4.350 -0.007 0.000 0.267 173 T C 1.789 176.477 174.700 -0.020 0.000 1.039 173 T CA 1.578 63.698 62.100 0.034 0.000 1.142 173 T CB -0.415 68.463 68.868 0.016 0.000 0.866 173 T HN 0.413 nan 8.240 nan 0.000 0.444 174 I N 1.264 121.810 120.570 -0.039 0.000 2.286 174 I HA -0.170 3.996 4.170 -0.007 0.000 0.248 174 I C 2.886 178.976 176.117 -0.045 0.000 1.115 174 I CA 1.017 62.265 61.300 -0.087 0.000 1.392 174 I CB -0.437 37.521 38.000 -0.070 0.000 1.065 174 I HN 0.198 nan 8.210 nan 0.000 0.418 175 A N 0.726 123.565 122.820 0.032 0.000 1.902 175 A HA -0.160 4.156 4.320 -0.007 0.000 0.217 175 A C 2.549 180.246 177.584 0.189 0.000 1.181 175 A CA 1.819 53.924 52.037 0.113 0.000 0.623 175 A CB -0.844 18.230 19.000 0.122 0.000 0.818 175 A HN 0.420 nan 8.150 nan 0.000 0.443 176 A N -0.527 122.422 122.820 0.216 0.000 1.933 176 A HA -0.132 4.184 4.320 -0.007 0.000 0.218 176 A C 2.232 179.826 177.584 0.017 0.000 1.175 176 A CA 1.850 53.892 52.037 0.008 0.000 0.628 176 A CB -0.571 18.355 19.000 -0.124 0.000 0.814 176 A HN 0.541 nan 8.150 nan 0.000 0.444 177 M N -0.420 119.139 119.600 -0.069 0.000 2.159 177 M HA -0.152 4.324 4.480 -0.007 0.000 0.263 177 M C 2.485 178.791 176.300 0.011 0.000 1.063 177 M CA 1.350 56.530 55.300 -0.200 0.000 1.110 177 M CB -0.444 31.715 32.600 -0.736 0.000 1.374 177 M HN 0.475 nan 8.290 nan 0.000 0.411 178 A N -0.237 122.594 122.820 0.020 0.000 1.883 178 A HA -0.243 4.073 4.320 -0.007 0.000 0.217 178 A C 2.035 179.732 177.584 0.188 0.000 1.186 178 A CA 1.748 53.840 52.037 0.092 0.000 0.624 178 A CB -1.163 17.869 19.000 0.053 0.000 0.822 178 A HN 0.596 nan 8.150 nan 0.000 0.444 179 Y N 0.556 120.890 120.300 0.058 0.000 2.145 179 Y HA -0.223 4.309 4.550 -0.029 0.000 0.286 179 Y C 2.534 178.535 175.900 0.168 0.000 1.145 179 Y CA 2.132 60.279 58.100 0.079 0.000 1.148 179 Y CB -0.156 38.261 38.460 -0.070 0.000 0.981 179 Y HN 0.178 nan 8.280 nan 0.000 0.507 180 R N -0.660 119.930 120.500 0.150 0.000 2.081 180 R HA -0.220 4.116 4.340 -0.007 0.000 0.235 180 R C 2.151 178.520 176.300 0.115 0.000 1.131 180 R CA 1.866 58.024 56.100 0.098 0.000 0.960 180 R CB -1.438 29.022 30.300 0.267 0.000 0.856 180 R HN 0.540 nan 8.270 nan 0.000 0.436 181 H N 1.165 120.344 119.070 0.181 0.000 2.353 181 H HA -0.028 4.520 4.556 -0.013 0.000 0.300 181 H C 1.548 176.850 175.328 -0.044 0.000 1.090 181 H CA 2.160 58.276 56.048 0.114 0.000 1.327 181 H CB -0.287 29.601 29.762 0.211 0.000 1.383 181 H HN 0.303 nan 8.280 nan 0.000 0.508 182 N N -1.231 117.404 118.700 -0.109 0.000 2.205 182 N HA -0.154 4.581 4.740 -0.007 0.000 0.186 182 N C 0.648 175.866 175.510 -0.486 0.000 1.015 182 N CA 1.068 53.930 53.050 -0.312 0.000 0.862 182 N CB -0.024 38.280 38.487 -0.305 0.000 0.986 182 N HN 0.522 nan 8.380 nan 0.000 0.429 183 H N -1.099 117.776 119.070 -0.325 0.000 2.517 183 H HA 0.259 4.804 4.556 -0.019 0.000 0.282 183 H C 0.971 176.162 175.328 -0.229 0.000 1.023 183 H CA 0.268 56.136 56.048 -0.300 0.000 1.169 183 H CB 0.405 29.915 29.762 -0.419 0.000 1.454 183 H HN 0.178 nan 8.280 nan 0.000 0.556 184 G N 1.359 110.051 108.800 -0.179 0.000 2.283 184 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.280 184 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.280 184 G C 0.002 174.818 174.900 -0.140 0.000 1.029 184 G CA 0.317 45.310 45.100 -0.177 0.000 0.840 184 G HN 0.379 nan 8.290 nan 0.000 0.505 185 K N -0.272 120.056 120.400 -0.120 0.000 2.123 185 K HA 0.462 4.778 4.320 -0.007 0.000 0.248 185 K C 0.599 177.096 176.600 -0.172 0.000 0.969 185 K CA -0.872 55.347 56.287 -0.115 0.000 0.882 185 K CB 1.463 33.915 32.500 -0.080 0.000 1.080 185 K HN 0.130 nan 8.250 nan 0.000 0.441 186 K N 1.259 121.560 120.400 -0.165 0.000 2.295 186 K HA 0.140 4.455 4.320 -0.007 0.000 0.270 186 K C -0.390 176.153 176.600 -0.095 0.000 1.011 186 K CA -0.217 55.936 56.287 -0.224 0.000 0.953 186 K CB 0.263 32.680 32.500 -0.138 0.000 0.956 186 K HN 0.237 nan 8.250 nan 0.000 0.477 187 F N 2.397 122.334 119.950 -0.022 0.000 2.484 187 F HA 0.153 4.674 4.527 -0.009 0.000 0.360 187 F C 0.646 176.433 175.800 -0.022 0.000 1.101 187 F CA -0.441 57.546 58.000 -0.021 0.000 1.251 187 F CB -0.023 38.973 39.000 -0.008 0.000 1.132 187 F HN 0.133 nan 8.300 nan 0.000 0.570 188 L N 3.399 124.723 121.223 0.169 0.000 2.317 188 L HA 0.372 4.708 4.340 -0.007 0.000 0.281 188 L C 0.256 177.212 176.870 0.144 0.000 1.024 188 L CA -1.055 53.846 54.840 0.101 0.000 0.810 188 L CB 1.277 43.317 42.059 -0.032 0.000 1.240 188 L HN 0.441 nan 8.230 nan 0.000 0.427 189 E N 3.591 123.885 120.200 0.157 0.000 2.373 189 E HA 0.198 4.544 4.350 -0.007 0.000 0.267 189 E C -2.187 174.534 176.600 0.203 0.000 1.032 189 E CA -1.553 54.931 56.400 0.140 0.000 0.889 189 E CB 0.524 30.281 29.700 0.094 0.000 0.984 189 E HN 0.284 nan 8.360 nan 0.000 0.425 190 P HA 0.067 nan 4.420 nan 0.000 0.270 190 P C -0.662 176.644 177.300 0.011 0.000 1.223 190 P CA -0.017 63.172 63.100 0.148 0.000 0.785 190 P CB 0.675 32.452 31.700 0.128 0.000 0.923 191 K N 1.927 122.244 120.400 -0.139 0.000 2.183 191 K HA 0.290 4.606 4.320 -0.007 0.000 0.274 191 K C 1.391 177.904 176.600 -0.145 0.000 1.009 191 K CA -0.701 55.405 56.287 -0.302 0.000 0.888 191 K CB 0.780 32.778 32.500 -0.836 0.000 1.078 191 K HN 0.295 nan 8.250 nan 0.000 0.459 192 M N 2.010 121.550 119.600 -0.099 0.000 2.460 192 M HA -0.124 4.352 4.480 -0.007 0.000 0.263 192 M C 1.506 177.803 176.300 -0.005 0.000 1.071 192 M CA 1.465 56.750 55.300 -0.025 0.000 1.096 192 M CB -0.527 32.062 32.600 -0.017 0.000 1.408 192 M HN 0.643 nan 8.290 nan 0.000 0.463 193 E N -0.963 119.206 120.200 -0.052 0.000 2.479 193 E HA -0.029 4.317 4.350 -0.007 0.000 0.193 193 E C -0.316 176.398 176.600 0.191 0.000 1.049 193 E CA 0.068 56.483 56.400 0.025 0.000 0.870 193 E CB 0.015 29.706 29.700 -0.016 0.000 0.944 193 E HN 0.217 nan 8.360 nan 0.000 0.492 194 Y N 1.047 121.335 120.300 -0.021 0.000 2.403 194 Y HA 0.569 5.114 4.550 -0.008 0.000 0.323 194 Y C 1.350 177.286 175.900 0.060 0.000 1.226 194 Y CA -1.142 56.958 58.100 0.000 0.000 1.235 194 Y CB 1.015 39.454 38.460 -0.036 0.000 1.248 194 Y HN -0.050 nan 8.280 nan 0.000 0.489 195 G N 0.256 109.186 108.800 0.217 0.000 2.588 195 G HA2 0.022 3.977 3.960 -0.007 0.000 0.278 195 G HA3 0.022 3.977 3.960 -0.007 0.000 0.278 195 G C 0.355 175.431 174.900 0.293 0.000 1.307 195 G CA -0.117 45.114 45.100 0.218 0.000 1.016 195 G HN 0.718 nan 8.290 nan 0.000 0.503 196 Y N 0.595 121.007 120.300 0.187 0.000 2.089 196 Y HA -0.067 4.480 4.550 -0.005 0.000 0.282 196 Y C 2.886 178.976 175.900 0.316 0.000 1.139 196 Y CA 2.626 60.863 58.100 0.228 0.000 1.123 196 Y CB -0.462 38.136 38.460 0.231 0.000 0.980 196 Y HN 0.389 nan 8.280 nan 0.000 0.493 197 A N -0.127 122.940 122.820 0.412 0.000 1.930 197 A HA -0.202 4.114 4.320 -0.007 0.000 0.217 197 A C 2.214 179.942 177.584 0.240 0.000 1.175 197 A CA 1.713 53.947 52.037 0.328 0.000 0.627 197 A CB -0.915 18.204 19.000 0.200 0.000 0.815 197 A HN 0.657 nan 8.150 nan 0.000 0.443 198 E N 0.007 120.306 120.200 0.165 0.000 2.058 198 E HA -0.240 4.106 4.350 -0.007 0.000 0.194 198 E C 1.817 178.526 176.600 0.182 0.000 0.997 198 E CA 1.391 57.824 56.400 0.055 0.000 0.801 198 E CB -0.156 29.471 29.700 -0.122 0.000 0.746 198 E HN 0.563 nan 8.360 nan 0.000 0.450 199 N N -0.072 118.791 118.700 0.271 0.000 2.166 199 N HA -0.167 4.569 4.740 -0.007 0.000 0.186 199 N C 1.665 177.363 175.510 0.313 0.000 1.019 199 N CA 0.967 54.235 53.050 0.363 0.000 0.856 199 N CB -0.419 38.237 38.487 0.281 0.000 0.993 199 N HN 0.200 nan 8.380 nan 0.000 0.426 200 F N 1.895 121.880 119.950 0.060 0.000 2.095 200 F HA -0.087 4.424 4.527 -0.028 0.000 0.298 200 F C 2.137 177.955 175.800 0.030 0.000 1.104 200 F CA 1.152 59.149 58.000 -0.005 0.000 1.232 200 F CB -0.523 38.450 39.000 -0.045 0.000 0.987 200 F HN -0.061 nan 8.300 nan 0.000 0.475 201 L N -1.134 120.084 121.223 -0.008 0.000 2.093 201 L HA -0.226 4.110 4.340 -0.007 0.000 0.208 201 L C 2.410 179.356 176.870 0.127 0.000 1.085 201 L CA 1.563 56.391 54.840 -0.019 0.000 0.755 201 L CB -1.091 41.118 42.059 0.250 0.000 0.904 201 L HN 0.281 nan 8.230 nan 0.000 0.435 202 Y N 0.807 121.212 120.300 0.175 0.000 2.114 202 Y HA -0.275 4.271 4.550 -0.006 0.000 0.284 202 Y C 2.547 178.497 175.900 0.084 0.000 1.143 202 Y CA 1.702 59.993 58.100 0.317 0.000 1.135 202 Y CB -0.226 38.503 38.460 0.449 0.000 0.980 202 Y HN 0.026 nan 8.280 nan 0.000 0.499 203 M N -0.614 118.945 119.600 -0.069 0.000 2.358 203 M HA -0.213 4.263 4.480 -0.007 0.000 0.264 203 M C 2.084 178.175 176.300 -0.350 0.000 1.064 203 M CA 1.538 56.706 55.300 -0.220 0.000 1.093 203 M CB -0.268 32.318 32.600 -0.024 0.000 1.401 203 M HN 0.423 nan 8.290 nan 0.000 0.440 204 M N -1.246 118.009 119.600 -0.576 0.000 2.216 204 M HA -0.046 4.430 4.480 -0.007 0.000 0.264 204 M C 1.092 177.024 176.300 -0.614 0.000 1.080 204 M CA 1.517 56.342 55.300 -0.791 0.000 1.153 204 M CB 0.090 31.672 32.600 -1.697 0.000 1.356 204 M HN 0.151 nan 8.290 nan 0.000 0.432 205 F N -0.278 119.451 119.950 -0.368 0.000 2.704 205 F HA 0.396 4.915 4.527 -0.014 0.000 0.304 205 F C 1.152 176.461 175.800 -0.818 0.000 1.094 205 F CA -0.896 56.827 58.000 -0.462 0.000 1.275 205 F CB -0.537 38.232 39.000 -0.385 0.000 1.073 205 F HN -0.127 nan 8.300 nan 0.000 0.586 206 A N 1.284 123.669 122.820 -0.725 0.000 2.511 206 A HA 0.154 4.470 4.320 -0.007 0.000 0.242 206 A C 1.160 178.510 177.584 -0.390 0.000 1.069 206 A CA 0.310 51.890 52.037 -0.762 0.000 0.763 206 A CB -0.027 18.576 19.000 -0.662 0.000 1.001 206 A HN 0.386 nan 8.150 nan 0.000 0.498 207 D N 0.872 121.122 120.400 -0.251 0.000 2.366 207 D HA 0.112 4.748 4.640 -0.007 0.000 0.205 207 D C -0.056 176.227 176.300 -0.029 0.000 1.022 207 D CA 0.872 54.810 54.000 -0.104 0.000 0.868 207 D CB 0.024 40.792 40.800 -0.053 0.000 0.953 207 D HN 0.695 nan 8.370 nan 0.000 0.514 208 D N -1.540 118.876 120.400 0.026 0.000 2.725 208 D HA 0.078 4.713 4.640 -0.007 0.000 0.292 208 D C -0.009 176.407 176.300 0.194 0.000 1.288 208 D CA -0.721 53.327 54.000 0.081 0.000 0.784 208 D CB 0.463 41.310 40.800 0.079 0.000 1.308 208 D HN -0.222 nan 8.370 nan 0.000 0.429 209 E N -0.560 119.760 120.200 0.200 0.000 2.478 209 E HA -0.033 4.312 4.350 -0.007 0.000 0.198 209 E C 0.957 177.720 176.600 0.271 0.000 1.046 209 E CA 0.935 57.512 56.400 0.295 0.000 0.870 209 E CB -0.045 29.759 29.700 0.173 0.000 0.818 209 E HN 0.474 nan 8.360 nan 0.000 0.527 210 S N -0.118 115.722 115.700 0.232 0.000 2.593 210 S HA -0.072 4.394 4.470 -0.007 0.000 0.217 210 S C 0.506 175.273 174.600 0.279 0.000 0.966 210 S CA -0.485 57.832 58.200 0.194 0.000 0.914 210 S CB -0.398 62.879 63.200 0.127 0.000 0.776 210 S HN 0.251 nan 8.310 nan 0.000 0.523 211 Y N 3.321 123.790 120.300 0.283 0.000 2.717 211 Y HA 0.252 4.798 4.550 -0.008 0.000 0.330 211 Y C 0.079 176.194 175.900 0.357 0.000 1.217 211 Y CA 0.102 58.377 58.100 0.291 0.000 1.506 211 Y CB 0.323 38.957 38.460 0.289 0.000 1.268 211 Y HN 0.099 nan 8.280 nan 0.000 0.561 212 K N 8.639 128.793 120.400 -0.410 0.000 2.507 212 K HA 0.333 4.648 4.320 -0.007 0.000 0.253 212 K C -2.607 173.590 176.600 -0.672 0.000 0.969 212 K CA -1.877 54.186 56.287 -0.373 0.000 0.908 212 K CB 1.365 33.750 32.500 -0.192 0.000 1.127 212 K HN 0.460 nan 8.250 nan 0.000 0.437 213 P HA -0.028 nan 4.420 nan 0.000 0.267 213 P C -0.771 176.349 177.300 -0.300 0.000 1.200 213 P CA -0.107 62.777 63.100 -0.360 0.000 0.772 213 P CB 0.483 32.137 31.700 -0.077 0.000 0.855 214 D N 1.421 121.638 120.400 -0.304 0.000 2.455 214 D HA -0.054 4.582 4.640 -0.007 0.000 0.241 214 D C 1.274 177.453 176.300 -0.203 0.000 1.138 214 D CA 0.176 53.983 54.000 -0.322 0.000 0.877 214 D CB 0.466 40.914 40.800 -0.586 0.000 1.187 214 D HN 0.392 nan 8.370 nan 0.000 0.451 215 E N 1.875 121.981 120.200 -0.156 0.000 2.118 215 E HA -0.171 4.175 4.350 -0.007 0.000 0.195 215 E C 1.676 178.248 176.600 -0.047 0.000 0.992 215 E CA 0.848 57.193 56.400 -0.092 0.000 0.804 215 E CB -0.219 29.435 29.700 -0.078 0.000 0.741 215 E HN 0.434 nan 8.360 nan 0.000 0.458 216 L N 0.261 121.452 121.223 -0.054 0.000 2.083 216 L HA -0.171 4.165 4.340 -0.007 0.000 0.209 216 L C 2.080 179.034 176.870 0.141 0.000 1.083 216 L CA 2.061 56.919 54.840 0.029 0.000 0.752 216 L CB -0.491 41.591 42.059 0.037 0.000 0.899 216 L HN 0.358 nan 8.230 nan 0.000 0.433 217 H N -1.606 117.429 119.070 -0.058 0.000 2.395 217 H HA -0.051 4.504 4.556 -0.001 0.000 0.299 217 H C 2.300 177.595 175.328 -0.055 0.000 1.070 217 H CA 1.096 57.113 56.048 -0.052 0.000 1.356 217 H CB 0.146 29.888 29.762 -0.033 0.000 1.401 217 H HN 0.322 nan 8.280 nan 0.000 0.524 218 I N 1.357 121.974 120.570 0.078 0.000 2.163 218 I HA -0.297 3.869 4.170 -0.007 0.000 0.243 218 I C 2.206 178.316 176.117 -0.012 0.000 1.085 218 I CA 1.518 62.831 61.300 0.023 0.000 1.347 218 I CB -0.159 37.839 38.000 -0.003 0.000 1.044 218 I HN 0.174 nan 8.210 nan 0.000 0.408 219 K N 0.754 121.151 120.400 -0.006 0.000 2.057 219 K HA -0.134 4.182 4.320 -0.007 0.000 0.207 219 K C 2.264 178.827 176.600 -0.061 0.000 1.049 219 K CA 1.494 57.770 56.287 -0.018 0.000 0.931 219 K CB -0.321 32.175 32.500 -0.007 0.000 0.714 219 K HN 0.334 nan 8.250 nan 0.000 0.440 220 A N 1.178 123.957 122.820 -0.067 0.000 1.902 220 A HA -0.167 4.149 4.320 -0.007 0.000 0.217 220 A C 2.110 179.555 177.584 -0.231 0.000 1.181 220 A CA 1.432 53.396 52.037 -0.121 0.000 0.623 220 A CB -0.359 18.572 19.000 -0.115 0.000 0.818 220 A HN 0.119 nan 8.150 nan 0.000 0.443 221 M N 0.070 119.494 119.600 -0.294 0.000 2.159 221 M HA -0.127 4.349 4.480 -0.007 0.000 0.263 221 M C 1.477 177.241 176.300 -0.893 0.000 1.063 221 M CA 1.369 56.281 55.300 -0.647 0.000 1.110 221 M CB -1.587 30.661 32.600 -0.587 0.000 1.374 221 M HN 0.353 nan 8.290 nan 0.000 0.411 222 D N 0.165 120.314 120.400 -0.417 0.000 2.106 222 D HA -0.137 4.499 4.640 -0.007 0.000 0.191 222 D C 1.966 178.175 176.300 -0.152 0.000 0.997 222 D CA 1.825 55.723 54.000 -0.170 0.000 0.834 222 D CB -0.461 40.353 40.800 0.024 0.000 0.956 222 D HN 0.306 nan 8.370 nan 0.000 0.448 223 T N 1.427 115.898 114.554 -0.139 0.000 2.708 223 T HA -0.086 4.260 4.350 -0.007 0.000 0.266 223 T C 2.042 176.677 174.700 -0.107 0.000 1.037 223 T CA 0.390 62.440 62.100 -0.083 0.000 1.146 223 T CB -0.078 68.745 68.868 -0.075 0.000 0.865 223 T HN 0.091 nan 8.240 nan 0.000 0.435 224 I N 0.856 121.306 120.570 -0.201 0.000 2.163 224 I HA -0.147 4.019 4.170 -0.007 0.000 0.243 224 I C 2.197 178.311 176.117 -0.004 0.000 1.085 224 I CA 1.653 62.872 61.300 -0.136 0.000 1.347 224 I CB -1.052 36.772 38.000 -0.294 0.000 1.044 224 I HN 0.192 nan 8.210 nan 0.000 0.408 225 F N 0.934 120.711 119.950 -0.288 0.000 2.095 225 F HA -0.196 4.319 4.527 -0.021 0.000 0.298 225 F C 2.744 178.287 175.800 -0.429 0.000 1.104 225 F CA 1.088 58.746 58.000 -0.571 0.000 1.232 225 F CB -1.328 36.952 39.000 -1.200 0.000 0.987 225 F HN 0.059 nan 8.300 nan 0.000 0.475 226 M N -0.590 118.986 119.600 -0.041 0.000 2.108 226 M HA -0.207 4.269 4.480 -0.007 0.000 0.261 226 M C 2.056 178.377 176.300 0.036 0.000 1.066 226 M CA 1.609 56.973 55.300 0.107 0.000 1.107 226 M CB -0.816 31.869 32.600 0.143 0.000 1.356 226 M HN 0.113 nan 8.290 nan 0.000 0.406 227 L N -1.258 119.959 121.223 -0.010 0.000 2.610 227 L HA -0.106 4.230 4.340 -0.007 0.000 0.232 227 L C 0.938 177.579 176.870 -0.381 0.000 1.149 227 L CA 0.610 55.361 54.840 -0.147 0.000 0.872 227 L CB -0.504 41.434 42.059 -0.201 0.000 0.992 227 L HN 0.365 nan 8.230 nan 0.000 0.447 228 H N -2.107 116.883 119.070 -0.133 0.000 2.923 228 H HA 0.294 4.856 4.556 0.010 0.000 0.268 228 H C 1.860 177.155 175.328 -0.056 0.000 1.148 228 H CA 0.359 56.306 56.048 -0.170 0.000 1.146 228 H CB 0.529 30.094 29.762 -0.328 0.000 1.607 228 H HN 0.137 nan 8.280 nan 0.000 0.566 229 A N 0.116 122.945 122.820 0.015 0.000 1.902 229 A HA -0.073 4.243 4.320 -0.007 0.000 0.217 229 A C 0.486 178.009 177.584 -0.101 0.000 1.181 229 A CA 1.917 53.932 52.037 -0.036 0.000 0.623 229 A CB 0.046 19.016 19.000 -0.049 0.000 0.818 229 A HN 0.445 nan 8.150 nan 0.000 0.443 230 D N -4.517 115.842 120.400 -0.068 0.000 2.717 230 D HA 0.389 5.025 4.640 -0.007 0.000 0.223 230 D C -1.023 175.470 176.300 0.322 0.000 1.240 230 D CA -0.507 53.524 54.000 0.051 0.000 0.801 230 D CB 0.785 41.552 40.800 -0.054 0.000 1.556 230 D HN 0.197 nan 8.370 nan 0.000 0.462 231 H N 2.527 121.708 119.070 0.186 0.000 2.823 231 H HA 0.168 4.722 4.556 -0.003 0.000 0.222 231 H C 0.110 175.546 175.328 0.180 0.000 1.414 231 H CA 0.142 56.317 56.048 0.213 0.000 1.289 231 H CB 0.478 30.377 29.762 0.229 0.000 1.970 231 H HN 0.725 nan 8.280 nan 0.000 0.517 232 E N -0.156 120.125 120.200 0.135 0.000 3.500 232 E HA -0.307 4.039 4.350 -0.007 0.000 0.337 232 E C -0.784 175.881 176.600 0.109 0.000 1.533 232 E CA 1.074 57.525 56.400 0.085 0.000 1.949 232 E CB -0.515 29.189 29.700 0.007 0.000 1.853 232 E HN 0.280 nan 8.360 nan 0.000 0.459 233 Q N 2.732 122.572 119.800 0.066 0.000 2.235 233 Q HA 0.585 4.921 4.340 -0.007 0.000 0.250 233 Q C -0.325 175.730 176.000 0.093 0.000 0.909 233 Q CA 0.217 56.066 55.803 0.076 0.000 0.910 233 Q CB 1.191 29.947 28.738 0.030 0.000 1.223 233 Q HN 0.682 nan 8.270 nan 0.000 0.432 234 N N -1.730 117.036 118.700 0.111 0.000 3.356 234 N HA 0.356 5.091 4.740 -0.007 0.000 0.246 234 N C -0.144 175.368 175.510 0.004 0.000 1.480 234 N CA -0.181 52.932 53.050 0.105 0.000 0.877 234 N CB -0.074 38.579 38.487 0.276 0.000 1.431 234 N HN 0.308 nan 8.380 nan 0.000 0.500 235 A N 0.195 122.880 122.820 -0.225 0.000 1.883 235 A HA -0.167 4.149 4.320 -0.007 0.000 0.217 235 A C 2.015 179.515 177.584 -0.140 0.000 1.186 235 A CA 2.949 54.820 52.037 -0.277 0.000 0.624 235 A CB -1.522 17.196 19.000 -0.470 0.000 0.822 235 A HN 0.924 nan 8.150 nan 0.000 0.444 236 S N -1.601 114.112 115.700 0.022 0.000 2.377 236 S HA -0.104 4.362 4.470 -0.007 0.000 0.223 236 S C 1.862 176.514 174.600 0.087 0.000 1.030 236 S CA 1.669 59.988 58.200 0.199 0.000 0.970 236 S CB -1.059 62.508 63.200 0.611 0.000 0.830 236 S HN 0.451 nan 8.310 nan 0.000 0.473 237 T N 2.460 117.197 114.554 0.304 0.000 2.821 237 T HA 0.003 4.348 4.350 -0.007 0.000 0.267 237 T C 2.063 176.806 174.700 0.071 0.000 1.046 237 T CA 1.629 63.885 62.100 0.259 0.000 1.139 237 T CB -0.540 68.537 68.868 0.349 0.000 0.871 237 T HN 0.497 nan 8.240 nan 0.000 0.454 238 S N 0.836 116.553 115.700 0.028 0.000 2.428 238 S HA -0.065 4.401 4.470 -0.007 0.000 0.230 238 S C 2.324 176.881 174.600 -0.072 0.000 1.014 238 S CA 0.964 59.138 58.200 -0.043 0.000 0.957 238 S CB -0.420 62.729 63.200 -0.085 0.000 0.784 238 S HN 0.507 nan 8.310 nan 0.000 0.499 239 T N 2.129 116.636 114.554 -0.077 0.000 2.737 239 T HA -0.042 4.304 4.350 -0.007 0.000 0.265 239 T C 1.971 176.598 174.700 -0.122 0.000 1.038 239 T CA 1.075 63.116 62.100 -0.099 0.000 1.144 239 T CB -0.399 68.401 68.868 -0.113 0.000 0.866 239 T HN 0.170 nan 8.240 nan 0.000 0.434 240 V N 1.522 121.326 119.914 -0.184 0.000 2.282 240 V HA -0.236 3.879 4.120 -0.007 0.000 0.249 240 V C 2.634 178.728 176.094 0.001 0.000 1.057 240 V CA 1.789 63.993 62.300 -0.160 0.000 1.032 240 V CB -0.547 31.134 31.823 -0.236 0.000 0.645 240 V HN 0.385 nan 8.190 nan 0.000 0.447 241 R N -0.898 119.607 120.500 0.008 0.000 2.081 241 R HA -0.133 4.203 4.340 -0.007 0.000 0.235 241 R C 2.198 178.494 176.300 -0.006 0.000 1.131 241 R CA 1.475 57.587 56.100 0.020 0.000 0.960 241 R CB -0.464 29.828 30.300 -0.013 0.000 0.856 241 R HN 0.381 nan 8.270 nan 0.000 0.436 242 L N 0.270 121.470 121.223 -0.038 0.000 2.044 242 L HA -0.087 4.249 4.340 -0.007 0.000 0.205 242 L C 2.307 179.168 176.870 -0.014 0.000 1.075 242 L CA 1.866 56.680 54.840 -0.044 0.000 0.747 242 L CB -0.796 41.223 42.059 -0.066 0.000 0.903 242 L HN 0.027 nan 8.230 nan 0.000 0.435 243 S N -0.503 115.188 115.700 -0.015 0.000 2.359 243 S HA -0.142 4.324 4.470 -0.007 0.000 0.224 243 S C 2.078 176.706 174.600 0.046 0.000 1.035 243 S CA 1.322 59.522 58.200 0.000 0.000 1.018 243 S CB -0.955 62.227 63.200 -0.030 0.000 0.876 243 S HN 0.635 nan 8.310 nan 0.000 0.448 244 G N 0.619 109.478 108.800 0.098 0.000 2.470 244 G HA2 -0.170 3.785 3.960 -0.007 0.000 0.220 244 G HA3 -0.170 3.785 3.960 -0.007 0.000 0.220 244 G C 1.650 176.635 174.900 0.141 0.000 1.121 244 G CA 1.243 46.484 45.100 0.234 0.000 0.766 244 G HN 0.772 nan 8.290 nan 0.000 0.553 245 S N 0.758 116.490 115.700 0.054 0.000 2.507 245 S HA -0.128 4.338 4.470 -0.007 0.000 0.235 245 S C 2.155 176.767 174.600 0.021 0.000 0.988 245 S CA 1.797 60.002 58.200 0.009 0.000 0.944 245 S CB -0.708 62.483 63.200 -0.016 0.000 0.762 245 S HN 0.479 nan 8.310 nan 0.000 0.526 246 T N -2.696 111.882 114.554 0.040 0.000 3.148 246 T HA 0.427 4.772 4.350 -0.007 0.000 0.253 246 T C 1.572 176.303 174.700 0.053 0.000 1.134 246 T CA 0.581 62.704 62.100 0.037 0.000 1.051 246 T CB -0.556 68.333 68.868 0.035 0.000 0.959 246 T HN 1.230 nan 8.240 nan 0.000 0.525 247 G N 2.436 111.284 108.800 0.080 0.000 2.136 247 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.242 247 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.242 247 G C -0.022 174.955 174.900 0.127 0.000 0.989 247 G CA 0.003 45.164 45.100 0.100 0.000 0.682 247 G HN 0.980 nan 8.290 nan 0.000 0.522 248 N N 0.202 118.980 118.700 0.131 0.000 2.294 248 N HA 0.469 5.205 4.740 -0.007 0.000 0.248 248 N C 0.542 176.144 175.510 0.152 0.000 1.300 248 N CA 0.286 53.404 53.050 0.113 0.000 0.925 248 N CB 0.247 38.778 38.487 0.073 0.000 1.188 248 N HN 0.446 nan 8.380 nan 0.000 0.512 249 S N -0.456 115.321 115.700 0.127 0.000 2.562 249 S HA 0.142 4.607 4.470 -0.007 0.000 0.281 249 S C -1.353 173.186 174.600 -0.101 0.000 1.333 249 S CA -1.270 57.032 58.200 0.170 0.000 1.052 249 S CB 0.171 63.552 63.200 0.303 0.000 0.884 249 S HN 0.534 nan 8.310 nan 0.000 0.506 250 P HA -0.150 nan 4.420 nan 0.000 0.217 250 P C 0.658 177.468 177.300 -0.817 0.000 1.148 250 P CA 1.564 63.902 63.100 -1.271 0.000 0.828 250 P CB -0.161 30.352 31.700 -1.978 0.000 0.783 251 Y N 0.539 120.578 120.300 -0.435 0.000 2.274 251 Y HA -0.069 4.475 4.550 -0.009 0.000 0.290 251 Y C 2.836 178.615 175.900 -0.202 0.000 1.145 251 Y CA 1.265 59.196 58.100 -0.282 0.000 1.203 251 Y CB -1.443 36.892 38.460 -0.207 0.000 0.984 251 Y HN -0.032 nan 8.280 nan 0.000 0.533 252 A N -0.002 122.805 122.820 -0.022 0.000 1.929 252 A HA -0.035 4.281 4.320 -0.007 0.000 0.216 252 A C 2.429 179.951 177.584 -0.103 0.000 1.176 252 A CA 1.411 53.427 52.037 -0.035 0.000 0.628 252 A CB -1.125 17.878 19.000 0.004 0.000 0.816 252 A HN 0.377 nan 8.150 nan 0.000 0.444 253 A N 0.134 122.853 122.820 -0.168 0.000 1.933 253 A HA -0.082 4.234 4.320 -0.007 0.000 0.218 253 A C 1.988 179.410 177.584 -0.270 0.000 1.175 253 A CA 1.597 53.523 52.037 -0.185 0.000 0.628 253 A CB -0.481 18.412 19.000 -0.178 0.000 0.814 253 A HN 0.408 nan 8.150 nan 0.000 0.444 254 I N 0.220 120.613 120.570 -0.296 0.000 2.226 254 I HA -0.207 3.959 4.170 -0.007 0.000 0.245 254 I C 2.390 178.335 176.117 -0.287 0.000 1.100 254 I CA 1.047 62.171 61.300 -0.293 0.000 1.374 254 I CB -1.063 36.843 38.000 -0.157 0.000 1.057 254 I HN 0.233 nan 8.210 nan 0.000 0.413 255 I N 1.346 121.817 120.570 -0.164 0.000 2.151 255 I HA -0.301 3.865 4.170 -0.007 0.000 0.243 255 I C 2.824 178.851 176.117 -0.151 0.000 1.080 255 I CA 1.776 63.008 61.300 -0.113 0.000 1.339 255 I CB -1.386 36.581 38.000 -0.055 0.000 1.039 255 I HN 0.143 nan 8.210 nan 0.000 0.409 256 A N 0.788 123.504 122.820 -0.173 0.000 1.908 256 A HA -0.145 4.171 4.320 -0.007 0.000 0.218 256 A C 2.520 179.938 177.584 -0.278 0.000 1.181 256 A CA 2.001 53.938 52.037 -0.167 0.000 0.627 256 A CB -1.379 17.536 19.000 -0.141 0.000 0.818 256 A HN 0.449 nan 8.150 nan 0.000 0.445 257 G N 0.028 108.500 108.800 -0.546 0.000 2.440 257 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.218 257 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.218 257 G C 1.524 176.010 174.900 -0.689 0.000 1.154 257 G CA 1.174 45.685 45.100 -0.980 0.000 0.767 257 G HN 0.495 nan 8.290 nan 0.000 0.552 258 I N 1.590 121.865 120.570 -0.492 0.000 2.226 258 I HA -0.207 3.959 4.170 -0.007 0.000 0.245 258 I C 3.257 179.416 176.117 0.071 0.000 1.100 258 I CA 1.758 63.025 61.300 -0.055 0.000 1.374 258 I CB -0.581 37.412 38.000 -0.011 0.000 1.057 258 I HN 0.356 nan 8.210 nan 0.000 0.413 259 T N -0.623 113.963 114.554 0.053 0.000 2.759 259 T HA -0.182 4.164 4.350 -0.007 0.000 0.269 259 T C 1.953 176.765 174.700 0.186 0.000 1.042 259 T CA 1.210 63.422 62.100 0.187 0.000 1.140 259 T CB -0.507 68.426 68.868 0.109 0.000 0.864 259 T HN 0.361 nan 8.240 nan 0.000 0.455 260 A N 1.150 124.030 122.820 0.100 0.000 1.897 260 A HA 0.258 4.573 4.320 -0.007 0.000 0.215 260 A C 2.291 180.057 177.584 0.302 0.000 1.181 260 A CA 1.223 53.346 52.037 0.143 0.000 0.620 260 A CB -0.854 18.189 19.000 0.073 0.000 0.821 260 A HN 0.459 nan 8.150 nan 0.000 0.443 261 L N -1.612 119.794 121.223 0.305 0.000 2.201 261 L HA -0.080 4.255 4.340 -0.007 0.000 0.212 261 L C 2.026 179.029 176.870 0.222 0.000 1.105 261 L CA 1.236 56.200 54.840 0.206 0.000 0.775 261 L CB -0.522 41.605 42.059 0.114 0.000 0.913 261 L HN 0.665 nan 8.230 nan 0.000 0.440 262 W N 0.978 122.307 121.300 0.048 0.000 2.421 262 W HA 0.082 4.726 4.660 -0.027 0.000 0.270 262 W C 1.264 177.792 176.519 0.015 0.000 1.233 262 W CA 0.515 57.865 57.345 0.008 0.000 1.226 262 W CB -0.908 28.534 29.460 -0.030 0.000 1.121 262 W HN 0.152 nan 8.180 nan 0.000 0.579 263 G N 1.087 110.013 108.800 0.210 0.000 2.365 263 G HA2 0.158 4.114 3.960 -0.007 0.000 0.249 263 G HA3 0.158 4.114 3.960 -0.007 0.000 0.249 263 G C -1.832 173.153 174.900 0.142 0.000 1.288 263 G CA -0.677 44.477 45.100 0.090 0.000 0.887 263 G HN -0.018 nan 8.290 nan 0.000 0.524 264 P HA -0.077 nan 4.420 nan 0.000 0.218 264 P C 1.992 179.380 177.300 0.146 0.000 1.149 264 P CA 1.461 64.639 63.100 0.131 0.000 0.817 264 P CB 0.331 32.085 31.700 0.089 0.000 0.785 265 A N -1.684 121.213 122.820 0.130 0.000 2.121 265 A HA -0.207 4.109 4.320 -0.007 0.000 0.218 265 A C 2.131 179.848 177.584 0.222 0.000 1.154 265 A CA 1.377 53.498 52.037 0.141 0.000 0.679 265 A CB -1.384 17.674 19.000 0.097 0.000 0.795 265 A HN 0.288 nan 8.150 nan 0.000 0.458 266 H N -2.235 116.905 119.070 0.116 0.000 2.393 266 H HA 0.133 4.690 4.556 0.002 0.000 0.307 266 H C 1.941 177.377 175.328 0.178 0.000 1.038 266 H CA 0.747 56.876 56.048 0.135 0.000 1.351 266 H CB 0.392 30.216 29.762 0.103 0.000 1.464 266 H HN 0.456 nan 8.280 nan 0.000 0.575 267 G N -0.941 107.913 108.800 0.090 0.000 3.159 267 G HA2 0.079 4.034 3.960 -0.007 0.000 0.232 267 G HA3 0.079 4.034 3.960 -0.007 0.000 0.232 267 G C 1.189 176.252 174.900 0.271 0.000 1.116 267 G CA 0.461 45.586 45.100 0.041 0.000 0.767 267 G HN 0.405 nan 8.290 nan 0.000 0.547 268 G N 0.275 109.222 108.800 0.246 0.000 3.337 268 G HA2 0.389 4.345 3.960 -0.007 0.000 0.246 268 G HA3 0.389 4.345 3.960 -0.007 0.000 0.246 268 G C 1.446 176.482 174.900 0.228 0.000 1.131 268 G CA 0.980 46.228 45.100 0.247 0.000 0.773 268 G HN 0.378 nan 8.290 nan 0.000 0.544 269 A N 2.288 125.244 122.820 0.227 0.000 1.908 269 A HA -0.153 4.163 4.320 -0.007 0.000 0.218 269 A C 2.227 179.908 177.584 0.161 0.000 1.181 269 A CA 2.074 54.217 52.037 0.176 0.000 0.627 269 A CB -0.358 18.742 19.000 0.167 0.000 0.818 269 A HN 0.489 nan 8.150 nan 0.000 0.445 270 N N 0.030 118.831 118.700 0.169 0.000 2.409 270 N HA -0.090 4.646 4.740 -0.007 0.000 0.179 270 N C 1.244 176.955 175.510 0.335 0.000 1.032 270 N CA 1.421 54.553 53.050 0.136 0.000 0.898 270 N CB -0.576 37.860 38.487 -0.085 0.000 0.971 270 N HN 0.667 nan 8.380 nan 0.000 0.441 271 E N 0.376 120.812 120.200 0.393 0.000 2.072 271 E HA -0.039 4.307 4.350 -0.007 0.000 0.191 271 E C 1.892 178.600 176.600 0.180 0.000 0.985 271 E CA 1.200 57.769 56.400 0.282 0.000 0.801 271 E CB -0.180 29.641 29.700 0.202 0.000 0.750 271 E HN 0.551 nan 8.360 nan 0.000 0.452 272 A N 0.843 123.760 122.820 0.161 0.000 1.972 272 A HA -0.135 4.181 4.320 -0.007 0.000 0.219 272 A C 2.446 180.101 177.584 0.117 0.000 1.169 272 A CA 0.994 53.104 52.037 0.122 0.000 0.635 272 A CB -0.517 18.548 19.000 0.109 0.000 0.810 272 A HN 0.108 nan 8.150 nan 0.000 0.446 273 V N 0.116 120.106 119.914 0.127 0.000 2.295 273 V HA -0.214 3.902 4.120 -0.007 0.000 0.246 273 V C 2.506 178.660 176.094 0.101 0.000 1.049 273 V CA 1.596 63.966 62.300 0.117 0.000 1.024 273 V CB -0.601 31.261 31.823 0.064 0.000 0.648 273 V HN 0.510 nan 8.190 nan 0.000 0.447 274 L N -0.224 121.069 121.223 0.116 0.000 2.083 274 L HA -0.150 4.186 4.340 -0.007 0.000 0.209 274 L C 2.449 179.365 176.870 0.077 0.000 1.083 274 L CA 1.895 56.794 54.840 0.099 0.000 0.752 274 L CB -1.116 41.032 42.059 0.148 0.000 0.899 274 L HN 0.405 nan 8.230 nan 0.000 0.433 275 K N -0.731 119.720 120.400 0.085 0.000 2.097 275 K HA -0.208 4.108 4.320 -0.007 0.000 0.206 275 K C 2.043 178.696 176.600 0.088 0.000 1.049 275 K CA 1.266 57.598 56.287 0.075 0.000 0.933 275 K CB -0.092 32.454 32.500 0.077 0.000 0.717 275 K HN 0.253 nan 8.250 nan 0.000 0.442 276 M N 1.060 120.725 119.600 0.109 0.000 2.086 276 M HA -0.174 4.301 4.480 -0.007 0.000 0.261 276 M C 1.884 178.257 176.300 0.122 0.000 1.067 276 M CA 1.572 56.965 55.300 0.156 0.000 1.116 276 M CB -0.071 32.624 32.600 0.159 0.000 1.348 276 M HN 0.100 nan 8.290 nan 0.000 0.407 277 L N -0.605 120.674 121.223 0.093 0.000 2.042 277 L HA -0.218 4.118 4.340 -0.007 0.000 0.210 277 L C 2.709 179.575 176.870 -0.008 0.000 1.076 277 L CA 1.474 56.343 54.840 0.047 0.000 0.749 277 L CB -0.908 41.176 42.059 0.042 0.000 0.893 277 L HN 0.404 nan 8.230 nan 0.000 0.432 278 S N -0.359 115.346 115.700 0.009 0.000 2.370 278 S HA -0.278 4.188 4.470 -0.007 0.000 0.226 278 S C 1.985 176.559 174.600 -0.042 0.000 1.033 278 S CA 1.865 60.061 58.200 -0.007 0.000 1.011 278 S CB -0.152 63.057 63.200 0.015 0.000 0.852 278 S HN 0.492 nan 8.310 nan 0.000 0.457 279 E N 0.196 120.375 120.200 -0.034 0.000 2.077 279 E HA -0.138 4.207 4.350 -0.007 0.000 0.193 279 E C 2.010 178.384 176.600 -0.377 0.000 0.989 279 E CA 1.457 57.808 56.400 -0.081 0.000 0.800 279 E CB -0.259 29.480 29.700 0.065 0.000 0.746 279 E HN 0.645 nan 8.360 nan 0.000 0.452 280 I N -0.215 120.032 120.570 -0.540 0.000 2.226 280 I HA -0.200 3.965 4.170 -0.007 0.000 0.245 280 I C 2.195 178.076 176.117 -0.393 0.000 1.100 280 I CA 1.281 62.049 61.300 -0.887 0.000 1.374 280 I CB -0.426 37.259 38.000 -0.525 0.000 1.057 280 I HN 0.540 nan 8.210 nan 0.000 0.413 281 G N 0.464 109.148 108.800 -0.193 0.000 2.498 281 G HA2 -0.319 3.636 3.960 -0.007 0.000 0.229 281 G HA3 -0.319 3.636 3.960 -0.007 0.000 0.229 281 G C 0.493 175.365 174.900 -0.047 0.000 1.156 281 G CA 0.402 45.449 45.100 -0.088 0.000 0.680 281 G HN 0.716 nan 8.290 nan 0.000 0.512 282 S N -1.740 113.933 115.700 -0.045 0.000 2.588 282 S HA 0.618 5.084 4.470 -0.007 0.000 0.269 282 S C 0.888 175.485 174.600 -0.004 0.000 1.157 282 S CA 0.813 59.004 58.200 -0.014 0.000 0.824 282 S CB 1.109 64.308 63.200 -0.000 0.000 1.126 282 S HN 1.541 nan 8.310 nan 0.000 0.464 283 T N -1.125 113.432 114.554 0.006 0.000 2.977 283 T HA -0.006 4.340 4.350 -0.007 0.000 0.271 283 T C 1.069 175.781 174.700 0.020 0.000 1.105 283 T CA 1.421 63.530 62.100 0.015 0.000 1.116 283 T CB -0.695 68.182 68.868 0.015 0.000 0.878 283 T HN 0.736 nan 8.240 nan 0.000 0.509 284 E N 1.283 121.494 120.200 0.018 0.000 2.347 284 E HA -0.003 4.342 4.350 -0.007 0.000 0.196 284 E C 1.346 177.967 176.600 0.035 0.000 1.008 284 E CA 0.488 56.901 56.400 0.022 0.000 0.852 284 E CB -0.053 29.657 29.700 0.017 0.000 0.783 284 E HN 0.471 nan 8.360 nan 0.000 0.505 285 N N 0.301 119.030 118.700 0.049 0.000 2.280 285 N HA 0.044 4.780 4.740 -0.007 0.000 0.192 285 N C 1.234 176.823 175.510 0.132 0.000 1.109 285 N CA 0.130 53.242 53.050 0.104 0.000 0.855 285 N CB 0.304 38.889 38.487 0.164 0.000 0.974 285 N HN 0.093 nan 8.380 nan 0.000 0.482 286 I N 1.516 122.131 120.570 0.075 0.000 2.127 286 I HA -0.255 3.911 4.170 -0.007 0.000 0.241 286 I C 1.712 177.880 176.117 0.085 0.000 1.075 286 I CA 1.432 62.778 61.300 0.078 0.000 1.334 286 I CB -0.256 37.779 38.000 0.057 0.000 1.040 286 I HN 0.008 nan 8.210 nan 0.000 0.405 287 D N 0.419 120.851 120.400 0.054 0.000 2.104 287 D HA -0.242 4.394 4.640 -0.007 0.000 0.194 287 D C 2.149 178.450 176.300 0.001 0.000 0.994 287 D CA 1.159 55.177 54.000 0.029 0.000 0.830 287 D CB -0.372 40.434 40.800 0.011 0.000 0.959 287 D HN 0.323 nan 8.370 nan 0.000 0.452 288 K N -0.110 120.283 120.400 -0.011 0.000 2.020 288 K HA -0.215 4.101 4.320 -0.007 0.000 0.212 288 K C 2.133 178.600 176.600 -0.221 0.000 1.050 288 K CA 1.317 57.535 56.287 -0.114 0.000 0.929 288 K CB -0.296 32.128 32.500 -0.127 0.000 0.714 288 K HN 0.229 nan 8.250 nan 0.000 0.443 289 Y N 0.491 120.685 120.300 -0.176 0.000 2.395 289 Y HA -0.109 4.439 4.550 -0.003 0.000 0.293 289 Y C 2.221 178.078 175.900 -0.072 0.000 1.123 289 Y CA 0.296 58.211 58.100 -0.309 0.000 1.227 289 Y CB 0.092 38.236 38.460 -0.526 0.000 1.012 289 Y HN 0.064 nan 8.280 nan 0.000 0.552 290 I N -0.012 120.638 120.570 0.133 0.000 2.163 290 I HA -0.350 3.815 4.170 -0.007 0.000 0.243 290 I C 2.519 178.672 176.117 0.061 0.000 1.085 290 I CA 1.684 63.097 61.300 0.190 0.000 1.347 290 I CB -1.594 36.507 38.000 0.169 0.000 1.044 290 I HN 0.193 nan 8.210 nan 0.000 0.408 291 A N 0.565 123.355 122.820 -0.049 0.000 1.898 291 A HA -0.212 4.104 4.320 -0.007 0.000 0.216 291 A C 2.336 179.853 177.584 -0.112 0.000 1.181 291 A CA 1.489 53.448 52.037 -0.130 0.000 0.620 291 A CB -0.482 18.439 19.000 -0.131 0.000 0.819 291 A HN 0.376 nan 8.150 nan 0.000 0.442 292 K N -0.154 120.186 120.400 -0.100 0.000 2.063 292 K HA -0.092 4.223 4.320 -0.007 0.000 0.208 292 K C 2.235 178.928 176.600 0.155 0.000 1.048 292 K CA 1.176 57.439 56.287 -0.041 0.000 0.928 292 K CB -0.353 32.014 32.500 -0.221 0.000 0.713 292 K HN 0.441 nan 8.250 nan 0.000 0.442 293 A N 1.778 124.770 122.820 0.287 0.000 1.972 293 A HA -0.188 4.128 4.320 -0.007 0.000 0.219 293 A C 1.788 179.452 177.584 0.132 0.000 1.169 293 A CA 1.487 53.719 52.037 0.325 0.000 0.635 293 A CB -0.222 19.038 19.000 0.433 0.000 0.810 293 A HN 0.210 nan 8.150 nan 0.000 0.446 294 K N -0.384 119.946 120.400 -0.116 0.000 2.305 294 K HA -0.039 4.277 4.320 -0.007 0.000 0.199 294 K C 0.043 176.557 176.600 -0.144 0.000 1.047 294 K CA 0.433 56.477 56.287 -0.404 0.000 0.976 294 K CB 0.017 31.953 32.500 -0.941 0.000 0.765 294 K HN 0.357 nan 8.250 nan 0.000 0.474 295 D N 1.815 122.171 120.400 -0.075 0.000 2.342 295 D HA -0.020 4.615 4.640 -0.007 0.000 0.260 295 D C 0.734 177.046 176.300 0.021 0.000 1.278 295 D CA 0.220 54.200 54.000 -0.033 0.000 0.910 295 D CB 0.793 41.571 40.800 -0.037 0.000 1.079 295 D HN -0.212 nan 8.370 nan 0.000 0.496 296 K N 2.444 122.862 120.400 0.030 0.000 2.281 296 K HA -0.120 4.196 4.320 -0.007 0.000 0.203 296 K C 0.390 177.013 176.600 0.038 0.000 1.046 296 K CA 0.856 57.172 56.287 0.047 0.000 0.938 296 K CB 0.251 32.778 32.500 0.046 0.000 0.737 296 K HN 0.522 nan 8.250 nan 0.000 0.458 297 D N 0.351 120.767 120.400 0.026 0.000 2.349 297 D HA -0.030 4.606 4.640 -0.007 0.000 0.214 297 D C 0.079 176.397 176.300 0.030 0.000 1.063 297 D CA 0.154 54.168 54.000 0.023 0.000 0.847 297 D CB 0.260 41.067 40.800 0.011 0.000 0.933 297 D HN 0.080 nan 8.370 nan 0.000 0.513 298 D N 1.214 121.640 120.400 0.042 0.000 2.225 298 D HA 0.089 4.725 4.640 -0.007 0.000 0.248 298 D C -1.431 174.927 176.300 0.097 0.000 1.096 298 D CA -1.763 52.274 54.000 0.063 0.000 0.863 298 D CB 2.493 43.333 40.800 0.066 0.000 1.156 298 D HN -0.086 nan 8.370 nan 0.000 0.450 299 P HA -0.028 nan 4.420 nan 0.000 0.233 299 P C 0.652 178.037 177.300 0.141 0.000 1.167 299 P CA -0.139 63.022 63.100 0.103 0.000 0.770 299 P CB 0.007 31.763 31.700 0.093 0.000 0.837 300 F N 2.607 122.594 119.950 0.061 0.000 2.572 300 F HA 0.151 4.673 4.527 -0.008 0.000 0.370 300 F C 0.663 176.520 175.800 0.095 0.000 1.103 300 F CA 0.116 58.175 58.000 0.098 0.000 1.286 300 F CB 0.393 39.473 39.000 0.133 0.000 1.105 300 F HN -0.224 nan 8.300 nan 0.000 0.583 301 R N 5.978 125.982 120.500 -0.827 0.000 2.686 301 R HA 0.426 4.762 4.340 -0.007 0.000 0.283 301 R C -1.321 174.509 176.300 -0.784 0.000 0.978 301 R CA -1.168 54.594 56.100 -0.564 0.000 0.897 301 R CB 1.771 31.930 30.300 -0.235 0.000 1.192 301 R HN 0.629 nan 8.270 nan 0.000 0.457 302 L N 4.323 125.320 121.223 -0.378 0.000 2.485 302 L HA 0.154 4.489 4.340 -0.007 0.000 0.279 302 L C -0.021 176.841 176.870 -0.013 0.000 1.124 302 L CA 0.043 54.755 54.840 -0.213 0.000 0.888 302 L CB 0.175 42.059 42.059 -0.291 0.000 1.217 302 L HN 0.377 nan 8.230 nan 0.000 0.464 303 M N 2.247 121.869 119.600 0.036 0.000 2.235 303 M HA 0.239 4.715 4.480 -0.007 0.000 0.351 303 M C 1.199 177.650 176.300 0.252 0.000 1.178 303 M CA -0.086 55.282 55.300 0.113 0.000 1.143 303 M CB 0.586 33.236 32.600 0.083 0.000 1.530 303 M HN 0.762 nan 8.290 nan 0.000 0.461 304 G N 2.360 111.245 108.800 0.142 0.000 2.136 304 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.242 304 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.242 304 G C -0.459 174.238 174.900 -0.338 0.000 0.989 304 G CA -0.313 44.796 45.100 0.015 0.000 0.682 304 G HN 0.560 nan 8.290 nan 0.000 0.522 305 F N 0.202 120.078 119.950 -0.124 0.000 2.540 305 F HA 0.631 5.154 4.527 -0.007 0.000 0.317 305 F C 0.900 176.516 175.800 -0.307 0.000 1.104 305 F CA 0.157 58.006 58.000 -0.252 0.000 0.913 305 F CB 2.145 40.960 39.000 -0.310 0.000 1.170 305 F HN 0.935 nan 8.300 nan 0.000 0.450 306 G N 1.937 110.432 108.800 -0.509 0.000 2.828 306 G HA2 -0.026 3.929 3.960 -0.007 0.000 0.463 306 G HA3 -0.026 3.929 3.960 -0.007 0.000 0.463 306 G C -1.696 173.037 174.900 -0.279 0.000 1.394 306 G CA -0.740 43.919 45.100 -0.734 0.000 0.862 306 G HN 1.025 nan 8.290 nan 0.000 0.540 307 H N -0.133 118.847 119.070 -0.150 0.000 3.079 307 H HA 0.338 4.888 4.556 -0.010 0.000 0.356 307 H C 1.555 176.957 175.328 0.122 0.000 1.221 307 H CA -0.034 56.093 56.048 0.132 0.000 1.185 307 H CB 1.283 31.302 29.762 0.427 0.000 1.882 307 H HN 0.797 nan 8.280 nan 0.000 0.543 308 R N 1.537 121.919 120.500 -0.196 0.000 2.193 308 R HA 0.039 4.374 4.340 -0.007 0.000 0.213 308 R C 0.138 176.475 176.300 0.062 0.000 1.055 308 R CA 1.357 57.424 56.100 -0.056 0.000 0.995 308 R CB 0.114 30.348 30.300 -0.110 0.000 0.893 308 R HN 0.174 nan 8.270 nan 0.000 0.459 309 V N -0.323 119.732 119.914 0.235 0.000 2.743 309 V HA 0.084 4.200 4.120 -0.007 0.000 0.237 309 V C 0.197 176.345 176.094 0.089 0.000 1.113 309 V CA 0.108 62.479 62.300 0.118 0.000 1.141 309 V CB -0.251 31.540 31.823 -0.054 0.000 0.873 309 V HN 0.071 nan 8.190 nan 0.000 0.486 310 Y N 2.305 122.839 120.300 0.391 0.000 2.587 310 Y HA 0.142 4.686 4.550 -0.010 0.000 0.344 310 Y C 1.500 177.573 175.900 0.289 0.000 1.061 310 Y CA 0.028 58.224 58.100 0.160 0.000 1.370 310 Y CB 0.017 38.441 38.460 -0.060 0.000 1.163 310 Y HN 0.131 nan 8.280 nan 0.000 0.527 311 K N 1.679 122.255 120.400 0.292 0.000 2.007 311 K HA -0.109 4.207 4.320 -0.007 0.000 0.206 311 K C 0.939 177.729 176.600 0.317 0.000 1.047 311 K CA 1.428 57.872 56.287 0.261 0.000 0.937 311 K CB 0.139 32.728 32.500 0.148 0.000 0.718 311 K HN 0.558 nan 8.250 nan 0.000 0.438 312 N N -0.782 118.005 118.700 0.146 0.000 2.407 312 N HA -0.010 4.726 4.740 -0.007 0.000 0.182 312 N C 0.058 175.372 175.510 -0.326 0.000 1.079 312 N CA 0.478 53.559 53.050 0.051 0.000 0.882 312 N CB 1.359 39.854 38.487 0.015 0.000 1.106 312 N HN 0.056 nan 8.380 nan 0.000 0.461 313 T N -0.209 113.977 114.554 -0.613 0.000 2.942 313 T HA 0.109 4.455 4.350 -0.007 0.000 0.327 313 T C -2.386 171.795 174.700 -0.865 0.000 1.360 313 T CA -0.696 60.778 62.100 -1.044 0.000 1.055 313 T CB 1.770 70.342 68.868 -0.493 0.000 1.261 313 T HN -0.139 nan 8.240 nan 0.000 0.485 314 D N 4.258 124.129 120.400 -0.882 0.000 2.396 314 D HA 0.381 5.017 4.640 -0.007 0.000 0.225 314 D C -1.259 174.711 176.300 -0.551 0.000 1.121 314 D CA -2.388 51.219 54.000 -0.655 0.000 0.853 314 D CB 1.902 42.560 40.800 -0.237 0.000 1.043 314 D HN 0.247 nan 8.370 nan 0.000 0.500 315 P HA -0.089 nan 4.420 nan 0.000 0.223 315 P C 1.048 178.174 177.300 -0.290 0.000 1.151 315 P CA 0.619 63.499 63.100 -0.367 0.000 0.787 315 P CB 0.529 32.046 31.700 -0.304 0.000 0.788 316 R N 0.036 120.330 120.500 -0.343 0.000 2.090 316 R HA 0.040 4.376 4.340 -0.007 0.000 0.228 316 R C 2.519 178.699 176.300 -0.200 0.000 1.110 316 R CA 1.294 57.248 56.100 -0.244 0.000 0.973 316 R CB -0.884 29.248 30.300 -0.280 0.000 0.869 316 R HN 0.136 nan 8.270 nan 0.000 0.440 317 A N 0.960 123.672 122.820 -0.180 0.000 1.873 317 A HA -0.169 4.147 4.320 -0.007 0.000 0.215 317 A C 2.268 179.704 177.584 -0.248 0.000 1.186 317 A CA 2.024 53.999 52.037 -0.102 0.000 0.616 317 A CB -0.978 18.074 19.000 0.087 0.000 0.823 317 A HN 0.470 nan 8.150 nan 0.000 0.442 318 T N -1.970 112.457 114.554 -0.211 0.000 2.867 318 T HA 0.114 4.460 4.350 -0.007 0.000 0.268 318 T C 1.909 176.492 174.700 -0.196 0.000 1.057 318 T CA 1.475 63.451 62.100 -0.207 0.000 1.136 318 T CB -0.489 68.281 68.868 -0.163 0.000 0.874 318 T HN 0.529 nan 8.240 nan 0.000 0.466 319 A N 1.416 124.134 122.820 -0.171 0.000 1.898 319 A HA 0.163 4.479 4.320 -0.007 0.000 0.216 319 A C 2.442 179.935 177.584 -0.151 0.000 1.181 319 A CA 1.582 53.541 52.037 -0.129 0.000 0.620 319 A CB -0.774 18.173 19.000 -0.088 0.000 0.819 319 A HN 0.527 nan 8.150 nan 0.000 0.442 320 M N -0.729 118.752 119.600 -0.199 0.000 2.175 320 M HA -0.120 4.355 4.480 -0.007 0.000 0.264 320 M C 2.177 178.305 176.300 -0.287 0.000 1.063 320 M CA 2.087 57.263 55.300 -0.207 0.000 1.119 320 M CB -0.144 32.348 32.600 -0.180 0.000 1.377 320 M HN 0.457 nan 8.290 nan 0.000 0.415 321 K N 0.317 120.440 120.400 -0.463 0.000 2.097 321 K HA -0.249 4.067 4.320 -0.007 0.000 0.206 321 K C 2.034 178.501 176.600 -0.221 0.000 1.049 321 K CA 1.743 57.749 56.287 -0.469 0.000 0.933 321 K CB -0.089 32.055 32.500 -0.593 0.000 0.717 321 K HN 0.278 nan 8.250 nan 0.000 0.442 322 K N 0.131 120.427 120.400 -0.174 0.000 2.031 322 K HA -0.092 4.224 4.320 -0.007 0.000 0.205 322 K C 1.702 178.254 176.600 -0.080 0.000 1.049 322 K CA 1.559 57.784 56.287 -0.104 0.000 0.939 322 K CB 0.005 32.453 32.500 -0.085 0.000 0.717 322 K HN 0.085 nan 8.250 nan 0.000 0.438 323 N N -0.019 118.630 118.700 -0.084 0.000 2.309 323 N HA -0.080 4.656 4.740 -0.007 0.000 0.182 323 N C 0.491 175.967 175.510 -0.057 0.000 1.018 323 N CA 0.842 53.856 53.050 -0.059 0.000 0.876 323 N CB 0.013 38.468 38.487 -0.053 0.000 0.972 323 N HN 0.200 nan 8.380 nan 0.000 0.434 324 C N 0.776 120.031 119.300 -0.075 0.000 2.563 324 C HA 0.227 4.682 4.460 -0.007 0.000 0.307 324 C C 2.032 177.000 174.990 -0.038 0.000 1.371 324 C CA -1.115 57.869 59.018 -0.058 0.000 1.772 324 C CB -0.911 26.787 27.740 -0.071 0.000 2.283 324 C HN 0.406 nan 8.230 nan 0.000 0.570 325 E N 2.275 122.454 120.200 -0.036 0.000 2.070 325 E HA -0.278 4.068 4.350 -0.007 0.000 0.197 325 E C 1.898 178.503 176.600 0.007 0.000 1.004 325 E CA 1.854 58.244 56.400 -0.016 0.000 0.805 325 E CB -0.078 29.612 29.700 -0.016 0.000 0.744 325 E HN 0.806 nan 8.360 nan 0.000 0.451 326 E N -0.009 120.194 120.200 0.004 0.000 2.072 326 E HA -0.143 4.203 4.350 -0.007 0.000 0.191 326 E C 2.473 179.089 176.600 0.027 0.000 0.985 326 E CA 1.209 57.618 56.400 0.015 0.000 0.801 326 E CB -0.149 29.555 29.700 0.007 0.000 0.750 326 E HN 0.354 nan 8.360 nan 0.000 0.452 327 I N 0.860 121.442 120.570 0.020 0.000 2.226 327 I HA -0.284 3.882 4.170 -0.007 0.000 0.245 327 I C 2.333 178.467 176.117 0.029 0.000 1.100 327 I CA 0.830 62.142 61.300 0.019 0.000 1.374 327 I CB -0.174 37.815 38.000 -0.018 0.000 1.057 327 I HN 0.204 nan 8.210 nan 0.000 0.413 328 L N 0.431 121.675 121.223 0.035 0.000 2.083 328 L HA -0.185 4.151 4.340 -0.007 0.000 0.209 328 L C 2.822 179.743 176.870 0.085 0.000 1.083 328 L CA 1.271 56.152 54.840 0.068 0.000 0.752 328 L CB -0.691 41.422 42.059 0.090 0.000 0.899 328 L HN 0.240 nan 8.230 nan 0.000 0.433 329 A N -0.110 122.759 122.820 0.081 0.000 1.930 329 A HA -0.229 4.087 4.320 -0.007 0.000 0.217 329 A C 2.380 180.069 177.584 0.175 0.000 1.175 329 A CA 1.658 53.761 52.037 0.111 0.000 0.627 329 A CB -0.380 18.677 19.000 0.095 0.000 0.815 329 A HN 0.306 nan 8.150 nan 0.000 0.443 330 K N -0.138 120.345 120.400 0.139 0.000 2.211 330 K HA 0.010 4.326 4.320 -0.007 0.000 0.203 330 K C 1.715 178.428 176.600 0.188 0.000 1.050 330 K CA 0.637 57.024 56.287 0.168 0.000 0.945 330 K CB -0.297 32.241 32.500 0.062 0.000 0.732 330 K HN 0.499 nan 8.250 nan 0.000 0.451 331 L N 0.137 121.429 121.223 0.115 0.000 2.051 331 L HA -0.193 4.143 4.340 -0.007 0.000 0.214 331 L C 2.352 179.265 176.870 0.071 0.000 1.076 331 L CA 1.633 56.519 54.840 0.077 0.000 0.758 331 L CB -0.827 41.266 42.059 0.056 0.000 0.890 331 L HN 0.427 nan 8.230 nan 0.000 0.433 332 G N -1.993 106.842 108.800 0.058 0.000 2.625 332 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.214 332 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.214 332 G C 0.861 175.656 174.900 -0.175 0.000 1.132 332 G CA 0.336 45.398 45.100 -0.062 0.000 0.782 332 G HN 0.504 nan 8.290 nan 0.000 0.538 333 H N -0.817 118.266 119.070 0.020 0.000 2.652 333 H HA 0.329 4.880 4.556 -0.008 0.000 0.274 333 H C 1.322 176.657 175.328 0.013 0.000 1.021 333 H CA -0.042 56.016 56.048 0.016 0.000 1.187 333 H CB 0.577 30.348 29.762 0.014 0.000 1.505 333 H HN 0.238 nan 8.280 nan 0.000 0.530 334 S N 1.097 116.858 115.700 0.101 0.000 2.579 334 S HA -0.026 4.439 4.470 -0.007 0.000 0.275 334 S C 0.827 175.451 174.600 0.040 0.000 1.345 334 S CA -0.383 57.854 58.200 0.062 0.000 1.031 334 S CB 0.498 63.724 63.200 0.043 0.000 0.892 334 S HN 0.551 nan 8.310 nan 0.000 0.529 335 D N 1.766 122.185 120.400 0.033 0.000 2.368 335 D HA 0.075 4.711 4.640 -0.007 0.000 0.218 335 D C 0.007 176.318 176.300 0.018 0.000 1.112 335 D CA -0.226 53.788 54.000 0.023 0.000 0.834 335 D CB -0.375 40.438 40.800 0.022 0.000 0.953 335 D HN 0.285 nan 8.370 nan 0.000 0.505 336 N N 1.755 120.466 118.700 0.019 0.000 2.408 336 N HA 0.113 4.849 4.740 -0.007 0.000 0.257 336 N C -1.610 173.908 175.510 0.013 0.000 1.064 336 N CA -1.883 51.176 53.050 0.015 0.000 0.952 336 N CB 1.814 40.311 38.487 0.017 0.000 1.093 336 N HN -0.121 nan 8.380 nan 0.000 0.490 337 P HA -0.069 nan 4.420 nan 0.000 0.226 337 P C 1.475 178.778 177.300 0.006 0.000 1.153 337 P CA 0.675 63.779 63.100 0.007 0.000 0.777 337 P CB 0.524 32.225 31.700 0.003 0.000 0.794 338 L N -1.083 120.144 121.223 0.007 0.000 2.083 338 L HA -0.130 4.206 4.340 -0.007 0.000 0.209 338 L C 2.647 179.518 176.870 0.003 0.000 1.083 338 L CA 1.327 56.171 54.840 0.007 0.000 0.752 338 L CB -0.761 41.305 42.059 0.012 0.000 0.899 338 L HN -0.056 nan 8.230 nan 0.000 0.433 339 L N -1.116 120.110 121.223 0.005 0.000 2.202 339 L HA -0.069 4.267 4.340 -0.007 0.000 0.205 339 L C 2.809 179.690 176.870 0.017 0.000 1.083 339 L CA 1.292 56.133 54.840 0.001 0.000 0.790 339 L CB -0.867 41.195 42.059 0.005 0.000 0.942 339 L HN 0.367 nan 8.230 nan 0.000 0.452 340 T N -2.672 111.893 114.554 0.018 0.000 2.821 340 T HA -0.118 4.228 4.350 -0.007 0.000 0.267 340 T C 1.845 176.566 174.700 0.034 0.000 1.046 340 T CA 1.068 63.180 62.100 0.020 0.000 1.139 340 T CB -0.723 68.151 68.868 0.010 0.000 0.871 340 T HN 0.050 nan 8.240 nan 0.000 0.454 341 V N 2.208 122.141 119.914 0.031 0.000 2.343 341 V HA -0.076 4.040 4.120 -0.007 0.000 0.247 341 V C 3.257 179.407 176.094 0.094 0.000 1.051 341 V CA 1.612 63.938 62.300 0.045 0.000 1.036 341 V CB -1.434 30.402 31.823 0.022 0.000 0.654 341 V HN 0.697 nan 8.190 nan 0.000 0.451 342 A N -0.106 122.768 122.820 0.090 0.000 1.902 342 A HA -0.269 4.047 4.320 -0.007 0.000 0.217 342 A C 2.225 179.960 177.584 0.252 0.000 1.181 342 A CA 2.303 54.442 52.037 0.170 0.000 0.623 342 A CB -0.510 18.463 19.000 -0.045 0.000 0.818 342 A HN 0.451 nan 8.150 nan 0.000 0.443 343 K N 0.119 120.606 120.400 0.145 0.000 2.032 343 K HA -0.167 4.149 4.320 -0.007 0.000 0.209 343 K C 2.026 178.708 176.600 0.137 0.000 1.048 343 K CA 2.125 58.498 56.287 0.143 0.000 0.927 343 K CB -0.230 32.319 32.500 0.082 0.000 0.712 343 K HN 0.334 nan 8.250 nan 0.000 0.441 344 K N 0.013 120.476 120.400 0.104 0.000 2.062 344 K HA -0.038 4.278 4.320 -0.007 0.000 0.205 344 K C 1.921 178.577 176.600 0.095 0.000 1.051 344 K CA 1.054 57.391 56.287 0.083 0.000 0.941 344 K CB -0.502 32.033 32.500 0.058 0.000 0.719 344 K HN 0.156 nan 8.250 nan 0.000 0.440 345 L N 1.419 122.715 121.223 0.122 0.000 2.017 345 L HA -0.117 4.219 4.340 -0.007 0.000 0.208 345 L C 2.211 179.127 176.870 0.077 0.000 1.073 345 L CA 1.926 56.825 54.840 0.098 0.000 0.745 345 L CB -0.690 41.464 42.059 0.159 0.000 0.894 345 L HN 0.358 nan 8.230 nan 0.000 0.432 346 E N -0.271 120.023 120.200 0.157 0.000 2.085 346 E HA -0.304 4.042 4.350 -0.007 0.000 0.194 346 E C 2.051 178.708 176.600 0.095 0.000 0.994 346 E CA 1.644 58.094 56.400 0.084 0.000 0.801 346 E CB -0.084 29.718 29.700 0.170 0.000 0.743 346 E HN 0.732 nan 8.360 nan 0.000 0.453 347 E N 0.066 120.331 120.200 0.107 0.000 2.051 347 E HA -0.179 4.167 4.350 -0.007 0.000 0.192 347 E C 2.168 178.819 176.600 0.085 0.000 0.991 347 E CA 1.011 57.467 56.400 0.094 0.000 0.799 347 E CB -0.005 29.745 29.700 0.084 0.000 0.748 347 E HN 0.201 nan 8.360 nan 0.000 0.449 348 I N 1.409 122.024 120.570 0.076 0.000 2.252 348 I HA -0.160 4.006 4.170 -0.007 0.000 0.245 348 I C 2.671 178.854 176.117 0.111 0.000 1.102 348 I CA 1.236 62.588 61.300 0.087 0.000 1.385 348 I CB -1.674 36.373 38.000 0.079 0.000 1.064 348 I HN 0.151 nan 8.210 nan 0.000 0.414 349 A N 0.654 123.487 122.820 0.020 0.000 1.933 349 A HA -0.150 4.166 4.320 -0.007 0.000 0.218 349 A C 2.119 179.766 177.584 0.104 0.000 1.175 349 A CA 1.244 53.225 52.037 -0.093 0.000 0.628 349 A CB -0.722 17.910 19.000 -0.612 0.000 0.814 349 A HN 0.321 nan 8.150 nan 0.000 0.444 350 L N -0.427 120.865 121.223 0.115 0.000 2.465 350 L HA -0.034 4.302 4.340 -0.007 0.000 0.224 350 L C 2.065 179.027 176.870 0.153 0.000 1.145 350 L CA 1.417 56.348 54.840 0.152 0.000 0.834 350 L CB -0.507 41.633 42.059 0.136 0.000 0.944 350 L HN 0.491 nan 8.230 nan 0.000 0.451 351 Q N -1.948 117.943 119.800 0.153 0.000 2.247 351 Q HA 0.081 4.417 4.340 -0.007 0.000 0.211 351 Q C 0.042 176.133 176.000 0.151 0.000 0.861 351 Q CA -0.202 55.680 55.803 0.132 0.000 0.949 351 Q CB 0.892 29.691 28.738 0.101 0.000 1.115 351 Q HN 0.250 nan 8.270 nan 0.000 0.507 352 D N 1.220 121.757 120.400 0.229 0.000 2.295 352 D HA 0.019 4.655 4.640 -0.007 0.000 0.248 352 D C 0.404 176.810 176.300 0.176 0.000 1.154 352 D CA 0.156 54.285 54.000 0.215 0.000 0.857 352 D CB 1.152 42.152 40.800 0.334 0.000 1.117 352 D HN 0.094 nan 8.370 nan 0.000 0.468 353 E N 2.671 122.933 120.200 0.103 0.000 2.085 353 E HA -0.215 4.131 4.350 -0.007 0.000 0.194 353 E C 1.581 178.218 176.600 0.062 0.000 0.994 353 E CA 0.907 57.354 56.400 0.080 0.000 0.801 353 E CB -0.104 29.629 29.700 0.056 0.000 0.743 353 E HN 0.596 nan 8.360 nan 0.000 0.453 354 F N 0.874 120.736 119.950 -0.146 0.000 2.091 354 F HA -0.273 4.249 4.527 -0.008 0.000 0.299 354 F C 1.791 177.469 175.800 -0.204 0.000 1.103 354 F CA 1.519 59.372 58.000 -0.245 0.000 1.228 354 F CB -0.175 38.557 39.000 -0.448 0.000 0.984 354 F HN -0.099 nan 8.300 nan 0.000 0.477 355 F N 0.642 120.694 119.950 0.169 0.000 2.113 355 F HA -0.125 4.399 4.527 -0.003 0.000 0.297 355 F C 2.305 178.099 175.800 -0.011 0.000 1.103 355 F CA 1.407 59.431 58.000 0.039 0.000 1.248 355 F CB -1.232 37.831 39.000 0.106 0.000 0.999 355 F HN -0.043 nan 8.300 nan 0.000 0.475 356 I N 0.131 120.837 120.570 0.226 0.000 2.127 356 I HA -0.308 3.858 4.170 -0.007 0.000 0.241 356 I C 2.242 178.411 176.117 0.086 0.000 1.075 356 I CA 1.710 63.108 61.300 0.162 0.000 1.334 356 I CB -0.588 37.494 38.000 0.136 0.000 1.040 356 I HN 0.170 nan 8.210 nan 0.000 0.405 357 E N 0.378 120.584 120.200 0.011 0.000 2.204 357 E HA -0.158 4.188 4.350 -0.007 0.000 0.195 357 E C 1.770 178.330 176.600 -0.068 0.000 0.990 357 E CA 0.708 57.090 56.400 -0.030 0.000 0.821 357 E CB 0.003 29.666 29.700 -0.061 0.000 0.750 357 E HN 0.458 nan 8.360 nan 0.000 0.477 358 R N 0.395 120.814 120.500 -0.135 0.000 2.388 358 R HA 0.089 4.425 4.340 -0.007 0.000 0.247 358 R C -0.230 176.052 176.300 -0.030 0.000 0.931 358 R CA -0.046 55.963 56.100 -0.152 0.000 1.082 358 R CB 0.468 30.544 30.300 -0.372 0.000 1.135 358 R HN -0.113 nan 8.270 nan 0.000 0.525 359 K N 0.137 120.576 120.400 0.065 0.000 3.129 359 K HA -0.150 4.165 4.320 -0.007 0.000 0.273 359 K C -0.498 176.072 176.600 -0.052 0.000 1.123 359 K CA 0.426 56.815 56.287 0.170 0.000 0.800 359 K CB -1.524 31.098 32.500 0.203 0.000 1.238 359 K HN 0.115 nan 8.250 nan 0.000 0.492 360 L N 2.028 123.259 121.223 0.013 0.000 2.796 360 L HA 0.242 4.578 4.340 -0.007 0.000 0.235 360 L C 0.352 177.251 176.870 0.049 0.000 1.344 360 L CA -0.212 54.600 54.840 -0.047 0.000 1.245 360 L CB -1.361 40.789 42.059 0.151 0.000 1.556 360 L HN 0.127 nan 8.230 nan 0.000 0.423 361 F N -1.343 118.711 119.950 0.173 0.000 2.410 361 F HA 0.506 5.027 4.527 -0.009 0.000 0.334 361 F C 1.152 176.944 175.800 -0.013 0.000 1.134 361 F CA -1.319 56.751 58.000 0.115 0.000 1.227 361 F CB -0.191 38.849 39.000 0.065 0.000 1.194 361 F HN 0.290 nan 8.300 nan 0.000 0.571 362 S N 1.391 117.082 115.700 -0.015 0.000 2.537 362 S HA 0.256 4.721 4.470 -0.007 0.000 0.286 362 S C -0.314 174.259 174.600 -0.044 0.000 1.299 362 S CA -0.785 57.031 58.200 -0.641 0.000 1.067 362 S CB -0.008 62.778 63.200 -0.691 0.000 0.864 362 S HN 0.865 nan 8.310 nan 0.000 0.494 363 N N 0.978 119.594 118.700 -0.141 0.000 2.604 363 N HA 0.276 5.011 4.740 -0.007 0.000 0.297 363 N C 0.626 176.225 175.510 0.148 0.000 1.266 363 N CA -0.989 52.144 53.050 0.138 0.000 0.961 363 N CB 0.274 38.880 38.487 0.199 0.000 1.166 363 N HN 0.323 nan 8.380 nan 0.000 0.601 364 V N -0.223 119.757 119.914 0.109 0.000 2.759 364 V HA -0.143 3.973 4.120 -0.007 0.000 0.256 364 V C 0.695 176.829 176.094 0.067 0.000 1.080 364 V CA 1.779 64.127 62.300 0.080 0.000 1.101 364 V CB -0.823 30.931 31.823 -0.114 0.000 0.698 364 V HN 0.574 nan 8.190 nan 0.000 0.477 365 D N -0.665 119.763 120.400 0.047 0.000 2.194 365 D HA -0.130 4.506 4.640 -0.007 0.000 0.204 365 D C 1.797 178.081 176.300 -0.026 0.000 0.964 365 D CA 1.083 55.094 54.000 0.018 0.000 0.846 365 D CB -0.147 40.688 40.800 0.059 0.000 0.962 365 D HN 0.558 nan 8.370 nan 0.000 0.490 366 F N 0.881 120.693 119.950 -0.229 0.000 2.075 366 F HA -0.264 4.265 4.527 0.003 0.000 0.297 366 F C 1.995 177.574 175.800 -0.368 0.000 1.113 366 F CA 1.485 59.252 58.000 -0.388 0.000 1.218 366 F CB -0.361 38.187 39.000 -0.754 0.000 0.984 366 F HN -0.110 nan 8.300 nan 0.000 0.472 367 Y N -0.153 120.129 120.300 -0.031 0.000 2.263 367 Y HA -0.117 4.428 4.550 -0.008 0.000 0.292 367 Y C 2.773 178.548 175.900 -0.209 0.000 1.130 367 Y CA 1.366 59.397 58.100 -0.116 0.000 1.179 367 Y CB -1.125 37.326 38.460 -0.014 0.000 0.998 367 Y HN -0.016 nan 8.280 nan 0.000 0.532 368 S N -0.173 115.499 115.700 -0.047 0.000 2.368 368 S HA -0.180 4.286 4.470 -0.007 0.000 0.225 368 S C 2.412 176.778 174.600 -0.390 0.000 1.030 368 S CA 1.284 59.379 58.200 -0.174 0.000 0.999 368 S CB -1.007 62.115 63.200 -0.129 0.000 0.844 368 S HN 0.650 nan 8.310 nan 0.000 0.459 369 G N 2.506 111.040 108.800 -0.442 0.000 2.421 369 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.216 369 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.216 369 G C 1.436 176.102 174.900 -0.391 0.000 1.171 369 G CA 0.990 45.713 45.100 -0.628 0.000 0.775 369 G HN 0.638 nan 8.290 nan 0.000 0.543 370 I N -1.676 118.696 120.570 -0.330 0.000 2.439 370 I HA 0.079 4.245 4.170 -0.007 0.000 0.251 370 I C 2.471 178.495 176.117 -0.155 0.000 1.139 370 I CA 0.868 62.032 61.300 -0.228 0.000 1.438 370 I CB -0.297 37.507 38.000 -0.327 0.000 1.085 370 I HN 0.092 nan 8.210 nan 0.000 0.427 371 I N 1.244 121.712 120.570 -0.170 0.000 2.286 371 I HA -0.208 3.958 4.170 -0.007 0.000 0.245 371 I C 2.632 178.647 176.117 -0.169 0.000 1.104 371 I CA 1.244 62.459 61.300 -0.142 0.000 1.397 371 I CB -0.253 37.674 38.000 -0.122 0.000 1.072 371 I HN 0.239 nan 8.210 nan 0.000 0.417 372 L N 0.569 121.659 121.223 -0.222 0.000 2.012 372 L HA -0.244 4.092 4.340 -0.007 0.000 0.210 372 L C 2.624 179.504 176.870 0.016 0.000 1.073 372 L CA 1.370 56.119 54.840 -0.151 0.000 0.748 372 L CB -0.544 41.314 42.059 -0.335 0.000 0.891 372 L HN 0.167 nan 8.230 nan 0.000 0.431 373 K N 0.603 121.046 120.400 0.072 0.000 2.097 373 K HA -0.138 4.178 4.320 -0.007 0.000 0.206 373 K C 1.975 178.592 176.600 0.028 0.000 1.049 373 K CA 1.536 57.912 56.287 0.148 0.000 0.933 373 K CB -0.334 32.274 32.500 0.180 0.000 0.717 373 K HN 0.242 nan 8.250 nan 0.000 0.442 374 A N 0.175 122.974 122.820 -0.036 0.000 2.019 374 A HA -0.085 4.231 4.320 -0.007 0.000 0.219 374 A C 1.879 179.387 177.584 -0.126 0.000 1.164 374 A CA 1.581 53.580 52.037 -0.064 0.000 0.644 374 A CB -0.447 18.509 19.000 -0.074 0.000 0.805 374 A HN 0.393 nan 8.150 nan 0.000 0.449 375 M N -1.247 118.238 119.600 -0.191 0.000 2.494 375 M HA 0.192 4.668 4.480 -0.007 0.000 0.232 375 M C 1.229 177.412 176.300 -0.194 0.000 1.137 375 M CA 0.694 55.802 55.300 -0.319 0.000 1.012 375 M CB 0.268 32.605 32.600 -0.437 0.000 1.567 375 M HN 0.601 nan 8.290 nan 0.000 0.486 376 G N 1.737 110.482 108.800 -0.092 0.000 2.141 376 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.242 376 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.242 376 G C -0.002 174.974 174.900 0.127 0.000 0.982 376 G CA -0.386 44.673 45.100 -0.069 0.000 0.662 376 G HN 0.462 nan 8.290 nan 0.000 0.527 377 I N 3.023 123.703 120.570 0.183 0.000 2.371 377 I HA 0.313 4.479 4.170 -0.007 0.000 0.290 377 I C -1.419 174.841 176.117 0.238 0.000 1.028 377 I CA -2.286 59.152 61.300 0.230 0.000 1.345 377 I CB 1.340 39.485 38.000 0.242 0.000 1.407 377 I HN -0.063 nan 8.210 nan 0.000 0.501 378 P HA 0.163 nan 4.420 nan 0.000 0.276 378 P C -0.093 177.018 177.300 -0.315 0.000 1.244 378 P CA -0.303 62.817 63.100 0.034 0.000 0.801 378 P CB 0.993 32.784 31.700 0.152 0.000 1.006 379 E N 0.832 120.661 120.200 -0.617 0.000 2.160 379 E HA -0.222 4.124 4.350 -0.007 0.000 0.195 379 E C 1.212 177.393 176.600 -0.699 0.000 0.991 379 E CA 1.875 57.511 56.400 -1.273 0.000 0.810 379 E CB -0.527 28.776 29.700 -0.663 0.000 0.742 379 E HN 0.599 nan 8.360 nan 0.000 0.466 380 D N -0.612 119.600 120.400 -0.313 0.000 2.363 380 D HA -0.118 4.518 4.640 -0.007 0.000 0.226 380 D C 1.241 177.447 176.300 -0.156 0.000 1.020 380 D CA 0.562 54.436 54.000 -0.211 0.000 0.892 380 D CB 0.017 40.681 40.800 -0.227 0.000 0.900 380 D HN 0.123 nan 8.370 nan 0.000 0.531 381 M N -0.723 118.851 119.600 -0.045 0.000 2.441 381 M HA 0.194 4.670 4.480 -0.007 0.000 0.244 381 M C 1.301 177.767 176.300 0.275 0.000 1.122 381 M CA -0.024 55.347 55.300 0.118 0.000 1.041 381 M CB -0.388 32.319 32.600 0.178 0.000 1.438 381 M HN 0.071 nan 8.290 nan 0.000 0.484 382 F N 0.854 120.852 119.950 0.080 0.000 2.075 382 F HA -0.229 4.371 4.527 0.123 0.000 0.297 382 F C 2.290 178.153 175.800 0.105 0.000 1.113 382 F CA 1.109 59.150 58.000 0.068 0.000 1.218 382 F CB -0.473 38.568 39.000 0.068 0.000 0.984 382 F HN 0.165 nan 8.300 nan 0.000 0.472 383 T N 0.007 114.784 114.554 0.372 0.000 2.788 383 T HA -0.146 4.200 4.350 -0.007 0.000 0.268 383 T C 2.075 176.890 174.700 0.192 0.000 1.044 383 T CA 0.990 63.272 62.100 0.302 0.000 1.139 383 T CB -0.465 68.577 68.868 0.290 0.000 0.867 383 T HN 0.315 nan 8.240 nan 0.000 0.454 384 A N 1.120 124.032 122.820 0.154 0.000 1.933 384 A HA -0.004 4.311 4.320 -0.007 0.000 0.218 384 A C 2.252 179.866 177.584 0.050 0.000 1.175 384 A CA 1.149 53.233 52.037 0.077 0.000 0.628 384 A CB -0.718 18.326 19.000 0.074 0.000 0.814 384 A HN 0.523 nan 8.150 nan 0.000 0.444 385 I N -1.881 118.740 120.570 0.084 0.000 2.353 385 I HA -0.175 3.991 4.170 -0.007 0.000 0.248 385 I C 2.302 178.409 176.117 -0.017 0.000 1.119 385 I CA 0.996 62.294 61.300 -0.004 0.000 1.417 385 I CB -0.258 37.765 38.000 0.039 0.000 1.078 385 I HN 0.511 nan 8.210 nan 0.000 0.421 386 F N 1.518 121.364 119.950 -0.174 0.000 2.095 386 F HA -0.330 4.172 4.527 -0.042 0.000 0.298 386 F C 2.577 178.232 175.800 -0.242 0.000 1.104 386 F CA 1.179 59.037 58.000 -0.237 0.000 1.232 386 F CB 0.062 38.975 39.000 -0.144 0.000 0.987 386 F HN 0.070 nan 8.300 nan 0.000 0.475 387 A N 0.738 123.557 122.820 -0.002 0.000 1.902 387 A HA -0.205 4.111 4.320 -0.007 0.000 0.217 387 A C 2.151 179.609 177.584 -0.211 0.000 1.181 387 A CA 1.508 53.447 52.037 -0.164 0.000 0.623 387 A CB -1.172 17.858 19.000 0.049 0.000 0.818 387 A HN 0.611 nan 8.150 nan 0.000 0.443 388 L N -0.629 120.492 121.223 -0.170 0.000 1.990 388 L HA -0.234 4.102 4.340 -0.007 0.000 0.213 388 L C 2.751 179.422 176.870 -0.331 0.000 1.072 388 L CA 1.930 56.610 54.840 -0.267 0.000 0.755 388 L CB -0.391 41.416 42.059 -0.421 0.000 0.889 388 L HN 0.391 nan 8.230 nan 0.000 0.432 389 A N -0.247 122.369 122.820 -0.340 0.000 1.897 389 A HA -0.224 4.092 4.320 -0.007 0.000 0.215 389 A C 2.254 179.721 177.584 -0.194 0.000 1.181 389 A CA 1.487 53.346 52.037 -0.296 0.000 0.620 389 A CB -0.540 18.376 19.000 -0.141 0.000 0.821 389 A HN 0.463 nan 8.150 nan 0.000 0.443 390 R N 0.077 120.395 120.500 -0.303 0.000 2.237 390 R HA -0.020 4.316 4.340 -0.007 0.000 0.219 390 R C 1.741 177.539 176.300 -0.838 0.000 1.080 390 R CA 1.787 57.528 56.100 -0.598 0.000 0.995 390 R CB -1.483 28.270 30.300 -0.911 0.000 0.875 390 R HN 0.441 nan 8.270 nan 0.000 0.462 391 T N -0.266 113.962 114.554 -0.544 0.000 2.759 391 T HA -0.194 4.152 4.350 -0.007 0.000 0.269 391 T C 1.727 176.391 174.700 -0.060 0.000 1.042 391 T CA 1.801 63.815 62.100 -0.143 0.000 1.140 391 T CB -0.338 68.519 68.868 -0.018 0.000 0.864 391 T HN 0.581 nan 8.240 nan 0.000 0.455 392 S N 1.220 116.862 115.700 -0.097 0.000 2.356 392 S HA -0.044 4.422 4.470 -0.007 0.000 0.223 392 S C 2.410 176.965 174.600 -0.074 0.000 1.032 392 S CA 1.311 59.460 58.200 -0.085 0.000 1.005 392 S CB -1.190 61.948 63.200 -0.105 0.000 0.867 392 S HN 0.514 nan 8.310 nan 0.000 0.449 393 G N 0.575 109.312 108.800 -0.106 0.000 2.421 393 G HA2 -0.140 3.816 3.960 -0.007 0.000 0.216 393 G HA3 -0.140 3.816 3.960 -0.007 0.000 0.216 393 G C 1.198 176.159 174.900 0.101 0.000 1.171 393 G CA 0.794 45.864 45.100 -0.050 0.000 0.775 393 G HN 0.508 nan 8.290 nan 0.000 0.543 394 W N 0.320 121.633 121.300 0.022 0.000 2.335 394 W HA 0.026 4.676 4.660 -0.016 0.000 0.311 394 W C 2.373 178.916 176.519 0.039 0.000 1.213 394 W CA 0.398 57.761 57.345 0.029 0.000 1.274 394 W CB -1.217 28.242 29.460 -0.001 0.000 1.148 394 W HN 0.194 nan 8.180 nan 0.000 0.498 395 I N 0.254 120.969 120.570 0.241 0.000 2.493 395 I HA -0.212 3.954 4.170 -0.007 0.000 0.254 395 I C 2.284 178.509 176.117 0.181 0.000 1.160 395 I CA 1.525 62.911 61.300 0.142 0.000 1.445 395 I CB -0.551 37.437 38.000 -0.019 0.000 1.086 395 I HN -0.274 nan 8.210 nan 0.000 0.433 396 S N 0.088 115.849 115.700 0.101 0.000 2.387 396 S HA -0.136 4.329 4.470 -0.007 0.000 0.226 396 S C 1.857 176.506 174.600 0.082 0.000 1.026 396 S CA 0.858 59.088 58.200 0.050 0.000 0.972 396 S CB -0.227 62.965 63.200 -0.013 0.000 0.814 396 S HN 0.506 nan 8.310 nan 0.000 0.477 397 Q N -0.271 119.608 119.800 0.131 0.000 2.124 397 Q HA -0.145 4.191 4.340 -0.007 0.000 0.202 397 Q C 1.878 177.949 176.000 0.118 0.000 0.977 397 Q CA 1.178 57.054 55.803 0.121 0.000 0.850 397 Q CB -0.373 28.465 28.738 0.166 0.000 0.901 397 Q HN 0.759 nan 8.270 nan 0.000 0.429 398 W N 1.555 122.855 121.300 0.000 0.000 2.355 398 W HA -0.157 4.500 4.660 -0.005 0.000 0.309 398 W C 1.849 178.342 176.519 -0.044 0.000 1.206 398 W CA 1.234 58.559 57.345 -0.033 0.000 1.284 398 W CB -0.335 29.091 29.460 -0.056 0.000 1.145 398 W HN -0.001 nan 8.180 nan 0.000 0.502 399 I N 0.537 121.112 120.570 0.009 0.000 2.208 399 I HA -0.327 3.839 4.170 -0.007 0.000 0.245 399 I C 2.514 178.474 176.117 -0.262 0.000 1.097 399 I CA 2.105 63.271 61.300 -0.224 0.000 1.363 399 I CB -0.758 37.229 38.000 -0.021 0.000 1.051 399 I HN 0.130 nan 8.210 nan 0.000 0.413 400 E N 0.855 120.972 120.200 -0.138 0.000 2.077 400 E HA -0.284 4.062 4.350 -0.007 0.000 0.193 400 E C 2.331 178.832 176.600 -0.166 0.000 0.989 400 E CA 1.282 57.612 56.400 -0.117 0.000 0.800 400 E CB -0.047 29.624 29.700 -0.049 0.000 0.746 400 E HN 0.312 nan 8.360 nan 0.000 0.452 401 M N 1.125 120.599 119.600 -0.209 0.000 2.086 401 M HA -0.136 4.340 4.480 -0.007 0.000 0.261 401 M C 2.362 178.485 176.300 -0.294 0.000 1.067 401 M CA 1.698 56.867 55.300 -0.218 0.000 1.116 401 M CB -0.447 32.032 32.600 -0.202 0.000 1.348 401 M HN 0.219 nan 8.290 nan 0.000 0.407 402 V N -1.474 118.141 119.914 -0.500 0.000 2.809 402 V HA -0.153 3.963 4.120 -0.007 0.000 0.256 402 V C 1.216 177.135 176.094 -0.293 0.000 1.080 402 V CA 2.115 64.130 62.300 -0.474 0.000 1.102 402 V CB -1.529 29.820 31.823 -0.790 0.000 0.705 402 V HN 0.527 nan 8.190 nan 0.000 0.475 403 N N 0.363 118.912 118.700 -0.252 0.000 2.280 403 N HA 0.061 4.797 4.740 -0.007 0.000 0.192 403 N C 0.274 175.716 175.510 -0.113 0.000 1.109 403 N CA 0.136 53.091 53.050 -0.157 0.000 0.855 403 N CB 0.115 38.521 38.487 -0.135 0.000 0.974 403 N HN 0.485 nan 8.380 nan 0.000 0.482 404 D N 1.415 121.743 120.400 -0.120 0.000 2.348 404 D HA 0.049 4.685 4.640 -0.007 0.000 0.253 404 D C -1.387 174.869 176.300 -0.073 0.000 1.161 404 D CA -2.228 51.720 54.000 -0.087 0.000 0.876 404 D CB 1.324 42.072 40.800 -0.087 0.000 1.160 404 D HN 0.065 nan 8.370 nan 0.000 0.459 405 P HA -0.092 nan 4.420 nan 0.000 0.222 405 P C 0.680 177.955 177.300 -0.041 0.000 1.147 405 P CA 0.620 63.692 63.100 -0.047 0.000 0.790 405 P CB 0.172 31.847 31.700 -0.042 0.000 0.780 406 A N -0.673 122.122 122.820 -0.042 0.000 2.238 406 A HA -0.041 4.275 4.320 -0.007 0.000 0.208 406 A C 1.378 178.940 177.584 -0.036 0.000 1.177 406 A CA 0.031 52.050 52.037 -0.031 0.000 0.804 406 A CB -0.885 18.101 19.000 -0.023 0.000 0.823 406 A HN 0.073 nan 8.150 nan 0.000 0.482 407 Q N 1.449 121.218 119.800 -0.052 0.000 2.320 407 Q HA 0.044 4.380 4.340 -0.007 0.000 0.311 407 Q C -0.402 175.573 176.000 -0.043 0.000 1.083 407 Q CA 1.059 56.825 55.803 -0.061 0.000 1.001 407 Q CB 0.108 28.795 28.738 -0.085 0.000 1.074 407 Q HN 0.725 nan 8.270 nan 0.000 0.379 408 K N 2.621 122.998 120.400 -0.038 0.000 2.575 408 K HA 0.414 4.730 4.320 -0.007 0.000 0.279 408 K C -0.501 176.085 176.600 -0.024 0.000 0.969 408 K CA -0.965 55.307 56.287 -0.025 0.000 0.868 408 K CB 0.607 33.098 32.500 -0.014 0.000 1.457 408 K HN 0.490 nan 8.250 nan 0.000 0.426 409 I N 2.018 122.580 120.570 -0.014 0.000 2.752 409 I HA 0.032 4.198 4.170 -0.007 0.000 0.289 409 I C 0.476 176.583 176.117 -0.016 0.000 1.197 409 I CA 0.602 61.896 61.300 -0.011 0.000 1.432 409 I CB 0.359 38.358 38.000 -0.002 0.000 1.359 409 I HN 0.805 nan 8.210 nan 0.000 0.571 410 G N 5.899 114.686 108.800 -0.023 0.000 2.398 410 G HA2 0.301 4.257 3.960 -0.007 0.000 0.246 410 G HA3 0.301 4.257 3.960 -0.007 0.000 0.246 410 G C -0.312 174.577 174.900 -0.018 0.000 1.289 410 G CA -0.363 44.718 45.100 -0.032 0.000 0.869 410 G HN 0.722 nan 8.290 nan 0.000 0.543 411 R N 2.401 122.890 120.500 -0.019 0.000 2.928 411 R HA 0.333 4.669 4.340 -0.007 0.000 0.248 411 R C -2.548 173.735 176.300 -0.029 0.000 1.796 411 R CA -1.416 54.675 56.100 -0.015 0.000 1.477 411 R CB -0.216 30.078 30.300 -0.011 0.000 1.484 411 R HN 0.436 nan 8.270 nan 0.000 0.623 412 P HA 0.339 nan 4.420 nan 0.000 0.271 412 P C -0.445 176.800 177.300 -0.091 0.000 1.233 412 P CA -0.439 62.660 63.100 -0.001 0.000 0.789 412 P CB 0.590 32.366 31.700 0.125 0.000 0.951 413 R N 0.514 120.894 120.500 -0.201 0.000 2.843 413 R HA 0.543 4.878 4.340 -0.007 0.000 0.232 413 R C 0.189 176.418 176.300 -0.119 0.000 1.305 413 R CA -0.667 55.242 56.100 -0.318 0.000 1.096 413 R CB 0.167 29.858 30.300 -1.015 0.000 1.455 413 R HN 0.691 nan 8.270 nan 0.000 0.520 414 Q N -0.430 119.356 119.800 -0.023 0.000 2.501 414 Q HA 0.589 4.924 4.340 -0.007 0.000 0.288 414 Q C -1.359 174.758 176.000 0.196 0.000 1.051 414 Q CA -1.077 54.788 55.803 0.103 0.000 0.788 414 Q CB 1.641 30.449 28.738 0.116 0.000 1.469 414 Q HN 0.268 nan 8.270 nan 0.000 0.416 415 L N 1.994 123.330 121.223 0.187 0.000 2.262 415 L HA 0.408 4.744 4.340 -0.007 0.000 0.288 415 L C -1.641 175.303 176.870 0.125 0.000 1.035 415 L CA -0.491 54.422 54.840 0.123 0.000 0.820 415 L CB 0.697 42.715 42.059 -0.068 0.000 1.204 415 L HN 0.683 nan 8.230 nan 0.000 0.424 416 Y N 3.597 123.920 120.300 0.038 0.000 2.365 416 Y HA 0.379 4.924 4.550 -0.007 0.000 0.340 416 Y C 0.931 176.833 175.900 0.002 0.000 1.016 416 Y CA 0.311 58.426 58.100 0.024 0.000 1.196 416 Y CB 1.034 39.514 38.460 0.033 0.000 1.167 416 Y HN 0.768 nan 8.280 nan 0.000 0.509 417 T N 1.696 115.921 114.554 -0.547 0.000 3.252 417 T HA 0.423 4.768 4.350 -0.007 0.000 0.286 417 T C 0.681 175.031 174.700 -0.583 0.000 1.013 417 T CA -0.009 61.831 62.100 -0.433 0.000 0.914 417 T CB -0.356 68.377 68.868 -0.226 0.000 1.131 417 T HN 0.724 nan 8.240 nan 0.000 0.529 418 G N 1.278 109.338 108.800 -1.232 0.000 2.508 418 G HA2 0.609 4.565 3.960 -0.007 0.000 0.278 418 G HA3 0.609 4.565 3.960 -0.007 0.000 0.278 418 G C 0.179 174.932 174.900 -0.245 0.000 1.389 418 G CA -0.561 44.122 45.100 -0.694 0.000 1.050 418 G HN 0.681 nan 8.290 nan 0.000 0.522 419 A N -0.362 122.465 122.820 0.012 0.000 2.462 419 A HA 0.525 4.841 4.320 -0.007 0.000 0.243 419 A C 1.108 178.807 177.584 0.192 0.000 1.076 419 A CA 0.526 52.612 52.037 0.082 0.000 0.773 419 A CB -0.365 18.674 19.000 0.065 0.000 1.010 419 A HN 1.252 nan 8.150 nan 0.000 0.493 420 T N 0.942 115.570 114.554 0.123 0.000 2.788 420 T HA 0.324 4.670 4.350 -0.007 0.000 0.280 420 T C 0.233 174.961 174.700 0.046 0.000 0.984 420 T CA -0.664 61.503 62.100 0.112 0.000 0.972 420 T CB -0.088 68.823 68.868 0.072 0.000 1.039 420 T HN 0.596 nan 8.240 nan 0.000 0.530 421 N N 1.787 120.494 118.700 0.011 0.000 2.217 421 N HA 0.182 4.918 4.740 -0.007 0.000 0.268 421 N C 0.047 175.535 175.510 -0.037 0.000 1.290 421 N CA 0.304 53.339 53.050 -0.026 0.000 0.831 421 N CB -0.111 38.356 38.487 -0.033 0.000 1.057 421 N HN 0.705 nan 8.380 nan 0.000 0.481 422 R N 0.428 120.885 120.500 -0.072 0.000 2.739 422 R HA 0.524 4.859 4.340 -0.007 0.000 0.271 422 R C -1.297 174.902 176.300 -0.168 0.000 1.010 422 R CA -1.072 54.976 56.100 -0.088 0.000 0.897 422 R CB 1.293 31.555 30.300 -0.062 0.000 1.236 422 R HN 0.274 nan 8.270 nan 0.000 0.466 423 N N 0.509 119.120 118.700 -0.147 0.000 2.432 423 N HA 0.415 5.151 4.740 -0.007 0.000 0.292 423 N C -0.557 174.846 175.510 -0.177 0.000 1.193 423 N CA -0.610 52.315 53.050 -0.210 0.000 0.878 423 N CB 1.002 39.435 38.487 -0.090 0.000 1.252 423 N HN 0.302 nan 8.380 nan 0.000 0.520 424 F N 0.000 119.955 119.950 0.009 0.000 2.286 424 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 424 F CA 0.000 58.005 58.000 0.008 0.000 1.383 424 F CB 0.000 39.005 39.000 0.007 0.000 1.145 424 F HN 0.000 nan 8.300 nan 0.000 0.574