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 2ot3_1_B DATA FIRST_RESID 17 DATA SEQUENCE AYSFKVVLLG EGCVGKTSLV LRYCXXXXXX XXXTTLQASF LTKKLNIGGK DATA SEQUENCE RVNLAIWDTA GQERFHALGP IYYRDSNGAI LVYDITDEDS FQKVKNWVKE DATA SEQUENCE LRKMLGNEIC LCIVGNKIDL EKERHVSIQE AESYAESVGA KHYHTSAKQN DATA SEQUENCE KGIEELFLDL CKRMIE 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.407 177.584 -0.294 0.000 1.274 17 A CA 0.000 51.900 52.037 -0.229 0.000 0.836 17 A CB 0.000 18.792 19.000 -0.347 0.000 0.831 18 Y N 1.985 122.166 120.300 -0.198 0.000 2.442 18 Y HA 0.545 5.097 4.550 0.004 0.000 0.330 18 Y C 0.726 176.307 175.900 -0.532 0.000 1.129 18 Y CA 0.586 58.411 58.100 -0.458 0.000 1.365 18 Y CB 0.870 38.967 38.460 -0.606 0.000 1.233 18 Y HN 0.148 nan 8.280 nan 0.000 0.529 19 S N 4.195 119.634 115.700 -0.435 0.000 2.552 19 S HA 0.607 5.079 4.470 0.004 0.000 0.314 19 S C -1.388 173.020 174.600 -0.321 0.000 1.099 19 S CA -0.628 57.401 58.200 -0.285 0.000 1.070 19 S CB 0.154 63.301 63.200 -0.088 0.000 0.998 19 S HN 0.338 nan 8.310 nan 0.000 0.474 20 F N 2.548 122.554 119.950 0.094 0.000 2.482 20 F HA 0.481 5.011 4.527 0.004 0.000 0.331 20 F C 0.301 176.117 175.800 0.027 0.000 1.115 20 F CA -1.200 56.829 58.000 0.048 0.000 0.955 20 F CB 1.408 40.427 39.000 0.031 0.000 1.136 20 F HN 0.327 nan 8.300 nan 0.000 0.452 21 K N 3.159 123.653 120.400 0.156 0.000 2.248 21 K HA 0.653 4.975 4.320 0.004 0.000 0.281 21 K C -1.609 174.939 176.600 -0.087 0.000 1.054 21 K CA -0.281 55.960 56.287 -0.076 0.000 0.903 21 K CB 0.932 33.227 32.500 -0.341 0.000 1.077 21 K HN 0.535 nan 8.250 nan 0.000 0.474 22 V N 6.014 125.900 119.914 -0.048 0.000 2.407 22 V HA 0.191 4.314 4.120 0.004 0.000 0.291 22 V C -0.262 175.833 176.094 0.002 0.000 1.018 22 V CA -1.011 61.274 62.300 -0.026 0.000 0.842 22 V CB 1.386 33.233 31.823 0.040 0.000 0.996 22 V HN 0.658 nan 8.190 nan 0.000 0.426 23 V N 3.933 123.821 119.914 -0.043 0.000 2.649 23 V HA 0.656 4.779 4.120 0.004 0.000 0.292 23 V C -0.374 175.694 176.094 -0.044 0.000 1.055 23 V CA -0.567 61.741 62.300 0.014 0.000 1.023 23 V CB 1.426 33.278 31.823 0.048 0.000 0.992 23 V HN 0.656 nan 8.190 nan 0.000 0.480 24 L N 5.454 126.656 121.223 -0.036 0.000 2.287 24 L HA 0.740 5.083 4.340 0.004 0.000 0.287 24 L C -0.738 176.016 176.870 -0.194 0.000 1.022 24 L CA -0.100 54.688 54.840 -0.086 0.000 0.814 24 L CB 1.004 43.055 42.059 -0.015 0.000 1.217 24 L HN 0.720 nan 8.230 nan 0.000 0.420 25 L N 5.016 126.074 121.223 -0.275 0.000 2.346 25 L HA 1.031 5.374 4.340 0.004 0.000 0.274 25 L C 0.275 176.910 176.870 -0.391 0.000 1.007 25 L CA -0.077 54.436 54.840 -0.545 0.000 0.818 25 L CB 1.895 43.419 42.059 -0.893 0.000 1.284 25 L HN 0.787 nan 8.230 nan 0.000 0.424 26 G N 1.049 109.597 108.800 -0.420 0.000 2.312 26 G HA2 0.106 4.068 3.960 0.004 0.000 0.347 26 G HA3 0.106 4.068 3.960 0.004 0.000 0.347 26 G C -1.409 173.599 174.900 0.179 0.000 1.564 26 G CA -0.963 44.200 45.100 0.104 0.000 0.981 26 G HN 0.448 nan 8.290 nan 0.000 0.678 27 E N -0.161 120.221 120.200 0.303 0.000 2.373 27 E HA 0.419 4.772 4.350 0.004 0.000 0.263 27 E C 1.717 178.399 176.600 0.136 0.000 1.073 27 E CA 0.144 56.670 56.400 0.210 0.000 0.894 27 E CB 1.144 30.965 29.700 0.203 0.000 1.008 27 E HN 0.759 nan 8.360 nan 0.000 0.420 28 G N 1.405 110.271 108.800 0.110 0.000 2.545 28 G HA2 -0.360 3.603 3.960 0.004 0.000 0.222 28 G HA3 -0.360 3.603 3.960 0.004 0.000 0.222 28 G C 1.551 176.494 174.900 0.072 0.000 1.126 28 G CA 1.347 46.496 45.100 0.081 0.000 0.754 28 G HN 0.762 nan 8.290 nan 0.000 0.583 29 C N 0.561 119.908 119.300 0.078 0.000 2.472 29 C HA 0.247 4.709 4.460 0.004 0.000 0.278 29 C C 2.719 177.747 174.990 0.063 0.000 1.447 29 C CA 0.412 59.468 59.018 0.063 0.000 1.773 29 C CB -1.373 26.403 27.740 0.060 0.000 1.793 29 C HN 0.452 nan 8.230 nan 0.000 0.544 30 V N -0.787 119.175 119.914 0.081 0.000 3.573 30 V HA 0.490 4.612 4.120 0.004 0.000 0.270 30 V C 1.606 177.724 176.094 0.040 0.000 1.221 30 V CA 1.044 63.387 62.300 0.073 0.000 1.163 30 V CB -1.353 30.541 31.823 0.120 0.000 0.847 30 V HN 1.219 nan 8.190 nan 0.000 0.468 31 G N 1.765 110.590 108.800 0.040 0.000 2.137 31 G HA2 -0.352 3.610 3.960 0.004 0.000 0.237 31 G HA3 -0.352 3.610 3.960 0.004 0.000 0.237 31 G C 0.744 175.660 174.900 0.027 0.000 1.002 31 G CA 0.676 45.793 45.100 0.028 0.000 0.702 31 G HN 0.841 nan 8.290 nan 0.000 0.515 32 K N -1.111 119.309 120.400 0.033 0.000 2.152 32 K HA -0.059 4.264 4.320 0.004 0.000 0.206 32 K C 2.090 178.713 176.600 0.039 0.000 1.048 32 K CA 1.995 58.299 56.287 0.029 0.000 0.933 32 K CB -0.475 32.038 32.500 0.022 0.000 0.721 32 K HN 0.243 nan 8.250 nan 0.000 0.447 33 T N 0.655 115.231 114.554 0.038 0.000 2.812 33 T HA -0.123 4.230 4.350 0.004 0.000 0.264 33 T C 2.059 176.782 174.700 0.039 0.000 1.042 33 T CA 1.441 63.564 62.100 0.037 0.000 1.140 33 T CB -0.286 68.601 68.868 0.033 0.000 0.870 33 T HN 0.433 nan 8.240 nan 0.000 0.445 34 S N 0.837 116.558 115.700 0.035 0.000 2.383 34 S HA -0.052 4.421 4.470 0.004 0.000 0.229 34 S C 1.999 176.628 174.600 0.049 0.000 1.030 34 S CA 0.948 59.168 58.200 0.034 0.000 1.002 34 S CB -0.505 62.712 63.200 0.028 0.000 0.829 34 S HN 0.445 nan 8.310 nan 0.000 0.467 35 L N 0.958 122.216 121.223 0.059 0.000 1.994 35 L HA -0.051 4.291 4.340 0.004 0.000 0.208 35 L C 2.251 179.211 176.870 0.150 0.000 1.071 35 L CA 1.597 56.491 54.840 0.090 0.000 0.745 35 L CB -0.314 41.784 42.059 0.064 0.000 0.892 35 L HN 0.234 nan 8.230 nan 0.000 0.431 36 V N -0.110 119.887 119.914 0.140 0.000 2.548 36 V HA -0.252 3.870 4.120 0.004 0.000 0.249 36 V C 2.372 178.497 176.094 0.052 0.000 1.055 36 V CA 1.408 63.791 62.300 0.138 0.000 1.065 36 V CB -0.327 31.573 31.823 0.128 0.000 0.681 36 V HN 0.386 nan 8.190 nan 0.000 0.462 37 L N -0.716 120.529 121.223 0.036 0.000 2.017 37 L HA -0.172 4.171 4.340 0.004 0.000 0.208 37 L C 2.800 179.672 176.870 0.003 0.000 1.073 37 L CA 1.336 56.179 54.840 0.004 0.000 0.745 37 L CB -0.536 41.527 42.059 0.006 0.000 0.894 37 L HN 0.206 nan 8.230 nan 0.000 0.432 38 R N -0.538 119.984 120.500 0.037 0.000 2.133 38 R HA -0.267 4.075 4.340 0.004 0.000 0.245 38 R C 2.154 178.486 176.300 0.054 0.000 1.137 38 R CA 2.017 58.147 56.100 0.049 0.000 0.947 38 R CB -1.076 29.273 30.300 0.081 0.000 0.865 38 R HN 0.305 nan 8.270 nan 0.000 0.437 39 Y N -0.224 120.011 120.300 -0.108 0.000 2.163 39 Y HA -0.052 4.500 4.550 0.004 0.000 0.288 39 Y C 0.841 176.590 175.900 -0.251 0.000 1.136 39 Y CA 0.363 58.320 58.100 -0.239 0.000 1.147 39 Y CB -0.067 38.044 38.460 -0.581 0.000 0.987 39 Y HN 0.060 nan 8.280 nan 0.000 0.509 51 T N 3.492 118.041 114.554 -0.009 0.000 2.822 51 T HA 0.288 4.641 4.350 0.004 0.000 0.288 51 T C 1.553 176.251 174.700 -0.003 0.000 0.991 51 T CA 0.189 62.284 62.100 -0.009 0.000 1.176 51 T CB 1.021 69.882 68.868 -0.011 0.000 0.951 51 T HN 0.403 nan 8.240 nan 0.000 0.526 52 L N 2.837 124.060 121.223 -0.001 0.000 2.027 52 L HA 0.029 4.371 4.340 0.004 0.000 0.206 52 L C 0.850 177.724 176.870 0.006 0.000 1.074 52 L CA 1.717 56.559 54.840 0.002 0.000 0.745 52 L CB -0.320 41.740 42.059 0.002 0.000 0.898 52 L HN 0.890 nan 8.230 nan 0.000 0.433 53 Q N -2.300 117.506 119.800 0.009 0.000 2.462 53 Q HA 0.690 5.032 4.340 0.004 0.000 0.285 53 Q C -0.771 175.239 176.000 0.015 0.000 1.035 53 Q CA -0.194 55.618 55.803 0.015 0.000 0.799 53 Q CB 1.424 30.174 28.738 0.020 0.000 1.452 53 Q HN 0.021 nan 8.270 nan 0.000 0.404 54 A N 0.570 123.401 122.820 0.018 0.000 2.616 54 A HA 0.453 4.776 4.320 0.004 0.000 0.294 54 A C 0.237 177.834 177.584 0.022 0.000 1.091 54 A CA -0.054 51.992 52.037 0.014 0.000 0.971 54 A CB -0.072 18.936 19.000 0.013 0.000 1.222 54 A HN 0.584 nan 8.150 nan 0.000 0.521 55 S N -0.783 114.940 115.700 0.038 0.000 2.468 55 S HA 0.308 4.780 4.470 0.004 0.000 0.226 55 S C -0.072 174.583 174.600 0.091 0.000 1.051 55 S CA 0.233 58.463 58.200 0.051 0.000 0.943 55 S CB 0.026 63.252 63.200 0.042 0.000 0.810 55 S HN 0.607 nan 8.310 nan 0.000 0.509 56 F N 2.043 121.947 119.950 -0.076 0.000 2.507 56 F HA 0.666 5.196 4.527 0.005 0.000 0.328 56 F C -1.420 174.351 175.800 -0.048 0.000 1.136 56 F CA -0.985 56.949 58.000 -0.109 0.000 0.930 56 F CB 0.809 39.681 39.000 -0.214 0.000 1.166 56 F HN -0.108 nan 8.300 nan 0.000 0.436 57 L N 4.979 125.800 121.223 -0.670 0.000 2.409 57 L HA 0.694 5.036 4.340 0.004 0.000 0.262 57 L C -0.714 175.841 176.870 -0.525 0.000 0.992 57 L CA -0.779 53.800 54.840 -0.434 0.000 0.817 57 L CB 2.908 44.850 42.059 -0.194 0.000 1.350 57 L HN 0.711 nan 8.230 nan 0.000 0.411 58 T N -0.947 113.403 114.554 -0.339 0.000 2.906 58 T HA 0.749 5.101 4.350 0.004 0.000 0.295 58 T C -0.891 173.711 174.700 -0.165 0.000 1.075 58 T CA -0.955 61.006 62.100 -0.231 0.000 1.005 58 T CB 2.827 71.603 68.868 -0.153 0.000 1.136 58 T HN 0.395 nan 8.240 nan 0.000 0.498 59 K N -0.079 120.258 120.400 -0.106 0.000 2.513 59 K HA 0.658 4.980 4.320 0.004 0.000 0.251 59 K C -1.057 175.518 176.600 -0.042 0.000 0.939 59 K CA -0.408 55.803 56.287 -0.126 0.000 0.793 59 K CB 1.630 34.020 32.500 -0.183 0.000 1.241 59 K HN 0.951 nan 8.250 nan 0.000 0.431 60 K N 3.973 124.344 120.400 -0.048 0.000 2.234 60 K HA 0.615 4.937 4.320 0.004 0.000 0.277 60 K C -0.773 175.827 176.600 -0.000 0.000 1.038 60 K CA -0.376 55.906 56.287 -0.008 0.000 0.888 60 K CB 0.048 32.541 32.500 -0.011 0.000 1.091 60 K HN 0.540 nan 8.250 nan 0.000 0.467 61 L N 1.538 122.785 121.223 0.040 0.000 2.341 61 L HA 0.586 4.928 4.340 0.004 0.000 0.267 61 L C -0.369 176.540 176.870 0.065 0.000 1.009 61 L CA -1.481 53.393 54.840 0.057 0.000 0.819 61 L CB 2.464 44.583 42.059 0.101 0.000 1.323 61 L HN 0.593 nan 8.230 nan 0.000 0.425 62 N N 2.553 121.289 118.700 0.059 0.000 2.442 62 N HA 0.619 5.361 4.740 0.004 0.000 0.274 62 N C -1.243 174.307 175.510 0.068 0.000 1.002 62 N CA -0.212 52.876 53.050 0.063 0.000 0.910 62 N CB 2.279 40.793 38.487 0.044 0.000 1.244 62 N HN 0.450 nan 8.380 nan 0.000 0.492 63 I N -0.030 120.588 120.570 0.081 0.000 2.468 63 I HA 0.323 4.496 4.170 0.004 0.000 0.284 63 I C 0.853 177.014 176.117 0.073 0.000 1.038 63 I CA -0.761 60.583 61.300 0.073 0.000 1.083 63 I CB 1.805 39.848 38.000 0.071 0.000 1.223 63 I HN 0.606 nan 8.210 nan 0.000 0.443 64 G N 4.267 113.102 108.800 0.058 0.000 2.338 64 G HA2 -0.098 3.865 3.960 0.004 0.000 0.296 64 G HA3 -0.098 3.865 3.960 0.004 0.000 0.296 64 G C 1.030 175.967 174.900 0.061 0.000 1.040 64 G CA 0.588 45.721 45.100 0.055 0.000 1.004 64 G HN 1.579 nan 8.290 nan 0.000 0.509 65 G N -2.228 106.605 108.800 0.055 0.000 2.200 65 G HA2 0.232 4.194 3.960 0.004 0.000 0.267 65 G HA3 0.232 4.194 3.960 0.004 0.000 0.267 65 G C 0.550 175.490 174.900 0.066 0.000 0.993 65 G CA 1.937 47.068 45.100 0.051 0.000 0.701 65 G HN 2.205 nan 8.290 nan 0.000 0.524 66 K N -0.682 119.776 120.400 0.096 0.000 2.185 66 K HA 0.942 5.264 4.320 0.004 0.000 0.269 66 K C 0.165 176.850 176.600 0.141 0.000 0.987 66 K CA 0.638 57.009 56.287 0.141 0.000 0.865 66 K CB 0.676 33.321 32.500 0.243 0.000 1.090 66 K HN 1.568 nan 8.250 nan 0.000 0.450 67 R N 0.642 121.211 120.500 0.116 0.000 2.390 67 R HA 0.653 4.996 4.340 0.004 0.000 0.291 67 R C -0.452 175.925 176.300 0.129 0.000 1.070 67 R CA -0.261 55.893 56.100 0.090 0.000 1.014 67 R CB 0.566 30.890 30.300 0.040 0.000 1.007 67 R HN 0.717 nan 8.270 nan 0.000 0.466 68 V N 3.450 123.430 119.914 0.110 0.000 2.525 68 V HA 0.298 4.421 4.120 0.004 0.000 0.299 68 V C -0.701 175.440 176.094 0.078 0.000 1.034 68 V CA -1.048 61.321 62.300 0.116 0.000 0.863 68 V CB 1.864 33.797 31.823 0.183 0.000 0.999 68 V HN 1.025 nan 8.190 nan 0.000 0.423 69 N N 4.274 122.996 118.700 0.037 0.000 2.439 69 N HA 0.525 5.267 4.740 0.004 0.000 0.249 69 N C -0.892 174.677 175.510 0.098 0.000 1.003 69 N CA -0.486 52.594 53.050 0.049 0.000 0.942 69 N CB 1.521 40.026 38.487 0.030 0.000 1.115 69 N HN 0.489 nan 8.380 nan 0.000 0.505 70 L N 2.743 124.037 121.223 0.119 0.000 2.282 70 L HA 0.690 5.033 4.340 0.004 0.000 0.288 70 L C -0.715 176.215 176.870 0.100 0.000 1.033 70 L CA -0.573 54.364 54.840 0.161 0.000 0.807 70 L CB 0.890 43.056 42.059 0.178 0.000 1.209 70 L HN 0.556 nan 8.230 nan 0.000 0.423 71 A N 6.577 129.486 122.820 0.149 0.000 2.304 71 A HA 0.694 5.017 4.320 0.004 0.000 0.314 71 A C -0.901 176.801 177.584 0.197 0.000 1.187 71 A CA -0.567 51.536 52.037 0.111 0.000 0.810 71 A CB 0.494 19.734 19.000 0.399 0.000 1.183 71 A HN 0.536 nan 8.150 nan 0.000 0.487 72 I N 2.249 122.839 120.570 0.034 0.000 2.304 72 I HA 0.195 4.368 4.170 0.004 0.000 0.291 72 I C -1.146 175.125 176.117 0.257 0.000 1.018 72 I CA -0.551 60.837 61.300 0.148 0.000 1.260 72 I CB 0.443 38.487 38.000 0.073 0.000 1.390 72 I HN 0.647 nan 8.210 nan 0.000 0.475 73 W N 4.736 126.061 121.300 0.042 0.000 2.288 73 W HA 0.287 4.951 4.660 0.006 0.000 0.325 73 W C 0.449 176.974 176.519 0.010 0.000 1.019 73 W CA -0.891 56.527 57.345 0.122 0.000 1.403 73 W CB 0.228 29.798 29.460 0.185 0.000 1.226 73 W HN 0.393 nan 8.180 nan 0.000 0.391 74 D N 1.994 122.481 120.400 0.146 0.000 2.424 74 D HA 0.155 4.798 4.640 0.004 0.000 0.244 74 D C 0.235 176.424 176.300 -0.185 0.000 1.134 74 D CA 0.593 54.592 54.000 -0.003 0.000 0.881 74 D CB 1.006 41.806 40.800 -0.001 0.000 1.191 74 D HN 0.250 nan 8.370 nan 0.000 0.445 75 T N 0.272 114.602 114.554 -0.372 0.000 2.856 75 T HA 0.707 5.059 4.350 0.004 0.000 0.283 75 T C -0.145 174.306 174.700 -0.415 0.000 1.008 75 T CA -1.043 60.526 62.100 -0.886 0.000 0.997 75 T CB 1.533 69.812 68.868 -0.980 0.000 0.992 75 T HN 0.398 nan 8.240 nan 0.000 0.454 76 A N 1.797 124.465 122.820 -0.254 0.000 2.491 76 A HA 0.545 4.867 4.320 0.004 0.000 0.261 76 A C 1.434 179.145 177.584 0.212 0.000 1.101 76 A CA -0.078 51.998 52.037 0.065 0.000 0.772 76 A CB -0.453 18.571 19.000 0.040 0.000 1.043 76 A HN 1.245 nan 8.150 nan 0.000 0.501 77 G N 1.814 110.755 108.800 0.234 0.000 2.939 77 G HA2 0.138 4.101 3.960 0.004 0.000 0.210 77 G HA3 0.138 4.101 3.960 0.004 0.000 0.210 77 G C 0.597 175.750 174.900 0.422 0.000 1.160 77 G CA -0.107 45.198 45.100 0.341 0.000 0.770 77 G HN 0.802 nan 8.290 nan 0.000 0.543 78 Q N 0.202 120.225 119.800 0.372 0.000 2.361 78 Q HA 0.150 4.493 4.340 0.004 0.000 0.276 78 Q C 1.304 177.408 176.000 0.173 0.000 1.022 78 Q CA -0.112 55.822 55.803 0.218 0.000 0.898 78 Q CB 1.102 29.898 28.738 0.096 0.000 1.246 78 Q HN 0.261 nan 8.270 nan 0.000 0.410 79 E N 2.917 123.162 120.200 0.074 0.000 2.097 79 E HA -0.279 4.074 4.350 0.004 0.000 0.196 79 E C 1.616 178.224 176.600 0.013 0.000 1.000 79 E CA 2.135 58.562 56.400 0.045 0.000 0.804 79 E CB 0.022 29.710 29.700 -0.021 0.000 0.740 79 E HN 0.645 nan 8.360 nan 0.000 0.454 80 R N -0.708 119.692 120.500 -0.167 0.000 2.211 80 R HA -0.135 4.208 4.340 0.004 0.000 0.240 80 R C 0.864 177.013 176.300 -0.252 0.000 1.144 80 R CA 1.466 57.391 56.100 -0.292 0.000 0.992 80 R CB -0.612 29.380 30.300 -0.514 0.000 0.869 80 R HN 0.169 nan 8.270 nan 0.000 0.462 81 F N 0.148 120.196 119.950 0.164 0.000 2.639 81 F HA 0.218 4.746 4.527 0.001 0.000 0.300 81 F C 1.647 177.576 175.800 0.217 0.000 1.109 81 F CA -0.875 57.228 58.000 0.171 0.000 1.335 81 F CB -0.290 38.821 39.000 0.185 0.000 1.014 81 F HN 0.068 nan 8.300 nan 0.000 0.537 82 H N 1.124 120.344 119.070 0.251 0.000 2.387 82 H HA -0.080 4.478 4.556 0.004 0.000 0.299 82 H C 2.102 177.556 175.328 0.211 0.000 1.099 82 H CA 1.591 57.786 56.048 0.245 0.000 1.315 82 H CB 0.170 30.027 29.762 0.159 0.000 1.380 82 H HN 0.152 nan 8.280 nan 0.000 0.513 83 A N 0.039 122.861 122.820 0.004 0.000 2.206 83 A HA 0.078 4.400 4.320 0.004 0.000 0.211 83 A C 2.080 179.633 177.584 -0.052 0.000 1.158 83 A CA 0.682 52.667 52.037 -0.087 0.000 0.761 83 A CB -0.472 18.528 19.000 -0.001 0.000 0.801 83 A HN 0.486 nan 8.150 nan 0.000 0.473 84 L N -1.525 119.708 121.223 0.016 0.000 2.477 84 L HA 0.105 4.448 4.340 0.004 0.000 0.220 84 L C 2.593 179.397 176.870 -0.110 0.000 1.106 84 L CA 0.428 55.249 54.840 -0.032 0.000 0.851 84 L CB -0.712 41.355 42.059 0.013 0.000 0.994 84 L HN 0.411 nan 8.230 nan 0.000 0.462 85 G N 2.154 110.877 108.800 -0.127 0.000 2.681 85 G HA2 -0.264 3.698 3.960 0.004 0.000 0.220 85 G HA3 -0.264 3.698 3.960 0.004 0.000 0.220 85 G C -0.612 173.639 174.900 -1.081 0.000 1.210 85 G CA 1.134 45.858 45.100 -0.627 0.000 0.783 85 G HN 0.283 nan 8.290 nan 0.000 0.609 86 P HA -0.139 nan 4.420 nan 0.000 0.216 86 P C 1.972 179.191 177.300 -0.135 0.000 1.154 86 P CA 1.132 64.140 63.100 -0.153 0.000 0.865 86 P CB -0.161 31.520 31.700 -0.032 0.000 0.789 87 I N -2.890 117.578 120.570 -0.170 0.000 2.163 87 I HA -0.295 3.878 4.170 0.004 0.000 0.243 87 I C 2.272 178.336 176.117 -0.089 0.000 1.085 87 I CA 1.727 62.943 61.300 -0.140 0.000 1.347 87 I CB -0.925 36.948 38.000 -0.211 0.000 1.044 87 I HN -0.060 nan 8.210 nan 0.000 0.408 88 Y N 0.112 120.313 120.300 -0.165 0.000 2.181 88 Y HA -0.237 4.315 4.550 0.004 0.000 0.288 88 Y C 2.444 178.365 175.900 0.034 0.000 1.146 88 Y CA 1.503 59.584 58.100 -0.031 0.000 1.164 88 Y CB -0.746 37.644 38.460 -0.116 0.000 0.982 88 Y HN 0.130 nan 8.280 nan 0.000 0.515 89 Y N -0.320 120.081 120.300 0.168 0.000 2.516 89 Y HA 0.011 4.565 4.550 0.005 0.000 0.291 89 Y C 1.360 177.245 175.900 -0.025 0.000 1.131 89 Y CA -0.383 57.739 58.100 0.036 0.000 1.281 89 Y CB -0.921 37.558 38.460 0.031 0.000 1.013 89 Y HN -0.092 nan 8.280 nan 0.000 0.554 90 R N 2.254 122.825 120.500 0.118 0.000 2.485 90 R HA -0.140 4.202 4.340 0.004 0.000 0.304 90 R C -0.211 176.077 176.300 -0.021 0.000 0.934 90 R CA 0.868 56.995 56.100 0.046 0.000 1.102 90 R CB -0.260 30.058 30.300 0.030 0.000 0.906 90 R HN 0.393 nan 8.270 nan 0.000 0.407 91 D N 1.379 121.771 120.400 -0.014 0.000 3.076 91 D HA -0.155 4.487 4.640 0.004 0.000 0.218 91 D C -0.707 175.546 176.300 -0.079 0.000 1.156 91 D CA 1.406 55.384 54.000 -0.036 0.000 0.921 91 D CB -1.092 39.687 40.800 -0.035 0.000 1.113 91 D HN 0.539 nan 8.370 nan 0.000 0.418 92 S N 0.321 115.966 115.700 -0.091 0.000 2.568 92 S HA 0.121 4.593 4.470 0.004 0.000 0.282 92 S C 1.503 176.064 174.600 -0.066 0.000 1.338 92 S CA -0.255 57.871 58.200 -0.123 0.000 1.045 92 S CB 0.916 64.052 63.200 -0.106 0.000 0.873 92 S HN 0.188 nan 8.310 nan 0.000 0.516 93 N N 0.711 119.379 118.700 -0.053 0.000 2.368 93 N HA 0.160 4.902 4.740 0.004 0.000 0.178 93 N C 0.662 176.092 175.510 -0.134 0.000 1.076 93 N CA 0.276 53.300 53.050 -0.043 0.000 0.889 93 N CB 0.535 39.071 38.487 0.082 0.000 1.040 93 N HN 0.690 nan 8.380 nan 0.000 0.463 94 G N -0.539 108.183 108.800 -0.131 0.000 2.684 94 G HA2 0.696 4.659 3.960 0.004 0.000 0.290 94 G HA3 0.696 4.659 3.960 0.004 0.000 0.290 94 G C -1.945 172.872 174.900 -0.138 0.000 1.425 94 G CA -0.318 44.691 45.100 -0.152 0.000 0.822 94 G HN 0.161 nan 8.290 nan 0.000 0.482 95 A N -0.081 122.650 122.820 -0.148 0.000 2.455 95 A HA 0.766 5.088 4.320 0.004 0.000 0.300 95 A C -1.157 176.332 177.584 -0.158 0.000 1.040 95 A CA -0.489 51.452 52.037 -0.160 0.000 0.697 95 A CB 1.190 20.071 19.000 -0.198 0.000 1.265 95 A HN 0.688 nan 8.150 nan 0.000 0.407 96 I N 2.720 123.192 120.570 -0.163 0.000 2.382 96 I HA 0.291 4.463 4.170 0.004 0.000 0.285 96 I C -1.258 174.782 176.117 -0.128 0.000 1.007 96 I CA -0.452 60.741 61.300 -0.179 0.000 1.142 96 I CB 1.449 39.297 38.000 -0.253 0.000 1.289 96 I HN 0.459 nan 8.210 nan 0.000 0.453 97 L N 7.823 129.014 121.223 -0.053 0.000 2.276 97 L HA 0.433 4.776 4.340 0.004 0.000 0.286 97 L C -0.190 176.760 176.870 0.134 0.000 1.024 97 L CA -0.415 54.451 54.840 0.043 0.000 0.826 97 L CB 1.280 43.424 42.059 0.141 0.000 1.211 97 L HN 0.240 nan 8.230 nan 0.000 0.422 98 V N 3.770 123.756 119.914 0.120 0.000 2.481 98 V HA 0.495 4.618 4.120 0.004 0.000 0.286 98 V C -0.371 175.894 176.094 0.285 0.000 1.042 98 V CA -0.658 61.712 62.300 0.116 0.000 0.928 98 V CB 1.012 32.850 31.823 0.025 0.000 0.986 98 V HN 0.649 nan 8.190 nan 0.000 0.462 99 Y N 1.053 121.450 120.300 0.162 0.000 2.633 99 Y HA 0.817 5.370 4.550 0.004 0.000 0.339 99 Y C -0.815 175.167 175.900 0.137 0.000 1.045 99 Y CA -1.587 56.625 58.100 0.187 0.000 1.098 99 Y CB 1.590 40.212 38.460 0.269 0.000 1.296 99 Y HN 0.515 nan 8.280 nan 0.000 0.494 100 D N 2.026 122.530 120.400 0.175 0.000 2.303 100 D HA 0.171 4.813 4.640 0.004 0.000 0.236 100 D C 0.906 177.294 176.300 0.146 0.000 1.068 100 D CA -0.699 53.331 54.000 0.049 0.000 0.830 100 D CB 1.190 42.035 40.800 0.075 0.000 1.109 100 D HN 0.799 nan 8.370 nan 0.000 0.496 101 I N 1.479 122.063 120.570 0.024 0.000 2.700 101 I HA -0.125 4.047 4.170 0.004 0.000 0.261 101 I C 1.294 177.471 176.117 0.101 0.000 1.219 101 I CA 1.335 62.726 61.300 0.152 0.000 1.463 101 I CB -0.503 37.555 38.000 0.095 0.000 1.092 101 I HN 0.332 nan 8.210 nan 0.000 0.452 102 T N -2.926 111.628 114.554 0.001 0.000 3.107 102 T HA 0.076 4.428 4.350 0.004 0.000 0.249 102 T C 0.434 174.973 174.700 -0.267 0.000 1.096 102 T CA -0.008 61.981 62.100 -0.184 0.000 1.012 102 T CB -0.271 68.481 68.868 -0.192 0.000 0.977 102 T HN 0.378 nan 8.240 nan 0.000 0.527 103 D N 1.812 122.206 120.400 -0.010 0.000 2.420 103 D HA 0.139 4.781 4.640 0.004 0.000 0.255 103 D C 1.288 177.676 176.300 0.147 0.000 1.185 103 D CA -0.533 53.495 54.000 0.047 0.000 0.904 103 D CB 1.283 42.117 40.800 0.056 0.000 1.102 103 D HN 0.276 nan 8.370 nan 0.000 0.534 104 E N 2.381 122.678 120.200 0.161 0.000 2.204 104 E HA -0.211 4.142 4.350 0.004 0.000 0.195 104 E C 0.257 176.924 176.600 0.112 0.000 0.990 104 E CA 0.924 57.410 56.400 0.143 0.000 0.821 104 E CB 0.142 29.914 29.700 0.119 0.000 0.750 104 E HN 0.361 nan 8.360 nan 0.000 0.477 105 D N 1.534 121.980 120.400 0.076 0.000 2.144 105 D HA -0.128 4.514 4.640 0.004 0.000 0.200 105 D C 2.186 178.485 176.300 -0.003 0.000 0.978 105 D CA 2.078 56.088 54.000 0.016 0.000 0.833 105 D CB -0.277 40.526 40.800 0.006 0.000 0.961 105 D HN 0.399 nan 8.370 nan 0.000 0.470 106 S N -0.236 115.509 115.700 0.075 0.000 2.402 106 S HA -0.168 4.304 4.470 0.004 0.000 0.229 106 S C 1.994 176.666 174.600 0.120 0.000 1.021 106 S CA 0.385 58.656 58.200 0.117 0.000 0.974 106 S CB -0.640 62.691 63.200 0.219 0.000 0.800 106 S HN 0.217 nan 8.310 nan 0.000 0.484 107 F N 2.347 122.245 119.950 -0.087 0.000 2.163 107 F HA 0.095 4.625 4.527 0.004 0.000 0.297 107 F C 2.634 178.237 175.800 -0.328 0.000 1.094 107 F CA 1.558 59.352 58.000 -0.343 0.000 1.290 107 F CB -0.780 37.926 39.000 -0.489 0.000 1.017 107 F HN 0.231 nan 8.300 nan 0.000 0.483 108 Q N 0.958 120.613 119.800 -0.242 0.000 2.096 108 Q HA -0.221 4.122 4.340 0.004 0.000 0.204 108 Q C 2.113 177.847 176.000 -0.443 0.000 0.982 108 Q CA 2.041 57.636 55.803 -0.346 0.000 0.850 108 Q CB -0.244 28.380 28.738 -0.190 0.000 0.901 108 Q HN 0.371 nan 8.270 nan 0.000 0.422 109 K N -0.925 119.211 120.400 -0.440 0.000 2.103 109 K HA -0.123 4.200 4.320 0.004 0.000 0.207 109 K C 1.991 178.131 176.600 -0.767 0.000 1.048 109 K CA 1.428 57.279 56.287 -0.728 0.000 0.930 109 K CB -0.175 31.816 32.500 -0.848 0.000 0.716 109 K HN 0.094 nan 8.250 nan 0.000 0.444 110 V N 2.076 121.748 119.914 -0.403 0.000 2.287 110 V HA -0.287 3.835 4.120 0.004 0.000 0.248 110 V C 2.075 178.045 176.094 -0.208 0.000 1.053 110 V CA 1.768 64.011 62.300 -0.096 0.000 1.027 110 V CB -0.400 31.336 31.823 -0.145 0.000 0.646 110 V HN 0.326 nan 8.190 nan 0.000 0.447 111 K N 0.139 120.219 120.400 -0.534 0.000 2.103 111 K HA -0.188 4.135 4.320 0.004 0.000 0.207 111 K C 1.972 178.480 176.600 -0.153 0.000 1.048 111 K CA 1.635 57.668 56.287 -0.422 0.000 0.930 111 K CB -0.357 31.748 32.500 -0.659 0.000 0.716 111 K HN 0.469 nan 8.250 nan 0.000 0.444 112 N N 0.127 118.695 118.700 -0.220 0.000 2.216 112 N HA -0.135 4.608 4.740 0.004 0.000 0.183 112 N C 1.521 177.064 175.510 0.055 0.000 1.017 112 N CA 0.893 53.870 53.050 -0.122 0.000 0.861 112 N CB -0.229 38.109 38.487 -0.248 0.000 0.986 112 N HN 0.287 nan 8.380 nan 0.000 0.428 113 W N 1.562 122.877 121.300 0.025 0.000 2.358 113 W HA -0.005 4.656 4.660 0.003 0.000 0.303 113 W C 2.197 178.701 176.519 -0.024 0.000 1.208 113 W CA 0.269 57.636 57.345 0.038 0.000 1.274 113 W CB -1.070 28.398 29.460 0.012 0.000 1.138 113 W HN -0.138 nan 8.180 nan 0.000 0.515 114 V N 0.905 120.943 119.914 0.208 0.000 2.287 114 V HA -0.331 3.791 4.120 0.004 0.000 0.248 114 V C 2.354 178.502 176.094 0.091 0.000 1.053 114 V CA 2.107 64.480 62.300 0.121 0.000 1.027 114 V CB -0.833 31.093 31.823 0.172 0.000 0.646 114 V HN 0.126 nan 8.190 nan 0.000 0.447 115 K N -0.295 120.168 120.400 0.104 0.000 2.074 115 K HA -0.244 4.078 4.320 0.004 0.000 0.209 115 K C 2.144 178.805 176.600 0.103 0.000 1.048 115 K CA 1.961 58.301 56.287 0.088 0.000 0.926 115 K CB -0.234 32.313 32.500 0.078 0.000 0.713 115 K HN 0.596 nan 8.250 nan 0.000 0.444 116 E N 0.764 121.058 120.200 0.157 0.000 2.047 116 E HA -0.159 4.194 4.350 0.004 0.000 0.191 116 E C 2.122 178.803 176.600 0.134 0.000 0.987 116 E CA 0.907 57.425 56.400 0.196 0.000 0.799 116 E CB -0.114 29.803 29.700 0.361 0.000 0.752 116 E HN 0.230 nan 8.360 nan 0.000 0.449 117 L N 0.696 121.932 121.223 0.021 0.000 2.131 117 L HA -0.161 4.182 4.340 0.004 0.000 0.210 117 L C 2.395 179.257 176.870 -0.013 0.000 1.092 117 L CA 0.804 55.593 54.840 -0.084 0.000 0.759 117 L CB -0.195 41.746 42.059 -0.197 0.000 0.903 117 L HN 0.013 nan 8.230 nan 0.000 0.435 118 R N 0.290 120.797 120.500 0.012 0.000 2.307 118 R HA -0.012 4.331 4.340 0.004 0.000 0.199 118 R C 1.262 177.579 176.300 0.028 0.000 1.000 118 R CA 0.629 56.736 56.100 0.013 0.000 1.023 118 R CB -0.077 30.230 30.300 0.011 0.000 0.908 118 R HN 0.393 nan 8.270 nan 0.000 0.473 119 K N -0.204 120.226 120.400 0.050 0.000 2.397 119 K HA 0.221 4.544 4.320 0.004 0.000 0.202 119 K C 0.019 176.655 176.600 0.060 0.000 1.022 119 K CA -0.139 56.180 56.287 0.054 0.000 1.141 119 K CB 0.436 32.975 32.500 0.064 0.000 0.857 119 K HN -0.127 nan 8.250 nan 0.000 0.514 120 M N 1.775 121.412 119.600 0.060 0.000 2.146 120 M HA 0.122 4.604 4.480 0.004 0.000 0.352 120 M C -0.165 176.159 176.300 0.040 0.000 1.343 120 M CA -1.256 54.083 55.300 0.066 0.000 1.115 120 M CB 0.273 32.920 32.600 0.078 0.000 1.657 120 M HN 0.003 nan 8.290 nan 0.000 0.471 121 L N 4.272 125.517 121.223 0.037 0.000 2.562 121 L HA 0.483 4.826 4.340 0.004 0.000 0.271 121 L C 0.549 177.432 176.870 0.023 0.000 1.167 121 L CA 1.309 56.165 54.840 0.026 0.000 0.917 121 L CB -0.383 41.691 42.059 0.024 0.000 1.187 121 L HN 0.906 nan 8.230 nan 0.000 0.482 122 G N 3.581 112.392 108.800 0.018 0.000 2.320 122 G HA2 -0.030 3.933 3.960 0.004 0.000 0.274 122 G HA3 -0.030 3.933 3.960 0.004 0.000 0.274 122 G C -1.234 173.673 174.900 0.012 0.000 1.324 122 G CA -0.451 44.658 45.100 0.016 0.000 0.957 122 G HN 0.938 nan 8.290 nan 0.000 0.481 123 N N 0.668 119.375 118.700 0.013 0.000 2.371 123 N HA 0.264 5.007 4.740 0.004 0.000 0.243 123 N C 0.161 175.668 175.510 -0.005 0.000 1.287 123 N CA 0.069 53.124 53.050 0.008 0.000 0.911 123 N CB 0.557 39.053 38.487 0.016 0.000 1.142 123 N HN 0.858 nan 8.380 nan 0.000 0.451 124 E N 0.192 120.384 120.200 -0.013 0.000 2.328 124 E HA 0.052 4.405 4.350 0.004 0.000 0.265 124 E C -0.277 176.298 176.600 -0.043 0.000 1.057 124 E CA -0.314 56.070 56.400 -0.027 0.000 0.916 124 E CB 0.088 29.771 29.700 -0.030 0.000 0.993 124 E HN 0.430 nan 8.360 nan 0.000 0.446 125 I N 4.677 125.217 120.570 -0.050 0.000 2.618 125 I HA -0.069 4.103 4.170 0.004 0.000 0.284 125 I C 0.117 176.181 176.117 -0.089 0.000 1.146 125 I CA -0.530 60.725 61.300 -0.075 0.000 1.425 125 I CB 0.441 38.391 38.000 -0.083 0.000 1.383 125 I HN 0.565 nan 8.210 nan 0.000 0.562 126 C N 7.822 127.053 119.300 -0.115 0.000 2.555 126 C HA 0.295 4.758 4.460 0.004 0.000 0.385 126 C C 0.498 175.424 174.990 -0.107 0.000 1.296 126 C CA -0.624 58.324 59.018 -0.116 0.000 1.757 126 C CB -1.491 26.154 27.740 -0.159 0.000 2.445 126 C HN 0.489 nan 8.230 nan 0.000 0.571 127 L N 3.442 124.621 121.223 -0.073 0.000 2.307 127 L HA 0.479 4.822 4.340 0.004 0.000 0.282 127 L C -0.213 176.654 176.870 -0.005 0.000 1.051 127 L CA -0.125 54.684 54.840 -0.053 0.000 0.804 127 L CB 0.679 42.717 42.059 -0.036 0.000 1.197 127 L HN 0.651 nan 8.230 nan 0.000 0.431 128 C N 4.316 123.610 119.300 -0.010 0.000 2.379 128 C HA 0.578 5.041 4.460 0.004 0.000 0.323 128 C C 0.169 175.208 174.990 0.082 0.000 1.262 128 C CA -0.788 58.277 59.018 0.079 0.000 1.581 128 C CB 0.745 28.425 27.740 -0.101 0.000 2.221 128 C HN 0.577 nan 8.230 nan 0.000 0.497 129 I N 3.186 123.854 120.570 0.164 0.000 2.328 129 I HA 0.377 4.549 4.170 0.004 0.000 0.287 129 I C -0.511 175.656 176.117 0.083 0.000 1.012 129 I CA -0.091 61.346 61.300 0.228 0.000 1.195 129 I CB 1.032 39.268 38.000 0.394 0.000 1.350 129 I HN 0.355 nan 8.210 nan 0.000 0.464 130 V N 5.540 125.492 119.914 0.064 0.000 2.334 130 V HA 0.419 4.541 4.120 0.004 0.000 0.281 130 V C 0.717 176.590 176.094 -0.369 0.000 1.016 130 V CA -0.654 61.541 62.300 -0.175 0.000 0.832 130 V CB 1.423 33.143 31.823 -0.172 0.000 0.999 130 V HN 0.871 nan 8.190 nan 0.000 0.439 131 G N 3.351 111.818 108.800 -0.554 0.000 2.519 131 G HA2 0.232 4.194 3.960 0.004 0.000 0.306 131 G HA3 0.232 4.194 3.960 0.004 0.000 0.306 131 G C -0.084 174.576 174.900 -0.400 0.000 0.965 131 G CA -0.203 44.397 45.100 -0.833 0.000 1.291 131 G HN 0.604 nan 8.290 nan 0.000 0.450 132 N N 1.369 119.827 118.700 -0.403 0.000 2.463 132 N HA 0.241 4.983 4.740 0.004 0.000 0.270 132 N C 0.516 175.963 175.510 -0.105 0.000 1.205 132 N CA -0.412 52.534 53.050 -0.173 0.000 0.974 132 N CB 0.433 38.847 38.487 -0.121 0.000 1.197 132 N HN 0.517 nan 8.380 nan 0.000 0.504 133 K N 0.666 121.038 120.400 -0.047 0.000 3.181 133 K HA -0.143 4.179 4.320 0.004 0.000 0.269 133 K C 0.821 177.415 176.600 -0.010 0.000 1.097 133 K CA 0.734 57.008 56.287 -0.022 0.000 0.783 133 K CB -2.095 30.392 32.500 -0.021 0.000 1.267 133 K HN 0.646 nan 8.250 nan 0.000 0.484 134 I N -1.597 118.975 120.570 0.002 0.000 3.083 134 I HA -0.160 4.012 4.170 0.004 0.000 0.273 134 I C 1.694 177.809 176.117 -0.003 0.000 1.297 134 I CA 1.311 62.617 61.300 0.010 0.000 1.452 134 I CB -0.243 37.771 38.000 0.024 0.000 1.078 134 I HN 0.235 nan 8.210 nan 0.000 0.484 135 D N 2.054 122.453 120.400 -0.002 0.000 2.371 135 D HA -0.129 4.513 4.640 0.004 0.000 0.221 135 D C 1.303 177.601 176.300 -0.003 0.000 0.986 135 D CA 0.685 54.684 54.000 -0.002 0.000 0.899 135 D CB -0.078 40.723 40.800 0.001 0.000 0.902 135 D HN 0.512 nan 8.370 nan 0.000 0.530 136 L N 0.155 121.376 121.223 -0.003 0.000 3.154 136 L HA 0.252 4.594 4.340 0.004 0.000 0.266 136 L C 2.120 178.990 176.870 0.001 0.000 1.300 136 L CA -0.014 54.824 54.840 -0.004 0.000 1.028 136 L CB 0.466 42.519 42.059 -0.010 0.000 1.412 136 L HN -0.063 nan 8.230 nan 0.000 0.564 137 E N 0.821 121.021 120.200 0.001 0.000 2.265 137 E HA -0.201 4.152 4.350 0.004 0.000 0.196 137 E C 2.308 178.916 176.600 0.012 0.000 0.996 137 E CA 1.515 57.918 56.400 0.005 0.000 0.832 137 E CB -0.385 29.307 29.700 -0.012 0.000 0.756 137 E HN 0.579 nan 8.360 nan 0.000 0.491 138 K N 0.850 121.256 120.400 0.010 0.000 2.147 138 K HA -0.113 4.209 4.320 0.004 0.000 0.205 138 K C 1.825 178.444 176.600 0.032 0.000 1.049 138 K CA 1.594 57.891 56.287 0.016 0.000 0.936 138 K CB -0.364 32.143 32.500 0.011 0.000 0.722 138 K HN 0.671 nan 8.250 nan 0.000 0.446 139 E N 0.078 120.297 120.200 0.031 0.000 2.496 139 E HA 0.087 4.440 4.350 0.004 0.000 0.200 139 E C 0.085 176.727 176.600 0.070 0.000 1.016 139 E CA -0.548 55.880 56.400 0.047 0.000 0.962 139 E CB 0.360 30.061 29.700 0.002 0.000 1.071 139 E HN 0.600 nan 8.360 nan 0.000 0.457 140 R N 0.441 120.993 120.500 0.087 0.000 2.543 140 R HA 0.185 4.528 4.340 0.004 0.000 0.277 140 R C -0.021 176.429 176.300 0.250 0.000 1.074 140 R CA 0.175 56.338 56.100 0.105 0.000 1.076 140 R CB 0.490 30.835 30.300 0.075 0.000 0.993 140 R HN 0.225 nan 8.270 nan 0.000 0.459 141 H N 1.088 120.168 119.070 0.018 0.000 2.885 141 H HA 0.186 4.745 4.556 0.004 0.000 0.260 141 H C -0.279 175.027 175.328 -0.036 0.000 0.985 141 H CA -0.207 55.840 56.048 -0.002 0.000 1.210 141 H CB 1.366 31.134 29.762 0.012 0.000 1.466 141 H HN 0.210 nan 8.280 nan 0.000 0.493 142 V N 3.134 123.100 119.914 0.086 0.000 2.350 142 V HA 0.079 4.201 4.120 0.004 0.000 0.276 142 V C 0.350 176.395 176.094 -0.082 0.000 1.028 142 V CA -0.684 61.556 62.300 -0.100 0.000 0.860 142 V CB 1.311 32.993 31.823 -0.234 0.000 0.990 142 V HN 0.322 nan 8.190 nan 0.000 0.453 143 S N 5.023 120.649 115.700 -0.124 0.000 2.576 143 S HA 0.344 4.817 4.470 0.004 0.000 0.276 143 S C 1.134 175.675 174.600 -0.098 0.000 1.339 143 S CA -0.436 57.716 58.200 -0.080 0.000 1.039 143 S CB 0.649 63.803 63.200 -0.075 0.000 0.902 143 S HN 0.509 nan 8.310 nan 0.000 0.516 144 I N 1.638 122.188 120.570 -0.033 0.000 2.208 144 I HA -0.246 3.926 4.170 0.004 0.000 0.245 144 I C 2.658 178.717 176.117 -0.096 0.000 1.097 144 I CA 1.493 62.782 61.300 -0.018 0.000 1.363 144 I CB -0.489 37.549 38.000 0.063 0.000 1.051 144 I HN 0.663 nan 8.210 nan 0.000 0.413 145 Q N 0.456 120.214 119.800 -0.070 0.000 2.084 145 Q HA -0.258 4.085 4.340 0.004 0.000 0.202 145 Q C 2.073 178.026 176.000 -0.079 0.000 0.978 145 Q CA 1.757 57.521 55.803 -0.065 0.000 0.844 145 Q CB -0.310 28.403 28.738 -0.042 0.000 0.898 145 Q HN 0.505 nan 8.270 nan 0.000 0.426 146 E N -0.038 120.098 120.200 -0.107 0.000 2.077 146 E HA -0.202 4.150 4.350 0.004 0.000 0.193 146 E C 1.820 178.369 176.600 -0.085 0.000 0.989 146 E CA 1.050 57.392 56.400 -0.097 0.000 0.800 146 E CB -0.139 29.464 29.700 -0.162 0.000 0.746 146 E HN 0.356 nan 8.360 nan 0.000 0.452 147 A N 1.002 123.662 122.820 -0.266 0.000 1.877 147 A HA -0.212 4.110 4.320 0.004 0.000 0.216 147 A C 1.978 179.484 177.584 -0.130 0.000 1.186 147 A CA 1.684 53.581 52.037 -0.234 0.000 0.620 147 A CB -0.502 18.240 19.000 -0.430 0.000 0.822 147 A HN 0.337 nan 8.150 nan 0.000 0.443 148 E N -0.686 119.347 120.200 -0.280 0.000 2.072 148 E HA -0.118 4.234 4.350 0.004 0.000 0.190 148 E C 2.304 178.874 176.600 -0.049 0.000 0.982 148 E CA 1.104 57.397 56.400 -0.179 0.000 0.803 148 E CB -0.150 29.451 29.700 -0.165 0.000 0.755 148 E HN 0.607 nan 8.360 nan 0.000 0.453 149 S N 0.058 115.745 115.700 -0.021 0.000 2.368 149 S HA -0.201 4.272 4.470 0.004 0.000 0.224 149 S C 1.989 176.613 174.600 0.041 0.000 1.029 149 S CA 0.982 59.185 58.200 0.005 0.000 0.988 149 S CB -0.304 62.904 63.200 0.014 0.000 0.838 149 S HN 0.408 nan 8.310 nan 0.000 0.462 150 Y N 2.269 122.595 120.300 0.042 0.000 2.097 150 Y HA -0.060 4.492 4.550 0.004 0.000 0.282 150 Y C 2.450 178.381 175.900 0.052 0.000 1.152 150 Y CA 1.479 59.627 58.100 0.079 0.000 1.136 150 Y CB -1.133 37.456 38.460 0.215 0.000 0.975 150 Y HN 0.312 nan 8.280 nan 0.000 0.498 151 A N 0.642 123.434 122.820 -0.047 0.000 1.873 151 A HA -0.293 4.030 4.320 0.004 0.000 0.218 151 A C 2.222 179.690 177.584 -0.193 0.000 1.193 151 A CA 3.161 55.132 52.037 -0.110 0.000 0.629 151 A CB -1.728 17.327 19.000 0.091 0.000 0.826 151 A HN 0.633 nan 8.150 nan 0.000 0.447 152 E N -0.100 120.024 120.200 -0.127 0.000 2.130 152 E HA -0.242 4.111 4.350 0.004 0.000 0.196 152 E C 2.245 178.756 176.600 -0.149 0.000 0.998 152 E CA 2.439 58.770 56.400 -0.115 0.000 0.806 152 E CB -1.388 28.265 29.700 -0.077 0.000 0.738 152 E HN 1.165 nan 8.360 nan 0.000 0.459 153 S N -0.054 115.526 115.700 -0.201 0.000 2.423 153 S HA -0.050 4.423 4.470 0.004 0.000 0.231 153 S C 1.905 176.371 174.600 -0.223 0.000 1.014 153 S CA 1.514 59.600 58.200 -0.189 0.000 0.965 153 S CB -0.301 62.800 63.200 -0.166 0.000 0.785 153 S HN 1.133 nan 8.310 nan 0.000 0.495 154 V N -2.626 117.091 119.914 -0.328 0.000 3.271 154 V HA 0.718 4.840 4.120 0.004 0.000 0.327 154 V C 1.242 177.238 176.094 -0.163 0.000 1.389 154 V CA -0.160 61.985 62.300 -0.258 0.000 1.156 154 V CB -0.885 30.728 31.823 -0.350 0.000 1.103 154 V HN 0.696 nan 8.190 nan 0.000 0.453 155 G N 0.197 108.913 108.800 -0.139 0.000 2.203 155 G HA2 -0.090 3.873 3.960 0.004 0.000 0.263 155 G HA3 -0.090 3.873 3.960 0.004 0.000 0.263 155 G C 0.363 175.211 174.900 -0.086 0.000 1.012 155 G CA 0.589 45.632 45.100 -0.096 0.000 0.749 155 G HN 1.627 nan 8.290 nan 0.000 0.512 156 A N -0.849 121.911 122.820 -0.099 0.000 2.248 156 A HA 0.849 5.171 4.320 0.004 0.000 0.316 156 A C 0.418 177.973 177.584 -0.047 0.000 1.101 156 A CA -0.382 51.622 52.037 -0.055 0.000 0.875 156 A CB 1.029 20.011 19.000 -0.030 0.000 1.207 156 A HN 0.263 nan 8.150 nan 0.000 0.504 157 K N 0.337 120.725 120.400 -0.020 0.000 2.259 157 K HA 0.339 4.662 4.320 0.004 0.000 0.249 157 K C -1.352 175.165 176.600 -0.138 0.000 0.942 157 K CA -0.546 55.665 56.287 -0.126 0.000 0.816 157 K CB 1.437 33.841 32.500 -0.160 0.000 1.155 157 K HN 0.872 nan 8.250 nan 0.000 0.428 158 H N 2.509 121.343 119.070 -0.393 0.000 2.492 158 H HA 0.334 4.893 4.556 0.004 0.000 0.345 158 H C -1.390 173.559 175.328 -0.631 0.000 1.136 158 H CA -0.272 55.603 56.048 -0.288 0.000 1.202 158 H CB 0.823 30.493 29.762 -0.153 0.000 1.524 158 H HN 0.502 nan 8.280 nan 0.000 0.506 159 Y N 2.273 122.164 120.300 -0.680 0.000 2.524 159 Y HA 0.274 4.827 4.550 0.005 0.000 0.347 159 Y C 0.045 175.579 175.900 -0.610 0.000 1.005 159 Y CA -1.006 56.819 58.100 -0.459 0.000 1.025 159 Y CB 1.650 39.930 38.460 -0.301 0.000 1.275 159 Y HN 0.568 nan 8.280 nan 0.000 0.460 160 H N 1.269 120.353 119.070 0.024 0.000 2.458 160 H HA 0.562 5.120 4.556 0.004 0.000 0.330 160 H C -0.413 174.908 175.328 -0.012 0.000 1.111 160 H CA -0.466 55.584 56.048 0.004 0.000 1.245 160 H CB 1.989 31.786 29.762 0.059 0.000 1.456 160 H HN 0.763 nan 8.280 nan 0.000 0.488 161 T N -0.861 113.728 114.554 0.059 0.000 2.896 161 T HA 0.433 4.785 4.350 0.004 0.000 0.297 161 T C -0.353 174.356 174.700 0.016 0.000 1.108 161 T CA -1.137 60.976 62.100 0.021 0.000 1.004 161 T CB 2.099 70.947 68.868 -0.034 0.000 1.159 161 T HN 0.419 nan 8.240 nan 0.000 0.499 162 S N 0.034 115.745 115.700 0.018 0.000 2.746 162 S HA 0.587 5.060 4.470 0.004 0.000 0.273 162 S C 1.188 175.798 174.600 0.017 0.000 1.172 162 S CA -0.141 58.066 58.200 0.012 0.000 1.116 162 S CB 0.319 63.527 63.200 0.014 0.000 1.057 162 S HN 1.130 nan 8.310 nan 0.000 0.483 163 A N 4.875 127.703 122.820 0.014 0.000 1.933 163 A HA -0.048 4.275 4.320 0.004 0.000 0.218 163 A C 2.006 179.603 177.584 0.022 0.000 1.175 163 A CA 1.877 53.928 52.037 0.024 0.000 0.628 163 A CB -0.585 18.430 19.000 0.025 0.000 0.814 163 A HN 0.756 nan 8.150 nan 0.000 0.444 164 K N -0.992 119.417 120.400 0.015 0.000 2.044 164 K HA -0.184 4.139 4.320 0.004 0.000 0.210 164 K C 2.057 178.666 176.600 0.014 0.000 1.049 164 K CA 2.273 58.568 56.287 0.013 0.000 0.927 164 K CB -0.286 32.220 32.500 0.009 0.000 0.713 164 K HN 0.516 nan 8.250 nan 0.000 0.443 165 Q N -0.584 119.225 119.800 0.015 0.000 2.188 165 Q HA 0.227 4.570 4.340 0.004 0.000 0.212 165 Q C 0.310 176.323 176.000 0.021 0.000 0.846 165 Q CA 0.862 56.674 55.803 0.016 0.000 0.989 165 Q CB -1.015 27.730 28.738 0.012 0.000 1.114 165 Q HN 0.626 nan 8.270 nan 0.000 0.488 166 N N 1.434 120.151 118.700 0.027 0.000 2.686 166 N HA -0.195 4.547 4.740 0.004 0.000 0.261 166 N C -0.087 175.447 175.510 0.040 0.000 1.001 166 N CA 1.421 54.493 53.050 0.037 0.000 0.764 166 N CB -1.798 36.711 38.487 0.036 0.000 0.898 166 N HN 0.706 nan 8.380 nan 0.000 0.544 167 K N -0.745 119.678 120.400 0.037 0.000 2.259 167 K HA 0.703 5.026 4.320 0.004 0.000 0.252 167 K C 1.458 178.084 176.600 0.045 0.000 0.936 167 K CA -0.202 56.109 56.287 0.040 0.000 0.810 167 K CB 1.757 34.277 32.500 0.034 0.000 1.143 167 K HN 1.151 nan 8.250 nan 0.000 0.427 168 G N 1.771 110.601 108.800 0.050 0.000 2.225 168 G HA2 -0.301 3.662 3.960 0.004 0.000 0.254 168 G HA3 -0.301 3.662 3.960 0.004 0.000 0.254 168 G C 0.902 175.805 174.900 0.003 0.000 0.988 168 G CA 0.392 45.520 45.100 0.047 0.000 0.625 168 G HN 0.615 nan 8.290 nan 0.000 0.527 169 I N 1.098 121.686 120.570 0.030 0.000 2.142 169 I HA 0.043 4.216 4.170 0.004 0.000 0.240 169 I C 3.139 179.301 176.117 0.076 0.000 1.078 169 I CA 2.537 63.872 61.300 0.058 0.000 1.343 169 I CB -0.650 37.434 38.000 0.141 0.000 1.046 169 I HN 0.424 nan 8.210 nan 0.000 0.405 170 E N 1.150 121.417 120.200 0.111 0.000 2.058 170 E HA -0.291 4.062 4.350 0.004 0.000 0.194 170 E C 1.919 178.545 176.600 0.042 0.000 0.997 170 E CA 1.835 58.315 56.400 0.134 0.000 0.801 170 E CB -0.910 28.882 29.700 0.153 0.000 0.746 170 E HN 0.618 nan 8.360 nan 0.000 0.450 171 E N 0.115 120.325 120.200 0.017 0.000 2.085 171 E HA -0.116 4.236 4.350 0.004 0.000 0.194 171 E C 2.097 178.625 176.600 -0.120 0.000 0.994 171 E CA 1.180 57.583 56.400 0.004 0.000 0.801 171 E CB -0.407 29.328 29.700 0.059 0.000 0.743 171 E HN 0.493 nan 8.360 nan 0.000 0.453 172 L N -0.118 120.914 121.223 -0.319 0.000 1.971 172 L HA -0.178 4.165 4.340 0.004 0.000 0.215 172 L C 1.944 178.383 176.870 -0.719 0.000 1.072 172 L CA 1.856 56.193 54.840 -0.839 0.000 0.758 172 L CB -0.627 40.843 42.059 -0.981 0.000 0.889 172 L HN 0.076 nan 8.230 nan 0.000 0.433 173 F N -1.262 118.375 119.950 -0.522 0.000 2.206 173 F HA -0.117 4.412 4.527 0.004 0.000 0.298 173 F C 2.246 177.896 175.800 -0.252 0.000 1.090 173 F CA 1.265 58.971 58.000 -0.490 0.000 1.323 173 F CB -0.735 37.688 39.000 -0.961 0.000 1.028 173 F HN 0.127 nan 8.300 nan 0.000 0.492 174 L N 0.567 121.794 121.223 0.007 0.000 1.989 174 L HA -0.264 4.078 4.340 0.004 0.000 0.211 174 L C 2.001 178.864 176.870 -0.012 0.000 1.071 174 L CA 2.085 56.948 54.840 0.037 0.000 0.749 174 L CB -0.863 41.229 42.059 0.055 0.000 0.890 174 L HN 0.086 nan 8.230 nan 0.000 0.431 175 D N -1.382 118.991 120.400 -0.046 0.000 2.117 175 D HA -0.220 4.423 4.640 0.004 0.000 0.197 175 D C 2.116 178.377 176.300 -0.065 0.000 0.987 175 D CA 1.176 55.166 54.000 -0.016 0.000 0.829 175 D CB -0.103 40.754 40.800 0.096 0.000 0.961 175 D HN 0.249 nan 8.370 nan 0.000 0.460 176 L N 0.080 121.209 121.223 -0.157 0.000 2.046 176 L HA -0.133 4.210 4.340 0.004 0.000 0.208 176 L C 2.184 178.933 176.870 -0.200 0.000 1.077 176 L CA 1.618 56.344 54.840 -0.190 0.000 0.747 176 L CB -0.831 41.060 42.059 -0.280 0.000 0.896 176 L HN 0.232 nan 8.230 nan 0.000 0.432 177 C N -0.202 119.016 119.300 -0.138 0.000 2.432 177 C HA -0.155 4.308 4.460 0.004 0.000 0.277 177 C C 2.654 177.545 174.990 -0.165 0.000 1.249 177 C CA 0.932 59.867 59.018 -0.138 0.000 1.725 177 C CB -0.861 26.903 27.740 0.039 0.000 2.028 177 C HN 0.530 nan 8.230 nan 0.000 0.477 178 K N 0.550 120.894 120.400 -0.092 0.000 2.034 178 K HA -0.226 4.096 4.320 0.004 0.000 0.214 178 K C 2.180 178.703 176.600 -0.129 0.000 1.051 178 K CA 1.753 57.990 56.287 -0.083 0.000 0.931 178 K CB -0.333 32.144 32.500 -0.037 0.000 0.715 178 K HN 0.532 nan 8.250 nan 0.000 0.446 179 R N 0.294 120.712 120.500 -0.138 0.000 2.096 179 R HA -0.040 4.303 4.340 0.004 0.000 0.235 179 R C 2.373 178.536 176.300 -0.229 0.000 1.127 179 R CA 1.485 57.498 56.100 -0.146 0.000 0.968 179 R CB -0.182 30.050 30.300 -0.114 0.000 0.861 179 R HN 0.243 nan 8.270 nan 0.000 0.440 180 M N -0.112 119.250 119.600 -0.396 0.000 2.319 180 M HA -0.068 4.414 4.480 0.004 0.000 0.265 180 M C 2.083 178.072 176.300 -0.519 0.000 1.068 180 M CA 1.303 56.211 55.300 -0.653 0.000 1.118 180 M CB -0.057 31.737 32.600 -1.343 0.000 1.395 180 M HN 0.129 nan 8.290 nan 0.000 0.435 181 I N -0.066 120.273 120.570 -0.385 0.000 2.163 181 I HA -0.200 3.973 4.170 0.004 0.000 0.240 181 I C 1.209 177.261 176.117 -0.108 0.000 1.081 181 I CA 0.797 61.922 61.300 -0.292 0.000 1.353 181 I CB -0.314 37.449 38.000 -0.395 0.000 1.054 181 I HN 0.276 nan 8.210 nan 0.000 0.407 182 E N 0.000 120.143 120.200 -0.096 0.000 2.725 182 E HA 0.000 4.353 4.350 0.004 0.000 0.291 182 E CA 0.000 56.377 56.400 -0.037 0.000 0.976 182 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440