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 1trn_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYNcEEN SVPYQVSLNX XSGYHFcGGS LINEQWVVSA GHcYKSRIQV DATA SEQUENCE RLXGEHNIEV LEGNEQFINA AKIIRHPQYD RKTLNNDIML IKLSSRAVIN DATA SEQUENCE ARVSTISLPT XAPPAXTGTK cLISGWGNTA SSGADXPDEL QcLDAPVLSQ DATA SEQUENCE AKcEASYPGK ITSNMFcVFL EGKDScQGDS GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GDXGcQKNKP GVYTKVYNYV KWIKNTIAAN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.001 0.000 1.063 16 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 16 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 17 V N 4.270 124.198 119.914 0.024 0.000 2.509 17 V HA 0.661 4.788 4.120 0.011 0.000 0.284 17 V C 1.306 177.413 176.094 0.022 0.000 1.047 17 V CA 0.706 63.021 62.300 0.025 0.000 0.952 17 V CB 1.185 33.030 31.823 0.036 0.000 0.988 17 V HN 1.140 nan 8.190 nan 0.000 0.469 18 G N 3.272 112.080 108.800 0.013 0.000 2.143 18 G HA2 -0.156 3.811 3.960 0.011 0.000 0.248 18 G HA3 -0.156 3.811 3.960 0.011 0.000 0.248 18 G C 0.505 175.423 174.900 0.030 0.000 0.991 18 G CA 0.227 45.331 45.100 0.007 0.000 0.689 18 G HN 1.304 nan 8.290 nan 0.000 0.522 19 G N -0.661 108.149 108.800 0.016 0.000 2.574 19 G HA2 0.851 4.818 3.960 0.011 0.000 0.248 19 G HA3 0.851 4.818 3.960 0.011 0.000 0.248 19 G C -0.275 174.672 174.900 0.078 0.000 1.422 19 G CA -0.288 44.806 45.100 -0.009 0.000 1.051 19 G HN 1.380 nan 8.290 nan 0.000 0.560 20 Y N -2.967 117.324 120.300 -0.015 0.000 2.655 20 Y HA 0.557 5.113 4.550 0.011 0.000 0.336 20 Y C -0.634 175.256 175.900 -0.018 0.000 1.154 20 Y CA -1.851 56.242 58.100 -0.011 0.000 1.055 20 Y CB 0.540 38.997 38.460 -0.005 0.000 1.295 20 Y HN 0.254 nan 8.280 nan 0.000 0.465 21 N N 0.844 119.637 118.700 0.154 0.000 2.452 21 N HA 0.129 4.876 4.740 0.011 0.000 0.266 21 N C -0.788 174.815 175.510 0.155 0.000 1.209 21 N CA -0.117 52.985 53.050 0.087 0.000 0.929 21 N CB 0.573 39.145 38.487 0.142 0.000 1.063 21 N HN 0.703 nan 8.380 nan 0.000 0.472 22 c N 2.026 120.634 118.600 0.014 0.000 2.634 22 c HA 0.014 4.591 4.570 0.011 0.000 0.418 22 c C 1.370 175.570 174.090 0.183 0.000 1.373 22 c CA -0.475 55.891 56.329 0.062 0.000 1.756 22 c CB -0.997 41.477 42.510 -0.060 0.000 2.589 22 c HN 0.595 nan 8.230 nan 0.000 0.602 23 E N 1.546 121.837 120.200 0.153 0.000 2.447 23 E HA 0.031 4.388 4.350 0.011 0.000 0.259 23 E C 0.187 176.790 176.600 0.004 0.000 1.196 23 E CA -0.057 56.388 56.400 0.075 0.000 0.995 23 E CB 0.400 30.137 29.700 0.061 0.000 0.974 23 E HN 0.559 nan 8.360 nan 0.000 0.465 24 E N 2.618 122.777 120.200 -0.070 0.000 2.465 24 E HA -0.082 4.275 4.350 0.011 0.000 0.260 24 E C -0.132 176.436 176.600 -0.053 0.000 0.980 24 E CA 0.034 56.361 56.400 -0.121 0.000 0.927 24 E CB -0.047 29.583 29.700 -0.116 0.000 0.934 24 E HN 0.478 nan 8.360 nan 0.000 0.459 25 N N 1.168 119.839 118.700 -0.048 0.000 2.701 25 N HA -0.238 4.509 4.740 0.011 0.000 0.252 25 N C 0.342 175.841 175.510 -0.017 0.000 1.002 25 N CA 1.079 54.113 53.050 -0.026 0.000 0.758 25 N CB -1.632 36.845 38.487 -0.016 0.000 0.937 25 N HN 0.477 nan 8.380 nan 0.000 0.538 26 S N -2.532 113.157 115.700 -0.019 0.000 2.517 26 S HA 0.237 4.714 4.470 0.011 0.000 0.214 26 S C 0.740 175.305 174.600 -0.057 0.000 0.991 26 S CA 0.084 58.284 58.200 -0.001 0.000 0.906 26 S CB 0.754 63.973 63.200 0.032 0.000 0.789 26 S HN 0.143 nan 8.310 nan 0.000 0.513 27 V N 3.185 122.992 119.914 -0.180 0.000 2.468 27 V HA 0.334 4.461 4.120 0.011 0.000 0.256 27 V C -1.985 173.771 176.094 -0.564 0.000 0.998 27 V CA -1.248 60.740 62.300 -0.521 0.000 1.114 27 V CB 1.034 32.569 31.823 -0.481 0.000 1.378 27 V HN 0.213 nan 8.190 nan 0.000 0.573 28 P HA -0.114 nan 4.420 nan 0.000 0.226 28 P C 1.033 178.272 177.300 -0.102 0.000 1.153 28 P CA 1.065 64.086 63.100 -0.132 0.000 0.777 28 P CB 0.065 31.766 31.700 0.002 0.000 0.794 29 Y N -1.279 119.035 120.300 0.022 0.000 2.466 29 Y HA 0.376 4.931 4.550 0.008 0.000 0.272 29 Y C 1.154 177.071 175.900 0.028 0.000 1.169 29 Y CA -1.103 57.014 58.100 0.027 0.000 1.285 29 Y CB -1.308 37.169 38.460 0.027 0.000 1.078 29 Y HN -0.146 nan 8.280 nan 0.000 0.523 30 Q N 2.790 122.431 119.800 -0.265 0.000 2.297 30 Q HA 0.411 4.757 4.340 0.011 0.000 0.267 30 Q C -0.415 175.616 176.000 0.052 0.000 1.006 30 Q CA -0.356 55.385 55.803 -0.103 0.000 0.896 30 Q CB 1.174 29.747 28.738 -0.276 0.000 1.186 30 Q HN 0.363 nan 8.270 nan 0.000 0.392 31 V N 1.143 121.123 119.914 0.109 0.000 3.074 31 V HA 0.928 5.055 4.120 0.011 0.000 0.314 31 V C -0.762 175.423 176.094 0.153 0.000 1.117 31 V CA -0.337 62.026 62.300 0.104 0.000 1.014 31 V CB 2.106 33.948 31.823 0.032 0.000 1.057 31 V HN 0.902 nan 8.190 nan 0.000 0.438 32 S N 2.686 118.396 115.700 0.017 0.000 2.503 32 S HA 0.804 5.281 4.470 0.011 0.000 0.301 32 S C -0.668 173.822 174.600 -0.182 0.000 1.087 32 S CA -0.862 57.296 58.200 -0.070 0.000 1.042 32 S CB 1.332 64.353 63.200 -0.299 0.000 1.043 32 S HN 0.889 nan 8.310 nan 0.000 0.489 33 L N 2.784 123.820 121.223 -0.311 0.000 2.322 33 L HA 0.615 4.962 4.340 0.011 0.000 0.279 33 L C 0.215 176.713 176.870 -0.620 0.000 1.036 33 L CA -0.731 53.823 54.840 -0.477 0.000 0.807 33 L CB 0.822 42.472 42.059 -0.682 0.000 1.226 33 L HN 0.738 nan 8.230 nan 0.000 0.433 38 G N 1.646 110.451 108.800 0.008 0.000 4.365 38 G HA2 -0.291 3.676 3.960 0.011 0.000 0.214 38 G HA3 -0.291 3.676 3.960 0.011 0.000 0.214 38 G C -0.351 174.317 174.900 -0.387 0.000 1.450 38 G CA 0.394 45.411 45.100 -0.138 0.000 0.937 38 G HN 0.617 nan 8.290 nan 0.000 0.625 39 Y N 2.340 122.679 120.300 0.064 0.000 2.659 39 Y HA 0.657 5.215 4.550 0.013 0.000 0.333 39 Y C 0.813 176.751 175.900 0.063 0.000 1.064 39 Y CA -0.584 57.547 58.100 0.053 0.000 1.141 39 Y CB 0.749 39.207 38.460 -0.003 0.000 1.316 39 Y HN 0.564 nan 8.280 nan 0.000 0.509 40 H N 0.816 119.941 119.070 0.092 0.000 2.848 40 H HA 0.086 4.650 4.556 0.012 0.000 0.317 40 H C -0.430 174.944 175.328 0.077 0.000 1.046 40 H CA -0.242 55.776 56.048 -0.050 0.000 1.470 40 H CB 0.229 29.889 29.762 -0.170 0.000 1.483 40 H HN 0.825 nan 8.280 nan 0.000 0.548 41 F N 0.556 120.521 119.950 0.025 0.000 2.767 41 F HA 0.517 5.052 4.527 0.013 0.000 0.323 41 F C -0.357 175.472 175.800 0.047 0.000 1.091 41 F CA -0.986 57.009 58.000 -0.009 0.000 1.192 41 F CB 0.112 39.103 39.000 -0.014 0.000 1.056 41 F HN 0.431 nan 8.300 nan 0.000 0.571 42 c N 0.281 118.699 118.600 -0.303 0.000 3.312 42 c HA 0.753 5.330 4.570 0.011 0.000 0.332 42 c C 0.670 174.706 174.090 -0.091 0.000 1.340 42 c CA -0.638 55.604 56.329 -0.145 0.000 1.265 42 c CB 1.172 43.572 42.510 -0.184 0.000 1.563 42 c HN 0.670 nan 8.230 nan 0.000 0.471 43 G N -0.188 108.625 108.800 0.022 0.000 2.557 43 G HA2 0.831 4.798 3.960 0.011 0.000 0.302 43 G HA3 0.831 4.798 3.960 0.011 0.000 0.302 43 G C -0.251 174.669 174.900 0.033 0.000 1.311 43 G CA 0.177 45.323 45.100 0.076 0.000 1.030 43 G HN 1.475 nan 8.290 nan 0.000 0.509 44 G N -2.033 106.809 108.800 0.070 0.000 2.495 44 G HA2 0.515 4.482 3.960 0.011 0.000 0.294 44 G HA3 0.515 4.482 3.960 0.011 0.000 0.294 44 G C -1.474 173.497 174.900 0.119 0.000 1.397 44 G CA -0.260 44.887 45.100 0.078 0.000 0.790 44 G HN 0.859 nan 8.290 nan 0.000 0.486 45 S N -0.683 115.100 115.700 0.139 0.000 2.557 45 S HA 0.487 4.964 4.470 0.011 0.000 0.291 45 S C -0.874 173.825 174.600 0.164 0.000 1.116 45 S CA -0.478 57.835 58.200 0.189 0.000 0.992 45 S CB 1.666 64.971 63.200 0.175 0.000 1.028 45 S HN 0.757 nan 8.310 nan 0.000 0.484 46 L N 5.219 126.552 121.223 0.183 0.000 2.385 46 L HA 0.431 4.778 4.340 0.011 0.000 0.281 46 L C 0.450 177.402 176.870 0.138 0.000 1.106 46 L CA 0.311 55.242 54.840 0.151 0.000 0.856 46 L CB -0.117 42.025 42.059 0.138 0.000 1.186 46 L HN 0.793 nan 8.230 nan 0.000 0.453 47 I N 1.092 121.740 120.570 0.129 0.000 4.018 47 I HA 0.483 4.660 4.170 0.011 0.000 0.337 47 I C 0.186 176.356 176.117 0.090 0.000 1.327 47 I CA -0.300 61.053 61.300 0.089 0.000 1.100 47 I CB 0.083 38.127 38.000 0.074 0.000 1.025 47 I HN 0.633 nan 8.210 nan 0.000 0.396 48 N N 0.760 119.543 118.700 0.138 0.000 2.859 48 N HA 0.101 4.848 4.740 0.011 0.000 0.250 48 N C 0.308 175.912 175.510 0.156 0.000 1.341 48 N CA -0.420 52.718 53.050 0.148 0.000 0.881 48 N CB 1.292 39.903 38.487 0.208 0.000 1.516 48 N HN 0.212 nan 8.380 nan 0.000 0.503 49 E N 0.212 120.486 120.200 0.123 0.000 2.396 49 E HA -0.242 4.115 4.350 0.011 0.000 0.200 49 E C 0.679 177.324 176.600 0.075 0.000 1.023 49 E CA 1.217 57.669 56.400 0.088 0.000 0.857 49 E CB 0.078 29.818 29.700 0.067 0.000 0.775 49 E HN 0.589 nan 8.360 nan 0.000 0.525 50 Q N -0.901 118.975 119.800 0.127 0.000 2.127 50 Q HA 0.181 4.528 4.340 0.011 0.000 0.222 50 Q C -1.381 174.519 176.000 -0.167 0.000 0.794 50 Q CA -0.367 55.422 55.803 -0.024 0.000 1.010 50 Q CB 0.661 29.363 28.738 -0.060 0.000 1.170 50 Q HN 0.203 nan 8.270 nan 0.000 0.479 51 W N -0.298 121.004 121.300 0.003 0.000 2.998 51 W HA 0.568 5.233 4.660 0.008 0.000 0.335 51 W C -1.022 175.507 176.519 0.018 0.000 1.110 51 W CA -0.638 56.709 57.345 0.003 0.000 1.230 51 W CB 1.507 30.959 29.460 -0.013 0.000 1.405 51 W HN -0.333 nan 8.180 nan 0.000 0.493 52 V N 3.519 123.590 119.914 0.261 0.000 2.555 52 V HA 0.528 4.655 4.120 0.011 0.000 0.302 52 V C -0.472 175.744 176.094 0.203 0.000 1.038 52 V CA -1.103 61.305 62.300 0.179 0.000 0.887 52 V CB 1.776 33.657 31.823 0.097 0.000 0.991 52 V HN 0.302 nan 8.190 nan 0.000 0.434 53 V N 3.828 123.844 119.914 0.171 0.000 2.481 53 V HA 0.701 4.828 4.120 0.011 0.000 0.286 53 V C 0.264 176.440 176.094 0.138 0.000 1.042 53 V CA 0.143 62.544 62.300 0.168 0.000 0.928 53 V CB 1.472 33.390 31.823 0.158 0.000 0.986 53 V HN 0.937 nan 8.190 nan 0.000 0.462 54 S N 2.468 118.247 115.700 0.132 0.000 2.840 54 S HA 0.864 5.341 4.470 0.011 0.000 0.307 54 S C -0.450 174.201 174.600 0.085 0.000 1.180 54 S CA 0.028 58.284 58.200 0.093 0.000 0.846 54 S CB 1.729 64.967 63.200 0.062 0.000 1.233 54 S HN 1.140 nan 8.310 nan 0.000 0.548 55 A N 0.227 123.074 122.820 0.044 0.000 2.327 55 A HA 0.588 4.915 4.320 0.011 0.000 0.283 55 A C 1.301 178.889 177.584 0.007 0.000 1.127 55 A CA 0.098 52.159 52.037 0.040 0.000 0.810 55 A CB -0.042 18.950 19.000 -0.013 0.000 1.066 55 A HN 1.117 nan 8.150 nan 0.000 0.492 56 G N 0.330 109.127 108.800 -0.005 0.000 2.443 56 G HA2 -0.195 3.772 3.960 0.011 0.000 0.219 56 G HA3 -0.195 3.772 3.960 0.011 0.000 0.219 56 G C 1.138 175.865 174.900 -0.287 0.000 1.131 56 G CA 1.153 46.108 45.100 -0.241 0.000 0.775 56 G HN 1.036 nan 8.290 nan 0.000 0.547 57 H N -1.104 117.926 119.070 -0.066 0.000 2.547 57 H HA 0.117 4.680 4.556 0.012 0.000 0.266 57 H C 1.038 176.448 175.328 0.136 0.000 0.988 57 H CA 0.548 56.650 56.048 0.091 0.000 1.147 57 H CB -0.620 29.287 29.762 0.240 0.000 1.365 57 H HN 0.233 nan 8.280 nan 0.000 0.589 58 c N 0.988 119.538 118.600 -0.084 0.000 2.697 58 c HA 0.098 4.675 4.570 0.011 0.000 0.267 58 c C 0.704 174.922 174.090 0.213 0.000 1.278 58 c CA -0.678 55.710 56.329 0.099 0.000 1.708 58 c CB -2.204 40.358 42.510 0.088 0.000 1.860 58 c HN 0.552 nan 8.230 nan 0.000 0.589 59 Y N 3.161 123.471 120.300 0.017 0.000 2.811 59 Y HA 0.200 4.757 4.550 0.012 0.000 0.334 59 Y C 0.469 176.358 175.900 -0.017 0.000 1.247 59 Y CA 1.094 59.197 58.100 0.005 0.000 1.526 59 Y CB 0.111 38.530 38.460 -0.069 0.000 1.284 59 Y HN 0.284 nan 8.280 nan 0.000 0.586 60 K N 2.204 122.101 120.400 -0.839 0.000 2.533 60 K HA 0.258 4.585 4.320 0.011 0.000 0.272 60 K C 0.640 176.701 176.600 -0.898 0.000 0.985 60 K CA -0.185 55.689 56.287 -0.689 0.000 0.876 60 K CB 2.060 34.322 32.500 -0.395 0.000 1.452 60 K HN 0.578 nan 8.250 nan 0.000 0.439 61 S N 0.281 115.715 115.700 -0.443 0.000 2.371 61 S HA -0.014 4.462 4.470 0.011 0.000 0.224 61 S C 0.706 175.216 174.600 -0.149 0.000 1.029 61 S CA 0.788 58.857 58.200 -0.218 0.000 0.978 61 S CB -0.047 63.119 63.200 -0.057 0.000 0.833 61 S HN 0.348 nan 8.310 nan 0.000 0.466 62 R N 0.452 120.877 120.500 -0.126 0.000 2.476 62 R HA 0.685 5.032 4.340 0.011 0.000 0.305 62 R C -1.544 174.735 176.300 -0.035 0.000 0.965 62 R CA -0.561 55.500 56.100 -0.065 0.000 0.867 62 R CB 0.972 31.249 30.300 -0.040 0.000 1.176 62 R HN 0.322 nan 8.270 nan 0.000 0.447 63 I N 2.331 122.894 120.570 -0.011 0.000 2.533 63 I HA 0.334 4.511 4.170 0.011 0.000 0.290 63 I C -0.500 175.624 176.117 0.012 0.000 1.056 63 I CA -0.887 60.441 61.300 0.046 0.000 1.057 63 I CB 2.426 40.459 38.000 0.055 0.000 1.240 63 I HN 0.394 nan 8.210 nan 0.000 0.423 64 Q N 5.331 125.143 119.800 0.020 0.000 2.303 64 Q HA 0.494 4.841 4.340 0.011 0.000 0.257 64 Q C -1.449 174.522 176.000 -0.048 0.000 0.941 64 Q CA -0.578 55.222 55.803 -0.004 0.000 0.931 64 Q CB 1.802 30.553 28.738 0.022 0.000 1.215 64 Q HN 0.512 nan 8.270 nan 0.000 0.437 65 V N 4.955 124.830 119.914 -0.065 0.000 2.509 65 V HA 0.446 4.573 4.120 0.011 0.000 0.284 65 V C -0.082 175.919 176.094 -0.155 0.000 1.047 65 V CA -0.402 61.837 62.300 -0.102 0.000 0.952 65 V CB 1.408 33.185 31.823 -0.077 0.000 0.988 65 V HN 0.777 nan 8.190 nan 0.000 0.469 66 R N 4.086 124.454 120.500 -0.220 0.000 2.534 66 R HA 0.747 5.094 4.340 0.011 0.000 0.301 66 R C -1.376 174.778 176.300 -0.243 0.000 0.961 66 R CA -0.639 55.249 56.100 -0.354 0.000 0.871 66 R CB 1.708 31.681 30.300 -0.544 0.000 1.170 66 R HN 0.487 nan 8.270 nan 0.000 0.446 70 E N 0.444 120.651 120.200 0.011 0.000 2.338 70 E HA 0.384 4.741 4.350 0.011 0.000 0.272 70 E C 0.606 177.371 176.600 0.275 0.000 1.029 70 E CA -0.521 55.904 56.400 0.042 0.000 0.872 70 E CB 1.409 30.998 29.700 -0.186 0.000 1.015 70 E HN 0.321 nan 8.360 nan 0.000 0.417 71 H N 2.753 121.917 119.070 0.157 0.000 2.311 71 H HA 0.079 4.641 4.556 0.011 0.000 0.289 71 H C 0.083 175.590 175.328 0.298 0.000 1.022 71 H CA -0.009 56.167 56.048 0.214 0.000 1.416 71 H CB 0.737 30.552 29.762 0.089 0.000 1.480 71 H HN 0.387 nan 8.280 nan 0.000 0.609 72 N N 1.839 120.639 118.700 0.167 0.000 2.401 72 N HA -0.014 4.733 4.740 0.011 0.000 0.255 72 N C 0.742 176.224 175.510 -0.047 0.000 1.110 72 N CA 0.023 53.120 53.050 0.078 0.000 0.949 72 N CB 0.751 39.316 38.487 0.130 0.000 1.110 72 N HN 0.455 nan 8.380 nan 0.000 0.490 73 I N 3.037 123.474 120.570 -0.222 0.000 3.291 73 I HA -0.044 4.133 4.170 0.011 0.000 0.279 73 I C 1.470 177.440 176.117 -0.244 0.000 1.294 73 I CA 0.772 61.759 61.300 -0.522 0.000 1.428 73 I CB 0.313 37.585 38.000 -1.214 0.000 1.070 73 I HN 0.480 nan 8.210 nan 0.000 0.478 74 E N -0.180 119.961 120.200 -0.097 0.000 2.201 74 E HA 0.197 4.554 4.350 0.011 0.000 0.193 74 E C 0.234 176.841 176.600 0.012 0.000 0.957 74 E CA 0.492 56.887 56.400 -0.009 0.000 0.858 74 E CB 0.395 30.108 29.700 0.021 0.000 0.816 74 E HN 0.138 nan 8.360 nan 0.000 0.475 75 V N 2.919 122.842 119.914 0.015 0.000 2.384 75 V HA 0.246 4.373 4.120 0.011 0.000 0.287 75 V C 0.389 176.506 176.094 0.038 0.000 1.020 75 V CA -0.579 61.741 62.300 0.034 0.000 0.850 75 V CB 1.528 33.377 31.823 0.044 0.000 0.987 75 V HN 0.082 nan 8.190 nan 0.000 0.436 76 L N 4.292 125.542 121.223 0.046 0.000 2.540 76 L HA 0.133 4.480 4.340 0.011 0.000 0.276 76 L C 1.121 178.021 176.870 0.051 0.000 1.212 76 L CA 0.556 55.431 54.840 0.058 0.000 0.893 76 L CB 0.338 42.441 42.059 0.073 0.000 1.138 76 L HN 0.768 nan 8.230 nan 0.000 0.491 77 E N 1.563 121.795 120.200 0.052 0.000 2.526 77 E HA 0.161 4.518 4.350 0.011 0.000 0.208 77 E C 1.196 177.818 176.600 0.037 0.000 0.997 77 E CA 0.502 56.929 56.400 0.045 0.000 0.961 77 E CB 0.903 30.634 29.700 0.053 0.000 1.030 77 E HN 1.036 nan 8.360 nan 0.000 0.483 78 G N 1.518 110.345 108.800 0.044 0.000 2.284 78 G HA2 -0.194 3.773 3.960 0.011 0.000 0.201 78 G HA3 -0.194 3.773 3.960 0.011 0.000 0.201 78 G C 0.677 175.601 174.900 0.041 0.000 0.998 78 G CA -0.202 44.923 45.100 0.041 0.000 0.651 78 G HN 0.144 nan 8.290 nan 0.000 0.489 79 N N 1.198 119.917 118.700 0.032 0.000 2.235 79 N HA 0.193 4.940 4.740 0.011 0.000 0.209 79 N C -0.028 175.488 175.510 0.009 0.000 1.122 79 N CA 0.213 53.277 53.050 0.022 0.000 0.845 79 N CB 0.617 39.114 38.487 0.016 0.000 1.004 79 N HN 0.526 nan 8.380 nan 0.000 0.499 80 E N 1.147 121.354 120.200 0.011 0.000 2.383 80 E HA 0.148 4.505 4.350 0.011 0.000 0.264 80 E C -0.139 176.435 176.600 -0.044 0.000 1.050 80 E CA 0.356 56.710 56.400 -0.077 0.000 0.896 80 E CB 0.800 30.425 29.700 -0.124 0.000 0.982 80 E HN 0.102 nan 8.360 nan 0.000 0.424 81 Q N 1.706 121.411 119.800 -0.159 0.000 2.330 81 Q HA 0.427 4.774 4.340 0.011 0.000 0.269 81 Q C -1.155 174.708 176.000 -0.228 0.000 1.022 81 Q CA -0.598 55.166 55.803 -0.064 0.000 0.796 81 Q CB 1.430 30.150 28.738 -0.030 0.000 1.271 81 Q HN 0.402 nan 8.270 nan 0.000 0.450 82 F N 3.215 123.138 119.950 -0.045 0.000 2.361 82 F HA 0.510 5.041 4.527 0.007 0.000 0.364 82 F C -0.137 175.633 175.800 -0.051 0.000 1.117 82 F CA -0.485 57.481 58.000 -0.056 0.000 1.071 82 F CB 0.732 39.696 39.000 -0.060 0.000 1.188 82 F HN 0.296 nan 8.300 nan 0.000 0.464 83 I N 3.680 124.274 120.570 0.039 0.000 2.534 83 I HA 0.265 4.442 4.170 0.011 0.000 0.288 83 I C -0.669 175.440 176.117 -0.013 0.000 1.077 83 I CA -0.894 60.412 61.300 0.010 0.000 1.051 83 I CB 1.645 39.630 38.000 -0.025 0.000 1.234 83 I HN 0.410 nan 8.210 nan 0.000 0.425 84 N N 4.023 122.716 118.700 -0.012 0.000 2.530 84 N HA 0.370 5.116 4.740 0.011 0.000 0.273 84 N C -0.004 175.473 175.510 -0.054 0.000 1.173 84 N CA -0.278 52.758 53.050 -0.024 0.000 0.967 84 N CB 1.733 40.209 38.487 -0.018 0.000 1.109 84 N HN 0.704 nan 8.380 nan 0.000 0.453 85 A N 0.994 123.780 122.820 -0.056 0.000 2.511 85 A HA 0.375 4.702 4.320 0.011 0.000 0.242 85 A C 1.084 178.615 177.584 -0.089 0.000 1.069 85 A CA 0.201 52.189 52.037 -0.083 0.000 0.763 85 A CB 0.128 19.091 19.000 -0.060 0.000 1.001 85 A HN 0.794 nan 8.150 nan 0.000 0.498 86 A N 2.647 125.386 122.820 -0.135 0.000 1.911 86 A HA 0.240 4.567 4.320 0.011 0.000 0.212 86 A C 0.968 178.494 177.584 -0.096 0.000 1.189 86 A CA 0.948 52.913 52.037 -0.119 0.000 0.639 86 A CB 0.124 19.029 19.000 -0.160 0.000 0.839 86 A HN 0.706 nan 8.150 nan 0.000 0.449 87 K N -0.330 119.992 120.400 -0.130 0.000 2.468 87 K HA 0.633 4.960 4.320 0.011 0.000 0.252 87 K C -1.864 174.738 176.600 0.003 0.000 0.932 87 K CA -0.301 55.956 56.287 -0.049 0.000 0.794 87 K CB 2.231 34.701 32.500 -0.050 0.000 1.241 87 K HN 0.196 nan 8.250 nan 0.000 0.428 88 I N 4.212 124.842 120.570 0.100 0.000 2.411 88 I HA 0.378 4.555 4.170 0.011 0.000 0.284 88 I C -0.583 175.697 176.117 0.272 0.000 1.012 88 I CA -0.605 60.807 61.300 0.188 0.000 1.119 88 I CB 1.131 39.237 38.000 0.178 0.000 1.261 88 I HN 0.389 nan 8.210 nan 0.000 0.448 89 I N 6.279 127.016 120.570 0.278 0.000 2.405 89 I HA 0.380 4.557 4.170 0.011 0.000 0.280 89 I C 0.195 176.496 176.117 0.306 0.000 1.027 89 I CA -0.461 61.003 61.300 0.273 0.000 1.161 89 I CB 1.098 39.266 38.000 0.280 0.000 1.300 89 I HN 0.546 nan 8.210 nan 0.000 0.463 90 R N 4.423 125.028 120.500 0.175 0.000 2.441 90 R HA 0.179 4.526 4.340 0.011 0.000 0.284 90 R C 0.337 176.690 176.300 0.088 0.000 1.070 90 R CA -0.509 55.637 56.100 0.077 0.000 1.047 90 R CB 0.612 30.801 30.300 -0.186 0.000 1.016 90 R HN 0.516 nan 8.270 nan 0.000 0.477 91 H N 5.368 124.375 119.070 -0.104 0.000 3.125 91 H HA -0.012 4.550 4.556 0.011 0.000 0.310 91 H C -1.751 173.491 175.328 -0.143 0.000 0.980 91 H CA -1.020 54.801 56.048 -0.378 0.000 1.422 91 H CB 1.345 30.733 29.762 -0.623 0.000 1.432 91 H HN 0.516 nan 8.280 nan 0.000 0.577 92 P HA -0.128 nan 4.420 nan 0.000 0.218 92 P C 0.476 177.832 177.300 0.095 0.000 1.148 92 P CA 1.491 64.574 63.100 -0.029 0.000 0.822 92 P CB 0.220 31.877 31.700 -0.072 0.000 0.784 93 Q N -2.050 117.899 119.800 0.247 0.000 2.212 93 Q HA 0.066 4.413 4.340 0.011 0.000 0.213 93 Q C -0.166 175.907 176.000 0.122 0.000 0.874 93 Q CA -0.562 55.343 55.803 0.170 0.000 0.965 93 Q CB -0.395 28.433 28.738 0.149 0.000 1.074 93 Q HN 0.295 nan 8.270 nan 0.000 0.473 94 Y N 1.663 121.982 120.300 0.032 0.000 2.620 94 Y HA -0.017 4.540 4.550 0.013 0.000 0.330 94 Y C -0.282 175.595 175.900 -0.038 0.000 1.186 94 Y CA -0.091 57.992 58.100 -0.029 0.000 1.467 94 Y CB 0.504 38.954 38.460 -0.017 0.000 1.262 94 Y HN -0.045 nan 8.280 nan 0.000 0.550 95 D N 6.680 126.694 120.400 -0.643 0.000 2.392 95 D HA 0.163 4.810 4.640 0.011 0.000 0.228 95 D C 0.953 176.717 176.300 -0.894 0.000 1.074 95 D CA -0.353 53.298 54.000 -0.582 0.000 0.838 95 D CB 0.912 41.516 40.800 -0.327 0.000 1.067 95 D HN 0.877 nan 8.370 nan 0.000 0.511 96 R N 3.646 123.704 120.500 -0.738 0.000 2.083 96 R HA -0.157 4.190 4.340 0.011 0.000 0.237 96 R C 1.495 177.599 176.300 -0.327 0.000 1.137 96 R CA 1.470 57.290 56.100 -0.467 0.000 0.951 96 R CB 0.243 30.453 30.300 -0.149 0.000 0.851 96 R HN 0.320 nan 8.270 nan 0.000 0.434 97 K N -0.716 119.518 120.400 -0.276 0.000 2.002 97 K HA -0.099 4.228 4.320 0.011 0.000 0.209 97 K C 2.066 178.477 176.600 -0.316 0.000 1.048 97 K CA 2.061 58.204 56.287 -0.241 0.000 0.930 97 K CB -0.144 32.245 32.500 -0.185 0.000 0.714 97 K HN 0.430 nan 8.250 nan 0.000 0.438 98 T N -1.109 113.246 114.554 -0.331 0.000 3.081 98 T HA 0.145 4.502 4.350 0.011 0.000 0.255 98 T C 1.045 175.469 174.700 -0.460 0.000 1.113 98 T CA -0.022 61.856 62.100 -0.371 0.000 1.082 98 T CB -0.152 68.564 68.868 -0.253 0.000 0.939 98 T HN 0.254 nan 8.240 nan 0.000 0.506 99 L N 0.644 121.609 121.223 -0.430 0.000 4.232 99 L HA -0.186 4.161 4.340 0.011 0.000 0.415 99 L C 0.363 177.147 176.870 -0.143 0.000 1.168 99 L CA 0.159 54.808 54.840 -0.318 0.000 0.966 99 L CB -2.151 39.666 42.059 -0.402 0.000 2.052 99 L HN 0.595 nan 8.230 nan 0.000 0.887 100 N N 1.515 120.104 118.700 -0.185 0.000 2.497 100 N HA 0.049 4.796 4.740 0.011 0.000 0.271 100 N C 0.522 175.993 175.510 -0.064 0.000 1.142 100 N CA 0.054 53.057 53.050 -0.078 0.000 0.965 100 N CB 0.376 38.804 38.487 -0.098 0.000 1.077 100 N HN 0.286 nan 8.380 nan 0.000 0.462 101 N N 1.890 120.581 118.700 -0.014 0.000 2.783 101 N HA -0.185 4.562 4.740 0.011 0.000 0.247 101 N C -1.286 174.211 175.510 -0.022 0.000 1.089 101 N CA 0.571 53.529 53.050 -0.153 0.000 0.690 101 N CB -1.128 37.171 38.487 -0.312 0.000 0.991 101 N HN 0.684 nan 8.380 nan 0.000 0.552 102 D N 1.276 121.731 120.400 0.092 0.000 2.551 102 D HA 0.464 5.111 4.640 0.011 0.000 0.223 102 D C -0.005 176.333 176.300 0.064 0.000 1.144 102 D CA 0.140 54.290 54.000 0.250 0.000 1.025 102 D CB -0.203 40.786 40.800 0.314 0.000 1.085 102 D HN 0.483 nan 8.370 nan 0.000 0.506 103 I N 2.116 122.660 120.570 -0.043 0.000 2.787 103 I HA 0.409 4.586 4.170 0.011 0.000 0.294 103 I C -1.856 174.282 176.117 0.034 0.000 1.365 103 I CA -0.754 60.503 61.300 -0.072 0.000 1.029 103 I CB 1.675 39.463 38.000 -0.352 0.000 1.313 103 I HN 0.179 nan 8.210 nan 0.000 0.431 104 M N 7.594 127.289 119.600 0.159 0.000 2.365 104 M HA 0.525 5.012 4.480 0.011 0.000 0.287 104 M C -2.342 174.134 176.300 0.294 0.000 1.154 104 M CA -0.537 54.908 55.300 0.242 0.000 0.941 104 M CB 2.098 34.792 32.600 0.158 0.000 1.704 104 M HN 0.498 nan 8.290 nan 0.000 0.479 105 L N 5.046 126.480 121.223 0.352 0.000 2.329 105 L HA 0.647 4.994 4.340 0.011 0.000 0.279 105 L C -1.169 175.909 176.870 0.346 0.000 1.014 105 L CA -0.700 54.347 54.840 0.344 0.000 0.814 105 L CB 2.156 44.385 42.059 0.284 0.000 1.257 105 L HN 0.673 nan 8.230 nan 0.000 0.424 106 I N 3.329 124.073 120.570 0.290 0.000 2.418 106 I HA 0.283 4.460 4.170 0.011 0.000 0.287 106 I C -0.172 175.864 176.117 -0.135 0.000 1.008 106 I CA -0.484 60.871 61.300 0.092 0.000 1.104 106 I CB 1.796 39.820 38.000 0.040 0.000 1.264 106 I HN 0.476 nan 8.210 nan 0.000 0.438 107 K N 7.190 127.245 120.400 -0.575 0.000 2.276 107 K HA 0.480 4.807 4.320 0.011 0.000 0.283 107 K C -0.813 175.446 176.600 -0.568 0.000 1.044 107 K CA -0.485 55.084 56.287 -1.197 0.000 0.944 107 K CB 0.781 32.385 32.500 -1.494 0.000 1.012 107 K HN 0.566 nan 8.250 nan 0.000 0.472 108 L N 3.514 124.450 121.223 -0.479 0.000 2.371 108 L HA 0.053 4.400 4.340 0.011 0.000 0.272 108 L C 1.713 178.448 176.870 -0.226 0.000 1.124 108 L CA -0.302 54.385 54.840 -0.254 0.000 0.816 108 L CB 1.464 43.421 42.059 -0.169 0.000 1.129 108 L HN 0.879 nan 8.230 nan 0.000 0.448 109 S N 0.031 115.644 115.700 -0.145 0.000 2.447 109 S HA -0.051 4.426 4.470 0.011 0.000 0.233 109 S C 0.702 175.250 174.600 -0.086 0.000 1.006 109 S CA 0.440 58.574 58.200 -0.111 0.000 0.957 109 S CB -0.175 62.981 63.200 -0.073 0.000 0.773 109 S HN 0.738 nan 8.310 nan 0.000 0.507 110 S N -0.153 115.502 115.700 -0.076 0.000 2.627 110 S HA 0.616 5.093 4.470 0.011 0.000 0.283 110 S C -0.818 173.751 174.600 -0.051 0.000 1.127 110 S CA -1.235 56.934 58.200 -0.052 0.000 0.863 110 S CB 1.364 64.547 63.200 -0.028 0.000 1.121 110 S HN 0.295 nan 8.310 nan 0.000 0.479 111 R N 0.932 121.415 120.500 -0.029 0.000 2.449 111 R HA 0.466 4.813 4.340 0.011 0.000 0.296 111 R C 0.678 176.976 176.300 -0.005 0.000 1.047 111 R CA 0.132 56.224 56.100 -0.013 0.000 1.018 111 R CB 0.263 30.566 30.300 0.005 0.000 0.962 111 R HN 0.830 nan 8.270 nan 0.000 0.428 112 A N 3.136 125.956 122.820 -0.000 0.000 2.466 112 A HA 0.138 4.465 4.320 0.011 0.000 0.238 112 A C 0.091 177.685 177.584 0.015 0.000 1.074 112 A CA -0.363 51.678 52.037 0.006 0.000 0.774 112 A CB 0.564 19.572 19.000 0.013 0.000 1.015 112 A HN 0.494 nan 8.150 nan 0.000 0.498 113 V N 3.855 123.778 119.914 0.015 0.000 2.385 113 V HA 0.173 4.300 4.120 0.011 0.000 0.269 113 V C -0.079 176.028 176.094 0.022 0.000 1.043 113 V CA -0.438 61.873 62.300 0.018 0.000 0.906 113 V CB 0.787 32.620 31.823 0.016 0.000 0.995 113 V HN 0.592 nan 8.190 nan 0.000 0.467 114 I N 6.302 126.888 120.570 0.026 0.000 2.371 114 I HA 0.421 4.598 4.170 0.011 0.000 0.290 114 I C 0.256 176.388 176.117 0.026 0.000 1.028 114 I CA 0.151 61.469 61.300 0.030 0.000 1.345 114 I CB 0.741 38.762 38.000 0.035 0.000 1.407 114 I HN 0.906 nan 8.210 nan 0.000 0.501 115 N N 4.349 123.064 118.700 0.026 0.000 3.621 115 N HA 0.500 5.247 4.740 0.011 0.000 0.345 115 N C 0.259 175.783 175.510 0.024 0.000 1.646 115 N CA -0.357 52.706 53.050 0.022 0.000 0.731 115 N CB 0.286 38.784 38.487 0.017 0.000 2.435 115 N HN 0.278 nan 8.380 nan 0.000 0.613 116 A N -1.119 121.713 122.820 0.018 0.000 2.123 116 A HA 0.199 4.526 4.320 0.011 0.000 0.214 116 A C 1.847 179.440 177.584 0.015 0.000 1.152 116 A CA 0.825 52.873 52.037 0.018 0.000 0.728 116 A CB -0.506 18.501 19.000 0.012 0.000 0.814 116 A HN 0.447 nan 8.150 nan 0.000 0.464 117 R N -1.472 119.036 120.500 0.012 0.000 2.237 117 R HA 0.233 4.580 4.340 0.011 0.000 0.195 117 R C -0.510 175.794 176.300 0.008 0.000 0.956 117 R CA 0.640 56.744 56.100 0.007 0.000 1.029 117 R CB 0.563 30.867 30.300 0.007 0.000 0.972 117 R HN 0.213 nan 8.270 nan 0.000 0.493 118 V N 1.220 121.145 119.914 0.018 0.000 2.409 118 V HA 0.505 4.632 4.120 0.011 0.000 0.290 118 V C -0.855 175.267 176.094 0.046 0.000 1.017 118 V CA -0.563 61.752 62.300 0.026 0.000 0.841 118 V CB 1.395 33.229 31.823 0.018 0.000 1.003 118 V HN 0.312 nan 8.190 nan 0.000 0.426 119 S N 2.223 117.967 115.700 0.073 0.000 2.688 119 S HA 0.770 5.247 4.470 0.011 0.000 0.275 119 S C -0.292 174.398 174.600 0.149 0.000 1.175 119 S CA -0.453 57.804 58.200 0.095 0.000 0.818 119 S CB 2.018 65.270 63.200 0.087 0.000 1.157 119 S HN 0.814 nan 8.310 nan 0.000 0.482 120 T N -1.004 113.625 114.554 0.124 0.000 2.881 120 T HA 0.744 5.101 4.350 0.011 0.000 0.278 120 T C -0.479 174.273 174.700 0.087 0.000 0.982 120 T CA -0.582 61.588 62.100 0.117 0.000 0.989 120 T CB 0.765 69.678 68.868 0.075 0.000 1.058 120 T HN 0.734 nan 8.240 nan 0.000 0.529 121 I N 1.061 121.630 120.570 -0.002 0.000 2.509 121 I HA 0.530 4.707 4.170 0.011 0.000 0.293 121 I C 0.169 176.229 176.117 -0.095 0.000 1.020 121 I CA -0.466 60.730 61.300 -0.173 0.000 1.088 121 I CB 2.071 39.729 38.000 -0.570 0.000 1.267 121 I HN 0.902 nan 8.210 nan 0.000 0.430 122 S N 6.457 122.104 115.700 -0.088 0.000 2.572 122 S HA 0.439 4.916 4.470 0.011 0.000 0.279 122 S C 0.034 174.613 174.600 -0.035 0.000 1.341 122 S CA -0.485 57.689 58.200 -0.044 0.000 1.043 122 S CB 0.193 63.373 63.200 -0.033 0.000 0.887 122 S HN 0.553 nan 8.310 nan 0.000 0.516 123 L N 4.717 125.937 121.223 -0.004 0.000 2.466 123 L HA 0.422 4.769 4.340 0.011 0.000 0.257 123 L C -1.810 175.085 176.870 0.041 0.000 1.189 123 L CA -2.009 52.847 54.840 0.025 0.000 0.813 123 L CB 0.312 42.390 42.059 0.033 0.000 1.118 123 L HN 0.561 nan 8.230 nan 0.000 0.471 124 P HA 0.168 nan 4.420 nan 0.000 0.284 124 P C -0.747 176.660 177.300 0.178 0.000 1.253 124 P CA -0.359 62.806 63.100 0.108 0.000 0.800 124 P CB 1.172 32.949 31.700 0.129 0.000 0.961 128 P HA 0.328 nan 4.420 nan 0.000 0.273 128 P C -2.641 174.359 177.300 -0.500 0.000 1.250 128 P CA -0.886 61.660 63.100 -0.923 0.000 0.793 128 P CB -0.543 30.719 31.700 -0.730 0.000 1.011 129 P HA 0.118 nan 4.420 nan 0.000 0.267 129 P C -0.449 176.692 177.300 -0.266 0.000 1.205 129 P CA 0.312 63.175 63.100 -0.395 0.000 0.765 129 P CB 0.355 31.635 31.700 -0.700 0.000 0.828 133 G N 2.169 110.950 108.800 -0.032 0.000 2.284 133 G HA2 -0.272 3.695 3.960 0.011 0.000 0.230 133 G HA3 -0.272 3.695 3.960 0.011 0.000 0.230 133 G C 0.356 175.237 174.900 -0.032 0.000 1.021 133 G CA 0.143 45.224 45.100 -0.031 0.000 0.619 133 G HN 1.009 nan 8.290 nan 0.000 0.510 134 T N 2.537 117.069 114.554 -0.036 0.000 2.905 134 T HA 0.331 4.688 4.350 0.011 0.000 0.299 134 T C 0.558 175.240 174.700 -0.030 0.000 1.024 134 T CA 0.914 62.993 62.100 -0.034 0.000 1.151 134 T CB 1.118 69.959 68.868 -0.045 0.000 0.987 134 T HN 0.569 nan 8.240 nan 0.000 0.535 135 K N 2.880 123.269 120.400 -0.018 0.000 2.322 135 K HA 0.333 4.660 4.320 0.011 0.000 0.283 135 K C -0.883 175.713 176.600 -0.006 0.000 1.042 135 K CA -0.534 55.749 56.287 -0.008 0.000 0.958 135 K CB 0.190 32.699 32.500 0.015 0.000 0.984 135 K HN 0.650 nan 8.250 nan 0.000 0.473 136 c N 3.611 122.204 118.600 -0.013 0.000 2.848 136 c HA 0.518 5.095 4.570 0.011 0.000 0.317 136 c C -0.988 173.104 174.090 0.003 0.000 1.260 136 c CA -1.108 55.212 56.329 -0.015 0.000 1.656 136 c CB 1.112 43.592 42.510 -0.050 0.000 2.174 136 c HN 0.834 nan 8.230 nan 0.000 0.479 137 L N 2.289 123.520 121.223 0.015 0.000 2.305 137 L HA 0.712 5.059 4.340 0.011 0.000 0.284 137 L C -0.793 176.075 176.870 -0.003 0.000 1.013 137 L CA 0.017 54.876 54.840 0.032 0.000 0.819 137 L CB 0.491 42.597 42.059 0.079 0.000 1.227 137 L HN 0.567 nan 8.230 nan 0.000 0.417 138 I N 3.899 124.445 120.570 -0.040 0.000 2.460 138 I HA 0.667 4.844 4.170 0.011 0.000 0.298 138 I C -0.176 175.883 176.117 -0.095 0.000 0.989 138 I CA -0.283 60.984 61.300 -0.055 0.000 1.173 138 I CB 1.930 39.896 38.000 -0.057 0.000 1.338 138 I HN 0.698 nan 8.210 nan 0.000 0.456 139 S N 3.016 118.652 115.700 -0.107 0.000 2.564 139 S HA 1.002 5.479 4.470 0.011 0.000 0.274 139 S C -0.556 173.886 174.600 -0.263 0.000 1.124 139 S CA -0.686 57.375 58.200 -0.231 0.000 0.869 139 S CB 2.291 65.322 63.200 -0.283 0.000 1.105 139 S HN 1.171 nan 8.310 nan 0.000 0.472 140 G N -0.024 108.526 108.800 -0.417 0.000 2.328 140 G HA2 0.400 4.366 3.960 0.011 0.000 0.295 140 G HA3 0.400 4.366 3.960 0.011 0.000 0.295 140 G C -1.412 173.226 174.900 -0.436 0.000 1.413 140 G CA -0.807 44.056 45.100 -0.395 0.000 0.817 140 G HN 0.644 nan 8.290 nan 0.000 0.546 141 W N 1.347 122.614 121.300 -0.056 0.000 3.015 141 W HA 0.399 5.063 4.660 0.008 0.000 0.429 141 W C 1.075 177.632 176.519 0.064 0.000 0.976 141 W CA -0.211 57.103 57.345 -0.052 0.000 2.086 141 W CB 0.721 30.059 29.460 -0.204 0.000 1.125 141 W HN 0.809 nan 8.180 nan 0.000 0.721 142 G N 1.291 110.204 108.800 0.187 0.000 2.683 142 G HA2 -0.093 3.874 3.960 0.011 0.000 0.260 142 G HA3 -0.093 3.874 3.960 0.011 0.000 0.260 142 G C 0.019 174.990 174.900 0.119 0.000 1.238 142 G CA -0.370 44.825 45.100 0.158 0.000 0.934 142 G HN -0.021 nan 8.290 nan 0.000 0.534 143 N N -0.847 117.911 118.700 0.097 0.000 2.458 143 N HA 0.058 4.805 4.740 0.011 0.000 0.258 143 N C 1.411 176.954 175.510 0.054 0.000 1.219 143 N CA 0.676 53.770 53.050 0.074 0.000 0.902 143 N CB 0.975 39.500 38.487 0.063 0.000 1.076 143 N HN 0.459 nan 8.380 nan 0.000 0.455 144 T N -0.297 114.285 114.554 0.045 0.000 3.054 144 T HA 0.495 4.852 4.350 0.011 0.000 0.255 144 T C 0.281 174.998 174.700 0.029 0.000 1.035 144 T CA -0.363 61.755 62.100 0.030 0.000 0.941 144 T CB 0.045 68.927 68.868 0.025 0.000 1.026 144 T HN 0.465 nan 8.240 nan 0.000 0.533 145 A N 1.185 124.024 122.820 0.032 0.000 2.342 145 A HA 0.689 5.016 4.320 0.011 0.000 0.323 145 A C 1.278 178.880 177.584 0.031 0.000 1.125 145 A CA -0.324 51.730 52.037 0.028 0.000 0.785 145 A CB 1.369 20.385 19.000 0.026 0.000 1.221 145 A HN 0.297 nan 8.150 nan 0.000 0.463 146 S N 1.101 116.818 115.700 0.028 0.000 2.419 146 S HA -0.012 4.465 4.470 0.011 0.000 0.233 146 S C 0.816 175.434 174.600 0.030 0.000 1.016 146 S CA 1.070 59.288 58.200 0.031 0.000 0.974 146 S CB -0.550 62.666 63.200 0.027 0.000 0.786 146 S HN 1.545 nan 8.310 nan 0.000 0.492 147 S N -0.302 115.413 115.700 0.026 0.000 2.540 147 S HA 0.742 5.219 4.470 0.011 0.000 0.275 147 S C -0.061 174.552 174.600 0.022 0.000 1.123 147 S CA -0.441 57.774 58.200 0.024 0.000 0.907 147 S CB 1.386 64.599 63.200 0.021 0.000 1.081 147 S HN 1.551 nan 8.310 nan 0.000 0.476 148 G N 0.468 109.281 108.800 0.022 0.000 2.733 148 G HA2 0.434 4.401 3.960 0.011 0.000 0.686 148 G HA3 0.434 4.401 3.960 0.011 0.000 0.686 148 G C -0.079 174.835 174.900 0.023 0.000 1.373 148 G CA -0.556 44.556 45.100 0.020 0.000 0.838 148 G HN 1.891 nan 8.290 nan 0.000 0.588 149 A N 1.050 123.883 122.820 0.021 0.000 2.409 149 A HA 0.695 5.022 4.320 0.011 0.000 0.262 149 A C 0.358 177.957 177.584 0.026 0.000 1.113 149 A CA 1.034 53.086 52.037 0.024 0.000 0.790 149 A CB 1.019 20.029 19.000 0.017 0.000 1.046 149 A HN 1.302 nan 8.150 nan 0.000 0.496 153 D N 0.052 120.514 120.400 0.103 0.000 2.137 153 D HA 0.007 4.654 4.640 0.011 0.000 0.202 153 D C 0.067 176.444 176.300 0.128 0.000 0.970 153 D CA 1.244 55.296 54.000 0.088 0.000 0.837 153 D CB 0.373 41.209 40.800 0.059 0.000 0.981 153 D HN 0.446 nan 8.370 nan 0.000 0.475 154 E N 0.276 120.516 120.200 0.068 0.000 2.249 154 E HA 0.246 4.603 4.350 0.011 0.000 0.280 154 E C -0.522 175.958 176.600 -0.200 0.000 1.016 154 E CA -0.876 55.462 56.400 -0.103 0.000 0.830 154 E CB 1.749 31.383 29.700 -0.109 0.000 1.081 154 E HN -0.058 nan 8.360 nan 0.000 0.395 155 L N 3.734 124.673 121.223 -0.474 0.000 2.640 155 L HA -0.115 4.232 4.340 0.011 0.000 0.280 155 L C -0.407 176.140 176.870 -0.539 0.000 1.229 155 L CA 0.894 55.206 54.840 -0.880 0.000 0.919 155 L CB 0.107 41.641 42.059 -0.875 0.000 1.168 155 L HN 0.426 nan 8.230 nan 0.000 0.496 156 Q N 4.217 123.709 119.800 -0.512 0.000 2.222 156 Q HA 0.404 4.751 4.340 0.011 0.000 0.252 156 Q C -0.796 174.941 176.000 -0.439 0.000 0.926 156 Q CA -0.315 55.263 55.803 -0.376 0.000 0.899 156 Q CB 1.838 30.424 28.738 -0.253 0.000 1.250 156 Q HN 0.717 nan 8.270 nan 0.000 0.441 157 c N 1.827 120.075 118.600 -0.586 0.000 2.707 157 c HA 0.791 5.368 4.570 0.011 0.000 0.313 157 c C -0.907 172.751 174.090 -0.719 0.000 1.209 157 c CA -0.615 55.314 56.329 -0.667 0.000 1.635 157 c CB 1.662 43.658 42.510 -0.856 0.000 2.206 157 c HN 0.781 nan 8.230 nan 0.000 0.485 158 L N 2.761 123.795 121.223 -0.316 0.000 2.526 158 L HA 0.515 4.862 4.340 0.011 0.000 0.263 158 L C -1.447 175.482 176.870 0.099 0.000 0.943 158 L CA 0.163 54.975 54.840 -0.047 0.000 0.859 158 L CB 1.761 43.825 42.059 0.008 0.000 1.313 158 L HN 0.627 nan 8.230 nan 0.000 0.406 159 D N 4.930 125.478 120.400 0.246 0.000 2.274 159 D HA 0.664 5.311 4.640 0.011 0.000 0.239 159 D C -0.641 175.797 176.300 0.231 0.000 1.104 159 D CA 0.086 54.208 54.000 0.202 0.000 0.840 159 D CB 1.985 42.912 40.800 0.212 0.000 1.100 159 D HN 0.726 nan 8.370 nan 0.000 0.477 160 A N 3.880 126.750 122.820 0.083 0.000 2.515 160 A HA 0.739 5.066 4.320 0.011 0.000 0.298 160 A C -2.843 174.635 177.584 -0.177 0.000 1.059 160 A CA -1.318 50.661 52.037 -0.098 0.000 0.698 160 A CB 2.632 21.542 19.000 -0.149 0.000 1.289 160 A HN 0.262 nan 8.150 nan 0.000 0.404 161 P HA 0.495 nan 4.420 nan 0.000 0.289 161 P C -0.658 176.554 177.300 -0.148 0.000 1.293 161 P CA -0.518 62.482 63.100 -0.167 0.000 0.897 161 P CB 1.520 33.133 31.700 -0.145 0.000 1.166 162 V N 2.688 122.566 119.914 -0.060 0.000 2.521 162 V HA 0.060 4.187 4.120 0.011 0.000 0.286 162 V C 0.929 177.017 176.094 -0.009 0.000 1.034 162 V CA 0.119 62.426 62.300 0.011 0.000 1.045 162 V CB -0.282 31.568 31.823 0.046 0.000 0.974 162 V HN 0.335 nan 8.190 nan 0.000 0.480 163 L N 4.212 125.443 121.223 0.013 0.000 2.399 163 L HA 0.460 4.807 4.340 0.011 0.000 0.265 163 L C 0.883 177.776 176.870 0.039 0.000 1.089 163 L CA -0.317 54.526 54.840 0.005 0.000 0.802 163 L CB 1.645 43.703 42.059 -0.002 0.000 1.180 163 L HN 0.810 nan 8.230 nan 0.000 0.454 164 S N 0.220 115.934 115.700 0.024 0.000 2.584 164 S HA 0.017 4.494 4.470 0.011 0.000 0.270 164 S C 0.739 175.369 174.600 0.050 0.000 1.346 164 S CA -0.527 57.690 58.200 0.028 0.000 1.018 164 S CB 1.140 64.349 63.200 0.016 0.000 0.899 164 S HN 0.590 nan 8.310 nan 0.000 0.542 165 Q N 1.389 121.220 119.800 0.052 0.000 2.135 165 Q HA -0.102 4.245 4.340 0.011 0.000 0.204 165 Q C 2.514 178.551 176.000 0.062 0.000 0.981 165 Q CA 1.989 57.833 55.803 0.069 0.000 0.856 165 Q CB -1.341 27.430 28.738 0.056 0.000 0.902 165 Q HN 0.937 nan 8.270 nan 0.000 0.425 166 A N 1.071 123.917 122.820 0.043 0.000 1.865 166 A HA -0.237 4.090 4.320 0.011 0.000 0.217 166 A C 2.095 179.702 177.584 0.039 0.000 1.191 166 A CA 1.958 54.017 52.037 0.037 0.000 0.623 166 A CB -0.440 18.574 19.000 0.024 0.000 0.826 166 A HN 0.343 nan 8.150 nan 0.000 0.444 167 K N -1.126 119.294 120.400 0.034 0.000 2.097 167 K HA -0.148 4.179 4.320 0.011 0.000 0.206 167 K C 2.112 178.739 176.600 0.045 0.000 1.049 167 K CA 1.250 57.554 56.287 0.027 0.000 0.933 167 K CB -0.549 31.962 32.500 0.019 0.000 0.717 167 K HN 0.588 nan 8.250 nan 0.000 0.442 168 c N 1.317 119.961 118.600 0.073 0.000 2.453 168 c HA -0.073 4.503 4.570 0.011 0.000 0.277 168 c C 2.363 176.549 174.090 0.161 0.000 1.262 168 c CA 0.958 57.360 56.329 0.121 0.000 1.718 168 c CB -0.477 42.103 42.510 0.117 0.000 2.031 168 c HN 0.445 nan 8.230 nan 0.000 0.480 169 E N 0.456 120.729 120.200 0.122 0.000 2.077 169 E HA -0.094 4.263 4.350 0.011 0.000 0.193 169 E C 2.321 178.984 176.600 0.105 0.000 0.989 169 E CA 1.471 57.947 56.400 0.126 0.000 0.800 169 E CB -0.246 29.507 29.700 0.088 0.000 0.746 169 E HN 0.700 nan 8.360 nan 0.000 0.452 170 A N 0.420 123.276 122.820 0.060 0.000 1.883 170 A HA -0.225 4.102 4.320 0.011 0.000 0.217 170 A C 2.309 179.882 177.584 -0.018 0.000 1.186 170 A CA 1.999 54.049 52.037 0.022 0.000 0.624 170 A CB -0.638 18.367 19.000 0.008 0.000 0.822 170 A HN 0.208 nan 8.150 nan 0.000 0.444 171 S N -1.802 113.866 115.700 -0.055 0.000 2.399 171 S HA -0.066 4.411 4.470 0.011 0.000 0.231 171 S C -0.019 174.330 174.600 -0.417 0.000 1.022 171 S CA 0.952 58.994 58.200 -0.264 0.000 0.983 171 S CB -0.315 62.697 63.200 -0.314 0.000 0.803 171 S HN 0.606 nan 8.310 nan 0.000 0.480 172 Y N 1.516 121.855 120.300 0.066 0.000 2.748 172 Y HA 0.331 4.888 4.550 0.012 0.000 0.359 172 Y C -2.732 173.238 175.900 0.117 0.000 1.030 172 Y CA -2.924 55.254 58.100 0.130 0.000 1.169 172 Y CB 0.544 39.148 38.460 0.240 0.000 1.127 172 Y HN 0.029 nan 8.280 nan 0.000 0.644 173 P HA 0.067 nan 4.420 nan 0.000 0.264 173 P C 0.978 178.343 177.300 0.108 0.000 1.236 173 P CA 1.326 64.491 63.100 0.110 0.000 0.811 173 P CB 0.815 32.553 31.700 0.062 0.000 0.840 174 G N 3.944 112.805 108.800 0.102 0.000 2.179 174 G HA2 -0.238 3.729 3.960 0.011 0.000 0.260 174 G HA3 -0.238 3.729 3.960 0.011 0.000 0.260 174 G C 0.994 175.935 174.900 0.068 0.000 0.977 174 G CA -0.015 45.127 45.100 0.070 0.000 0.641 174 G HN 0.448 nan 8.290 nan 0.000 0.533 175 K N -0.368 120.111 120.400 0.131 0.000 2.348 175 K HA 0.344 4.671 4.320 0.011 0.000 0.194 175 K C 1.139 177.846 176.600 0.178 0.000 1.052 175 K CA 0.127 56.476 56.287 0.104 0.000 1.004 175 K CB 0.444 33.047 32.500 0.170 0.000 0.873 175 K HN 0.419 nan 8.250 nan 0.000 0.523 176 I N 3.487 124.192 120.570 0.226 0.000 2.322 176 I HA 0.037 4.214 4.170 0.011 0.000 0.292 176 I C 0.973 177.176 176.117 0.143 0.000 1.060 176 I CA 0.008 61.441 61.300 0.221 0.000 1.309 176 I CB 0.216 38.335 38.000 0.198 0.000 1.415 176 I HN 0.061 nan 8.210 nan 0.000 0.492 177 T N 1.856 116.492 114.554 0.137 0.000 2.884 177 T HA 0.260 4.617 4.350 0.011 0.000 0.277 177 T C 1.224 175.988 174.700 0.106 0.000 0.976 177 T CA -0.203 61.954 62.100 0.094 0.000 0.956 177 T CB 1.246 70.152 68.868 0.063 0.000 1.113 177 T HN 0.550 nan 8.240 nan 0.000 0.554 178 S N 0.174 115.920 115.700 0.077 0.000 2.555 178 S HA -0.015 4.462 4.470 0.011 0.000 0.230 178 S C 1.015 175.674 174.600 0.098 0.000 0.978 178 S CA 0.023 58.268 58.200 0.075 0.000 0.934 178 S CB -0.587 62.636 63.200 0.038 0.000 0.766 178 S HN 0.699 nan 8.310 nan 0.000 0.533 179 N N 0.948 119.723 118.700 0.124 0.000 2.276 179 N HA 0.379 5.126 4.740 0.011 0.000 0.212 179 N C -0.396 175.280 175.510 0.277 0.000 1.127 179 N CA 0.264 53.428 53.050 0.190 0.000 0.834 179 N CB 0.154 38.757 38.487 0.192 0.000 1.014 179 N HN 0.532 nan 8.380 nan 0.000 0.491 180 M N 0.108 119.868 119.600 0.267 0.000 2.593 180 M HA 0.489 4.976 4.480 0.011 0.000 0.290 180 M C -1.238 175.295 176.300 0.388 0.000 1.244 180 M CA -1.019 54.456 55.300 0.292 0.000 0.857 180 M CB 2.584 35.311 32.600 0.212 0.000 1.738 180 M HN -0.048 nan 8.290 nan 0.000 0.461 181 F N -1.042 118.956 119.950 0.080 0.000 2.711 181 F HA 0.835 5.369 4.527 0.011 0.000 0.313 181 F C -1.818 174.031 175.800 0.083 0.000 1.141 181 F CA -1.561 56.478 58.000 0.066 0.000 0.941 181 F CB 0.898 39.934 39.000 0.061 0.000 1.349 181 F HN 0.514 nan 8.300 nan 0.000 0.464 182 c N 1.741 120.415 118.600 0.124 0.000 2.379 182 c HA 0.838 5.415 4.570 0.011 0.000 0.323 182 c C -0.662 173.447 174.090 0.033 0.000 1.262 182 c CA -0.715 55.625 56.329 0.019 0.000 1.581 182 c CB 1.024 43.561 42.510 0.045 0.000 2.221 182 c HN 0.654 nan 8.230 nan 0.000 0.497 183 V N 4.462 124.372 119.914 -0.007 0.000 2.398 183 V HA 0.414 4.541 4.120 0.011 0.000 0.282 183 V C -0.877 175.154 176.094 -0.105 0.000 1.014 183 V CA -0.237 61.983 62.300 -0.133 0.000 0.838 183 V CB 0.508 32.091 31.823 -0.400 0.000 1.018 183 V HN 0.710 nan 8.190 nan 0.000 0.432 184 F N 3.903 123.871 119.950 0.031 0.000 2.436 184 F HA 0.488 5.022 4.527 0.011 0.000 0.340 184 F C 1.129 176.938 175.800 0.015 0.000 1.113 184 F CA -0.675 57.338 58.000 0.022 0.000 1.022 184 F CB 1.694 40.706 39.000 0.020 0.000 1.128 184 F HN 0.267 nan 8.300 nan 0.000 0.466 185 L N 1.768 123.072 121.223 0.136 0.000 2.376 185 L HA -0.077 4.270 4.340 0.011 0.000 0.219 185 L C 1.291 178.208 176.870 0.079 0.000 1.133 185 L CA 0.960 55.845 54.840 0.074 0.000 0.816 185 L CB -0.298 41.784 42.059 0.037 0.000 0.933 185 L HN 0.668 nan 8.230 nan 0.000 0.449 186 E N 0.223 120.494 120.200 0.117 0.000 2.482 186 E HA 0.147 4.504 4.350 0.011 0.000 0.196 186 E C 0.889 177.530 176.600 0.068 0.000 1.047 186 E CA 0.469 56.915 56.400 0.076 0.000 0.869 186 E CB -0.069 29.669 29.700 0.064 0.000 0.836 186 E HN 0.326 nan 8.360 nan 0.000 0.520 187 G N 2.175 111.042 108.800 0.112 0.000 3.277 187 G HA2 -0.308 3.658 3.960 0.011 0.000 0.684 187 G HA3 -0.308 3.658 3.960 0.011 0.000 0.684 187 G C -0.756 174.173 174.900 0.048 0.000 0.923 187 G CA -0.285 44.870 45.100 0.092 0.000 0.779 187 G HN 0.179 nan 8.290 nan 0.000 0.508 188 K N 0.681 121.082 120.400 0.003 0.000 5.934 188 K HA -0.043 4.284 4.320 0.011 0.000 0.600 188 K C -0.073 176.646 176.600 0.198 0.000 2.478 188 K CA 1.729 58.052 56.287 0.061 0.000 1.875 188 K CB 0.032 32.512 32.500 -0.033 0.000 1.808 188 K HN 1.034 nan 8.250 nan 0.000 0.288 189 D N -0.746 119.743 120.400 0.148 0.000 2.807 189 D HA 0.183 4.830 4.640 0.011 0.000 0.279 189 D C -1.192 175.171 176.300 0.104 0.000 1.247 189 D CA 0.108 54.194 54.000 0.144 0.000 0.749 189 D CB 1.151 42.019 40.800 0.113 0.000 1.264 189 D HN 0.407 nan 8.370 nan 0.000 0.421 190 S N -0.298 115.468 115.700 0.109 0.000 2.632 190 S HA 0.736 5.213 4.470 0.011 0.000 0.267 190 S C 0.062 174.694 174.600 0.054 0.000 1.276 190 S CA -0.347 57.902 58.200 0.082 0.000 0.998 190 S CB 1.315 64.579 63.200 0.107 0.000 0.953 190 S HN 0.680 nan 8.310 nan 0.000 0.547 191 c N 0.213 118.847 118.600 0.057 0.000 3.336 191 c HA 0.535 5.111 4.570 0.011 0.000 0.339 191 c C -0.973 173.164 174.090 0.078 0.000 1.468 191 c CA -0.489 55.877 56.329 0.061 0.000 1.287 191 c CB 1.138 43.683 42.510 0.058 0.000 1.682 191 c HN 1.057 nan 8.230 nan 0.000 0.451 192 Q N 0.689 120.539 119.800 0.083 0.000 2.320 192 Q HA 0.398 4.744 4.340 0.011 0.000 0.311 192 Q C 0.943 177.009 176.000 0.110 0.000 1.083 192 Q CA 2.312 58.173 55.803 0.098 0.000 1.001 192 Q CB -0.031 28.756 28.738 0.082 0.000 1.074 192 Q HN 1.664 nan 8.270 nan 0.000 0.379 193 G N 3.713 112.592 108.800 0.131 0.000 2.218 193 G HA2 -0.197 3.770 3.960 0.011 0.000 0.216 193 G HA3 -0.197 3.770 3.960 0.011 0.000 0.216 193 G C 0.483 175.482 174.900 0.166 0.000 0.994 193 G CA 0.140 45.334 45.100 0.157 0.000 0.637 193 G HN 0.646 nan 8.290 nan 0.000 0.505 194 D N 1.104 121.580 120.400 0.128 0.000 2.348 194 D HA 0.195 4.842 4.640 0.011 0.000 0.211 194 D C 1.321 177.680 176.300 0.098 0.000 0.998 194 D CA 0.648 54.710 54.000 0.103 0.000 0.873 194 D CB 0.181 41.027 40.800 0.076 0.000 0.925 194 D HN 0.357 nan 8.370 nan 0.000 0.524 195 S N -0.541 115.222 115.700 0.105 0.000 2.558 195 S HA 0.293 4.769 4.470 0.011 0.000 0.291 195 S C 1.582 176.201 174.600 0.031 0.000 1.306 195 S CA 0.760 59.008 58.200 0.081 0.000 1.056 195 S CB 1.050 64.287 63.200 0.062 0.000 0.836 195 S HN 0.463 nan 8.310 nan 0.000 0.504 196 G N 1.989 110.812 108.800 0.038 0.000 2.253 196 G HA2 -0.205 3.762 3.960 0.011 0.000 0.251 196 G HA3 -0.205 3.762 3.960 0.011 0.000 0.251 196 G C 0.477 175.425 174.900 0.081 0.000 0.998 196 G CA 0.037 45.162 45.100 0.042 0.000 0.621 196 G HN 1.131 nan 8.290 nan 0.000 0.524 197 G N 0.897 109.751 108.800 0.089 0.000 2.653 197 G HA2 0.574 4.540 3.960 0.011 0.000 0.265 197 G HA3 0.574 4.540 3.960 0.011 0.000 0.265 197 G C -2.128 172.844 174.900 0.119 0.000 1.237 197 G CA -0.161 44.992 45.100 0.090 0.000 0.946 197 G HN 0.395 nan 8.290 nan 0.000 0.522 198 P HA 0.343 nan 4.420 nan 0.000 0.292 198 P C -0.847 176.502 177.300 0.080 0.000 1.283 198 P CA -0.464 62.719 63.100 0.138 0.000 0.835 198 P CB 2.003 33.861 31.700 0.263 0.000 1.017 199 V N 4.136 124.071 119.914 0.036 0.000 2.313 199 V HA 0.216 4.343 4.120 0.011 0.000 0.278 199 V C 0.287 176.379 176.094 -0.004 0.000 1.017 199 V CA -0.647 61.621 62.300 -0.055 0.000 0.823 199 V CB 1.637 33.331 31.823 -0.215 0.000 1.010 199 V HN 0.274 nan 8.190 nan 0.000 0.443 200 V N 4.400 124.312 119.914 -0.003 0.000 2.384 200 V HA 0.442 4.568 4.120 0.011 0.000 0.287 200 V C -0.157 175.929 176.094 -0.015 0.000 1.020 200 V CA -0.308 61.972 62.300 -0.033 0.000 0.850 200 V CB 1.587 33.364 31.823 -0.076 0.000 0.987 200 V HN 0.988 nan 8.190 nan 0.000 0.436 201 c N 4.513 123.100 118.600 -0.023 0.000 2.369 201 c HA 0.491 5.068 4.570 0.011 0.000 0.322 201 c C 0.517 174.591 174.090 -0.027 0.000 1.258 201 c CA -1.247 55.071 56.329 -0.019 0.000 1.487 201 c CB 0.601 43.097 42.510 -0.023 0.000 2.165 201 c HN 0.947 nan 8.230 nan 0.000 0.483 202 N N 1.708 120.398 118.700 -0.017 0.000 2.714 202 N HA -0.178 4.569 4.740 0.011 0.000 0.252 202 N C 1.001 176.497 175.510 -0.023 0.000 1.014 202 N CA 1.860 54.900 53.050 -0.017 0.000 0.735 202 N CB -1.291 37.181 38.487 -0.024 0.000 0.924 202 N HN 1.735 nan 8.380 nan 0.000 0.540 203 G N -1.571 107.213 108.800 -0.026 0.000 2.143 203 G HA2 -0.327 3.640 3.960 0.011 0.000 0.248 203 G HA3 -0.327 3.640 3.960 0.011 0.000 0.248 203 G C -0.053 174.804 174.900 -0.071 0.000 0.991 203 G CA 0.872 45.948 45.100 -0.041 0.000 0.689 203 G HN 0.622 nan 8.290 nan 0.000 0.522 210 Q N 1.979 121.827 119.800 0.080 0.000 2.297 210 Q HA 0.437 4.784 4.340 0.011 0.000 0.203 210 Q C 0.657 176.873 176.000 0.360 0.000 0.931 210 Q CA 0.929 56.812 55.803 0.132 0.000 0.885 210 Q CB 1.241 30.006 28.738 0.046 0.000 0.991 210 Q HN 0.742 nan 8.270 nan 0.000 0.498 211 G N -0.280 108.730 108.800 0.350 0.000 2.619 211 G HA2 0.528 4.495 3.960 0.011 0.000 0.296 211 G HA3 0.528 4.495 3.960 0.011 0.000 0.296 211 G C -1.444 173.600 174.900 0.240 0.000 1.334 211 G CA -0.343 44.986 45.100 0.383 0.000 0.934 211 G HN -0.064 nan 8.290 nan 0.000 0.476 212 V N 0.979 121.056 119.914 0.271 0.000 2.495 212 V HA 0.309 4.436 4.120 0.011 0.000 0.298 212 V C 0.312 176.568 176.094 0.271 0.000 1.031 212 V CA -0.728 61.707 62.300 0.224 0.000 0.871 212 V CB 1.748 33.676 31.823 0.175 0.000 0.988 212 V HN 0.616 nan 8.190 nan 0.000 0.432 213 V N 4.311 124.383 119.914 0.264 0.000 2.475 213 V HA 0.040 4.167 4.120 0.011 0.000 0.292 213 V C 1.110 177.227 176.094 0.038 0.000 1.003 213 V CA 1.135 63.517 62.300 0.136 0.000 1.120 213 V CB 0.564 32.475 31.823 0.146 0.000 0.937 213 V HN 1.070 nan 8.190 nan 0.000 0.476 214 S N 5.198 120.805 115.700 -0.156 0.000 2.783 214 S HA 0.351 4.828 4.470 0.011 0.000 0.205 214 S C 0.037 174.738 174.600 0.169 0.000 0.910 214 S CA 0.026 58.287 58.200 0.102 0.000 0.861 214 S CB 0.469 63.730 63.200 0.102 0.000 0.830 214 S HN 0.872 nan 8.310 nan 0.000 0.630 215 W N -0.169 120.974 121.300 -0.261 0.000 2.988 215 W HA 0.689 5.355 4.660 0.011 0.000 0.355 215 W C -0.455 175.891 176.519 -0.288 0.000 1.233 215 W CA -0.667 56.532 57.345 -0.244 0.000 1.176 215 W CB 0.356 29.655 29.460 -0.268 0.000 1.477 215 W HN 0.503 nan 8.180 nan 0.000 0.582 216 G N 0.101 108.919 108.800 0.031 0.000 2.600 216 G HA2 0.379 4.346 3.960 0.011 0.000 0.293 216 G HA3 0.379 4.346 3.960 0.011 0.000 0.293 216 G C -2.195 172.845 174.900 0.233 0.000 1.408 216 G CA -0.524 44.532 45.100 -0.073 0.000 0.782 216 G HN 0.465 nan 8.290 nan 0.000 0.482 220 c N 0.869 119.508 118.600 0.064 0.000 3.114 220 c HA 0.798 5.375 4.570 0.011 0.000 0.215 220 c C -0.282 173.843 174.090 0.058 0.000 1.759 220 c CA -0.526 55.839 56.329 0.060 0.000 1.455 220 c CB -0.990 41.553 42.510 0.054 0.000 2.528 220 c HN 0.587 nan 8.230 nan 0.000 0.511 221 Q N 0.420 120.252 119.800 0.053 0.000 2.889 221 Q HA 0.146 4.493 4.340 0.011 0.000 0.262 221 Q C -1.088 174.929 176.000 0.029 0.000 0.966 221 Q CA -0.391 55.433 55.803 0.036 0.000 0.858 221 Q CB 0.910 29.668 28.738 0.032 0.000 1.845 221 Q HN 0.539 nan 8.270 nan 0.000 0.464 222 K N 1.981 122.390 120.400 0.016 0.000 2.416 222 K HA 0.084 4.410 4.320 0.011 0.000 0.283 222 K C 0.046 176.636 176.600 -0.018 0.000 1.037 222 K CA 0.371 56.664 56.287 0.010 0.000 0.995 222 K CB 0.209 32.712 32.500 0.006 0.000 0.938 222 K HN 0.594 nan 8.250 nan 0.000 0.475 223 N N 2.838 121.527 118.700 -0.018 0.000 2.725 223 N HA -0.151 4.596 4.740 0.011 0.000 0.249 223 N C -1.205 174.212 175.510 -0.154 0.000 1.103 223 N CA 0.872 53.882 53.050 -0.065 0.000 0.707 223 N CB -0.265 38.180 38.487 -0.070 0.000 1.043 223 N HN 0.564 nan 8.380 nan 0.000 0.553 224 K N -0.151 120.189 120.400 -0.101 0.000 3.146 224 K HA 0.270 4.597 4.320 0.011 0.000 0.168 224 K C -2.422 174.220 176.600 0.070 0.000 1.075 224 K CA -1.091 55.115 56.287 -0.135 0.000 0.843 224 K CB 1.529 33.993 32.500 -0.061 0.000 1.002 224 K HN 0.157 nan 8.250 nan 0.000 0.597 225 P HA 0.024 nan 4.420 nan 0.000 0.270 225 P C 0.508 177.846 177.300 0.063 0.000 1.223 225 P CA 0.002 63.158 63.100 0.094 0.000 0.785 225 P CB 0.874 32.611 31.700 0.061 0.000 0.923 226 G N 0.440 109.216 108.800 -0.041 0.000 2.569 226 G HA2 0.420 4.387 3.960 0.011 0.000 0.249 226 G HA3 0.420 4.387 3.960 0.011 0.000 0.249 226 G C -0.654 173.859 174.900 -0.645 0.000 1.216 226 G CA -0.409 44.481 45.100 -0.350 0.000 0.845 226 G HN 0.376 nan 8.290 nan 0.000 0.568 227 V N 0.800 120.011 119.914 -1.171 0.000 2.555 227 V HA 0.523 4.650 4.120 0.011 0.000 0.302 227 V C -1.094 174.280 176.094 -1.200 0.000 1.038 227 V CA -0.647 60.945 62.300 -1.180 0.000 0.887 227 V CB 1.310 32.035 31.823 -1.830 0.000 0.991 227 V HN 0.639 nan 8.190 nan 0.000 0.434 228 Y N 0.321 120.280 120.300 -0.569 0.000 2.477 228 Y HA 0.485 5.041 4.550 0.011 0.000 0.347 228 Y C 0.697 176.498 175.900 -0.165 0.000 0.981 228 Y CA -0.898 56.934 58.100 -0.448 0.000 1.033 228 Y CB 1.926 39.897 38.460 -0.815 0.000 1.245 228 Y HN 0.556 nan 8.280 nan 0.000 0.455 229 T N 2.600 117.265 114.554 0.185 0.000 2.853 229 T HA 0.039 4.396 4.350 0.011 0.000 0.298 229 T C 0.104 175.127 174.700 0.539 0.000 0.978 229 T CA -0.443 61.843 62.100 0.309 0.000 1.152 229 T CB 0.127 69.118 68.868 0.205 0.000 0.914 229 T HN 0.387 nan 8.240 nan 0.000 0.539 230 K N 3.849 124.607 120.400 0.597 0.000 2.166 230 K HA 0.137 4.464 4.320 0.011 0.000 0.273 230 K C 1.054 177.934 176.600 0.467 0.000 1.095 230 K CA -0.307 56.281 56.287 0.502 0.000 0.985 230 K CB -0.135 32.533 32.500 0.281 0.000 1.172 230 K HN 0.404 nan 8.250 nan 0.000 0.401 231 V N 4.367 124.538 119.914 0.429 0.000 2.469 231 V HA -0.281 3.846 4.120 0.011 0.000 0.251 231 V C 1.697 177.996 176.094 0.341 0.000 1.064 231 V CA 1.569 64.120 62.300 0.418 0.000 1.066 231 V CB -0.854 31.141 31.823 0.286 0.000 0.667 231 V HN 0.782 nan 8.190 nan 0.000 0.461 232 Y N 2.063 122.426 120.300 0.105 0.000 2.256 232 Y HA -0.235 4.321 4.550 0.011 0.000 0.288 232 Y C 2.248 178.130 175.900 -0.031 0.000 1.155 232 Y CA 1.817 59.925 58.100 0.015 0.000 1.203 232 Y CB -0.282 38.140 38.460 -0.063 0.000 0.980 232 Y HN 0.328 nan 8.280 nan 0.000 0.530 233 N N -0.932 117.674 118.700 -0.156 0.000 2.512 233 N HA -0.130 4.617 4.740 0.011 0.000 0.183 233 N C 0.301 175.419 175.510 -0.654 0.000 1.073 233 N CA 1.127 53.890 53.050 -0.478 0.000 0.911 233 N CB -0.329 37.818 38.487 -0.567 0.000 0.964 233 N HN 0.511 nan 8.380 nan 0.000 0.447 234 Y N -1.155 119.166 120.300 0.036 0.000 2.531 234 Y HA 0.272 4.828 4.550 0.011 0.000 0.249 234 Y C 1.831 177.834 175.900 0.173 0.000 1.168 234 Y CA -0.323 57.891 58.100 0.191 0.000 1.226 234 Y CB 0.098 38.747 38.460 0.316 0.000 1.177 234 Y HN -0.221 nan 8.280 nan 0.000 0.527 235 V N 0.901 120.858 119.914 0.071 0.000 2.324 235 V HA -0.363 3.764 4.120 0.011 0.000 0.250 235 V C 2.495 178.592 176.094 0.006 0.000 1.060 235 V CA 2.422 64.733 62.300 0.018 0.000 1.042 235 V CB -0.244 31.518 31.823 -0.101 0.000 0.650 235 V HN 0.406 nan 8.190 nan 0.000 0.450 236 K N -1.488 118.912 120.400 -0.001 0.000 2.062 236 K HA -0.242 4.085 4.320 0.011 0.000 0.205 236 K C 2.025 178.645 176.600 0.033 0.000 1.051 236 K CA 1.730 58.017 56.287 -0.001 0.000 0.941 236 K CB -0.325 32.170 32.500 -0.007 0.000 0.719 236 K HN 0.546 nan 8.250 nan 0.000 0.440 237 W N 1.730 123.030 121.300 0.001 0.000 2.363 237 W HA -0.141 4.528 4.660 0.014 0.000 0.296 237 W C 1.395 177.901 176.519 -0.021 0.000 1.212 237 W CA 1.457 58.816 57.345 0.023 0.000 1.260 237 W CB -0.149 29.401 29.460 0.150 0.000 1.131 237 W HN 0.021 nan 8.180 nan 0.000 0.530 238 I N 0.640 121.090 120.570 -0.199 0.000 2.142 238 I HA -0.324 3.853 4.170 0.011 0.000 0.240 238 I C 2.565 178.403 176.117 -0.465 0.000 1.078 238 I CA 1.986 63.032 61.300 -0.424 0.000 1.343 238 I CB -0.777 37.159 38.000 -0.106 0.000 1.046 238 I HN -0.099 nan 8.210 nan 0.000 0.405 239 K N 1.290 121.520 120.400 -0.283 0.000 2.032 239 K HA -0.214 4.112 4.320 0.011 0.000 0.209 239 K C 1.842 178.257 176.600 -0.308 0.000 1.048 239 K CA 2.050 58.174 56.287 -0.271 0.000 0.927 239 K CB -0.181 32.224 32.500 -0.159 0.000 0.712 239 K HN 0.329 nan 8.250 nan 0.000 0.441 240 N N -0.876 117.660 118.700 -0.273 0.000 2.104 240 N HA -0.140 4.607 4.740 0.011 0.000 0.190 240 N C 1.453 176.757 175.510 -0.343 0.000 1.024 240 N CA 1.770 54.673 53.050 -0.245 0.000 0.853 240 N CB -0.056 38.328 38.487 -0.172 0.000 1.008 240 N HN 0.229 nan 8.380 nan 0.000 0.424 241 T N 1.110 115.329 114.554 -0.557 0.000 2.821 241 T HA -0.011 4.346 4.350 0.011 0.000 0.267 241 T C 1.929 176.263 174.700 -0.610 0.000 1.046 241 T CA 0.670 62.404 62.100 -0.610 0.000 1.139 241 T CB -0.078 68.206 68.868 -0.974 0.000 0.871 241 T HN 0.201 nan 8.240 nan 0.000 0.454 242 I N 1.212 121.292 120.570 -0.817 0.000 2.315 242 I HA -0.113 4.064 4.170 0.011 0.000 0.248 242 I C 2.905 178.783 176.117 -0.399 0.000 1.117 242 I CA 0.909 61.589 61.300 -1.033 0.000 1.404 242 I CB -0.436 36.886 38.000 -1.130 0.000 1.071 242 I HN 0.190 nan 8.210 nan 0.000 0.419 243 A N 0.775 123.420 122.820 -0.292 0.000 1.930 243 A HA -0.098 4.229 4.320 0.011 0.000 0.217 243 A C 2.466 180.004 177.584 -0.077 0.000 1.175 243 A CA 1.701 53.654 52.037 -0.141 0.000 0.627 243 A CB -0.640 18.283 19.000 -0.128 0.000 0.815 243 A HN 0.420 nan 8.150 nan 0.000 0.443 244 A N -0.734 122.026 122.820 -0.099 0.000 2.119 244 A HA -0.011 4.316 4.320 0.011 0.000 0.217 244 A C 1.365 178.965 177.584 0.026 0.000 1.153 244 A CA 1.000 53.013 52.037 -0.039 0.000 0.692 244 A CB -0.228 18.738 19.000 -0.057 0.000 0.799 244 A HN 0.511 nan 8.150 nan 0.000 0.458 245 N N 0.050 118.798 118.700 0.080 0.000 2.338 245 N HA 0.184 4.931 4.740 0.011 0.000 0.251 245 N C -0.610 175.074 175.510 0.291 0.000 1.199 245 N CA 0.102 53.285 53.050 0.222 0.000 0.879 245 N CB 0.795 39.531 38.487 0.415 0.000 1.159 245 N HN 0.224 nan 8.380 nan 0.000 0.514 246 S N 0.000 115.808 115.700 0.180 0.000 2.498 246 S HA 0.000 4.477 4.470 0.011 0.000 0.327 246 S CA 0.000 58.301 58.200 0.168 0.000 1.107 246 S CB 0.000 63.286 63.200 0.144 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517