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 1qzg_1_B DATA FIRST_RESID 5 DATA SEQUENCE VIDSLQLNEL LNAGEYKIGE LTFQSIRSSQ ELQKKNTIVN LFGIVKDFTP DATA SEQUENCE SRQSLHGTKD WVTTVYLWDP TCDTSSIGLQ IHLFSKQGND LPVIKQVGQP DATA SEQUENCE LLLHQITLRS YRDRTQGLSK DQFRYALWPD FSSNSKDTLC PQPMPRLMKT DATA SEQUENCE GDKEEQFALL LNKIWDEQTN 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.093 176.094 -0.002 0.000 1.182 5 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 5 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 6 I N 0.095 120.668 120.570 0.005 0.000 2.286 6 I HA -0.144 4.026 4.170 0.000 0.000 0.248 6 I C 1.911 178.040 176.117 0.020 0.000 1.115 6 I CA 3.378 64.686 61.300 0.013 0.000 1.392 6 I CB -1.030 36.981 38.000 0.019 0.000 1.065 6 I HN 0.633 nan 8.210 nan 0.000 0.418 7 D N 0.367 120.781 120.400 0.023 0.000 2.097 7 D HA -0.126 4.515 4.640 0.000 0.000 0.195 7 D C 2.510 178.821 176.300 0.017 0.000 0.989 7 D CA 1.851 55.879 54.000 0.047 0.000 0.827 7 D CB -0.172 40.634 40.800 0.010 0.000 0.966 7 D HN 0.518 nan 8.370 nan 0.000 0.456 8 S N -0.125 115.566 115.700 -0.015 0.000 2.399 8 S HA -0.064 4.406 4.470 0.000 0.000 0.231 8 S C 2.083 176.673 174.600 -0.017 0.000 1.022 8 S CA 0.478 58.661 58.200 -0.028 0.000 0.983 8 S CB -0.165 63.018 63.200 -0.029 0.000 0.803 8 S HN 0.246 nan 8.310 nan 0.000 0.480 9 L N 1.245 122.464 121.223 -0.006 0.000 2.056 9 L HA -0.122 4.218 4.340 0.000 0.000 0.207 9 L C 2.787 179.653 176.870 -0.006 0.000 1.078 9 L CA 0.978 55.816 54.840 -0.002 0.000 0.749 9 L CB -0.542 41.520 42.059 0.005 0.000 0.901 9 L HN 0.286 nan 8.230 nan 0.000 0.433 10 Q N -0.261 119.534 119.800 -0.007 0.000 2.124 10 Q HA -0.205 4.136 4.340 0.000 0.000 0.202 10 Q C 2.266 178.203 176.000 -0.106 0.000 0.977 10 Q CA 1.304 57.070 55.803 -0.061 0.000 0.850 10 Q CB -0.417 28.248 28.738 -0.123 0.000 0.901 10 Q HN 0.375 nan 8.270 nan 0.000 0.429 11 L N 1.562 122.771 121.223 -0.024 0.000 2.046 11 L HA -0.181 4.159 4.340 0.000 0.000 0.208 11 L C 1.951 178.780 176.870 -0.069 0.000 1.077 11 L CA 1.955 56.755 54.840 -0.067 0.000 0.747 11 L CB -0.729 41.280 42.059 -0.083 0.000 0.896 11 L HN 0.156 nan 8.230 nan 0.000 0.432 12 N N -0.274 118.402 118.700 -0.040 0.000 2.084 12 N HA -0.224 4.516 4.740 0.000 0.000 0.190 12 N C 1.772 177.276 175.510 -0.010 0.000 1.030 12 N CA 1.949 54.986 53.050 -0.023 0.000 0.849 12 N CB -0.090 38.390 38.487 -0.012 0.000 1.012 12 N HN 0.536 nan 8.380 nan 0.000 0.423 13 E N -0.555 119.645 120.200 -0.000 0.000 2.107 13 E HA -0.136 4.214 4.350 0.000 0.000 0.191 13 E C 1.851 178.487 176.600 0.061 0.000 0.982 13 E CA 0.613 57.037 56.400 0.040 0.000 0.809 13 E CB -0.140 29.606 29.700 0.076 0.000 0.756 13 E HN 0.332 nan 8.360 nan 0.000 0.459 14 L N 1.040 122.259 121.223 -0.007 0.000 1.989 14 L HA -0.184 4.157 4.340 0.000 0.000 0.211 14 L C 1.984 178.868 176.870 0.024 0.000 1.071 14 L CA 1.746 56.593 54.840 0.011 0.000 0.749 14 L CB -0.351 41.566 42.059 -0.237 0.000 0.890 14 L HN 0.085 nan 8.230 nan 0.000 0.431 15 L N -0.539 120.671 121.223 -0.021 0.000 2.240 15 L HA -0.068 4.272 4.340 0.000 0.000 0.211 15 L C 2.128 178.999 176.870 0.002 0.000 1.106 15 L CA 0.588 55.416 54.840 -0.020 0.000 0.793 15 L CB -0.581 41.456 42.059 -0.037 0.000 0.927 15 L HN 0.396 nan 8.230 nan 0.000 0.446 16 N N -0.054 118.654 118.700 0.012 0.000 2.414 16 N HA 0.044 4.784 4.740 0.000 0.000 0.189 16 N C 1.802 177.331 175.510 0.031 0.000 1.039 16 N CA 1.301 54.362 53.050 0.018 0.000 0.889 16 N CB 0.021 38.517 38.487 0.014 0.000 1.085 16 N HN 0.170 nan 8.380 nan 0.000 0.442 17 A N 0.049 122.897 122.820 0.047 0.000 2.021 17 A HA 0.345 4.665 4.320 0.000 0.000 0.216 17 A C 1.454 179.081 177.584 0.071 0.000 1.163 17 A CA 1.265 53.336 52.037 0.056 0.000 0.676 17 A CB -0.452 18.587 19.000 0.065 0.000 0.818 17 A HN 0.380 nan 8.150 nan 0.000 0.453 18 G N -0.681 108.176 108.800 0.095 0.000 2.148 18 G HA2 -0.255 3.706 3.960 0.000 0.000 0.254 18 G HA3 -0.255 3.706 3.960 0.000 0.000 0.254 18 G C -0.059 174.930 174.900 0.149 0.000 0.981 18 G CA 0.759 45.925 45.100 0.112 0.000 0.670 18 G HN 1.258 nan 8.290 nan 0.000 0.528 19 E N -0.938 119.371 120.200 0.181 0.000 2.354 19 E HA 0.655 5.005 4.350 0.000 0.000 0.283 19 E C -0.751 175.978 176.600 0.214 0.000 0.938 19 E CA -1.237 55.244 56.400 0.135 0.000 0.777 19 E CB 1.496 31.230 29.700 0.057 0.000 1.222 19 E HN 1.035 nan 8.360 nan 0.000 0.423 20 Y N 0.349 120.696 120.300 0.079 0.000 2.609 20 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 20 Y C -1.502 174.465 175.900 0.112 0.000 1.129 20 Y CA -1.241 56.887 58.100 0.047 0.000 1.040 20 Y CB 1.452 39.893 38.460 -0.032 0.000 1.310 20 Y HN 0.315 nan 8.280 nan 0.000 0.460 21 K N 2.992 123.495 120.400 0.172 0.000 2.292 21 K HA 0.608 4.928 4.320 0.000 0.000 0.257 21 K C -1.464 175.248 176.600 0.186 0.000 0.940 21 K CA -0.812 55.562 56.287 0.144 0.000 0.811 21 K CB 2.051 34.594 32.500 0.073 0.000 1.120 21 K HN 0.576 nan 8.250 nan 0.000 0.428 22 I N 2.526 123.254 120.570 0.264 0.000 2.418 22 I HA 0.260 4.430 4.170 0.000 0.000 0.287 22 I C 0.970 177.217 176.117 0.217 0.000 1.008 22 I CA -0.040 61.376 61.300 0.193 0.000 1.104 22 I CB 0.524 38.597 38.000 0.121 0.000 1.264 22 I HN 0.971 nan 8.210 nan 0.000 0.438 23 G N 5.086 113.963 108.800 0.130 0.000 2.556 23 G HA2 -0.369 3.591 3.960 0.000 0.000 0.283 23 G HA3 -0.369 3.591 3.960 0.000 0.000 0.283 23 G C 0.616 175.553 174.900 0.062 0.000 1.177 23 G CA 0.884 46.041 45.100 0.095 0.000 0.978 23 G HN 0.790 nan 8.290 nan 0.000 0.554 24 E N -0.119 120.098 120.200 0.029 0.000 2.479 24 E HA 0.639 4.989 4.350 0.000 0.000 0.193 24 E C 1.206 177.771 176.600 -0.059 0.000 1.049 24 E CA 1.039 57.429 56.400 -0.016 0.000 0.870 24 E CB 0.010 29.688 29.700 -0.037 0.000 0.944 24 E HN 0.768 nan 8.360 nan 0.000 0.492 25 L N 0.394 121.580 121.223 -0.061 0.000 2.331 25 L HA 0.528 4.869 4.340 0.000 0.000 0.275 25 L C -0.103 176.613 176.870 -0.256 0.000 1.022 25 L CA -0.969 53.727 54.840 -0.241 0.000 0.812 25 L CB 2.410 44.178 42.059 -0.486 0.000 1.257 25 L HN -0.059 nan 8.230 nan 0.000 0.435 26 T N 1.765 116.095 114.554 -0.373 0.000 2.771 26 T HA 0.582 4.932 4.350 0.000 0.000 0.281 26 T C -0.658 173.729 174.700 -0.523 0.000 0.982 26 T CA -0.203 61.728 62.100 -0.282 0.000 0.978 26 T CB 0.491 69.263 68.868 -0.160 0.000 0.930 26 T HN 0.092 nan 8.240 nan 0.000 0.447 27 F N 1.718 121.403 119.950 -0.441 0.000 2.492 27 F HA 0.592 5.119 4.527 0.000 0.000 0.327 27 F C 0.476 176.045 175.800 -0.385 0.000 1.079 27 F CA -1.136 56.582 58.000 -0.470 0.000 0.967 27 F CB 1.639 40.177 39.000 -0.770 0.000 1.169 27 F HN 0.261 nan 8.300 nan 0.000 0.472 28 Q N 1.088 120.900 119.800 0.019 0.000 2.282 28 Q HA 0.390 4.730 4.340 0.000 0.000 0.260 28 Q C -0.351 175.736 176.000 0.145 0.000 0.964 28 Q CA -0.655 55.182 55.803 0.056 0.000 0.880 28 Q CB 1.709 30.472 28.738 0.041 0.000 1.286 28 Q HN 0.711 nan 8.270 nan 0.000 0.445 29 S N 3.316 119.120 115.700 0.173 0.000 2.573 29 S HA 0.068 4.538 4.470 0.000 0.000 0.277 29 S C 1.213 175.877 174.600 0.107 0.000 1.346 29 S CA -0.538 57.771 58.200 0.182 0.000 1.034 29 S CB 0.403 63.683 63.200 0.133 0.000 0.879 29 S HN 0.619 nan 8.310 nan 0.000 0.528 30 I N 1.304 121.917 120.570 0.071 0.000 2.226 30 I HA -0.113 4.057 4.170 0.000 0.000 0.245 30 I C 2.754 178.887 176.117 0.027 0.000 1.100 30 I CA 1.427 62.753 61.300 0.043 0.000 1.374 30 I CB -1.470 36.528 38.000 -0.002 0.000 1.057 30 I HN 0.841 nan 8.210 nan 0.000 0.413 31 R N 1.148 121.649 120.500 0.002 0.000 2.083 31 R HA -0.192 4.149 4.340 0.000 0.000 0.237 31 R C 2.581 178.897 176.300 0.026 0.000 1.137 31 R CA 2.326 58.430 56.100 0.007 0.000 0.951 31 R CB -0.141 30.154 30.300 -0.008 0.000 0.851 31 R HN 0.515 nan 8.270 nan 0.000 0.434 32 S N -0.454 115.267 115.700 0.035 0.000 2.383 32 S HA -0.068 4.402 4.470 0.000 0.000 0.227 32 S C 2.039 176.662 174.600 0.038 0.000 1.026 32 S CA 1.522 59.744 58.200 0.037 0.000 0.981 32 S CB -0.179 63.048 63.200 0.044 0.000 0.818 32 S HN 0.268 nan 8.310 nan 0.000 0.472 33 S N 1.755 117.482 115.700 0.044 0.000 2.419 33 S HA -0.047 4.423 4.470 0.000 0.000 0.233 33 S C 1.888 176.511 174.600 0.040 0.000 1.016 33 S CA 1.054 59.279 58.200 0.042 0.000 0.974 33 S CB -0.382 62.848 63.200 0.050 0.000 0.786 33 S HN 0.647 nan 8.310 nan 0.000 0.492 34 Q N 0.528 120.353 119.800 0.041 0.000 2.444 34 Q HA 0.075 4.415 4.340 0.000 0.000 0.206 34 Q C -0.094 175.930 176.000 0.040 0.000 0.948 34 Q CA 0.303 56.133 55.803 0.044 0.000 0.946 34 Q CB 0.150 28.918 28.738 0.050 0.000 1.027 34 Q HN 0.621 nan 8.270 nan 0.000 0.513 35 E N 0.513 120.734 120.200 0.035 0.000 2.373 35 E HA 0.166 4.516 4.350 0.000 0.000 0.267 35 E C -0.223 176.396 176.600 0.031 0.000 1.032 35 E CA -0.327 56.091 56.400 0.031 0.000 0.889 35 E CB 0.684 30.400 29.700 0.027 0.000 0.984 35 E HN 0.156 nan 8.360 nan 0.000 0.425 36 L N 3.404 124.644 121.223 0.028 0.000 2.500 36 L HA 0.092 4.433 4.340 0.000 0.000 0.272 36 L C 0.368 177.253 176.870 0.025 0.000 1.149 36 L CA 0.049 54.906 54.840 0.028 0.000 0.897 36 L CB -0.845 41.228 42.059 0.023 0.000 1.178 36 L HN 0.576 nan 8.230 nan 0.000 0.473 37 Q N 1.893 121.709 119.800 0.027 0.000 2.333 37 Q HA 0.573 4.914 4.340 0.000 0.000 0.267 37 Q C 0.386 176.400 176.000 0.024 0.000 1.012 37 Q CA -0.594 55.223 55.803 0.024 0.000 0.824 37 Q CB 1.260 30.012 28.738 0.023 0.000 1.290 37 Q HN 0.707 nan 8.270 nan 0.000 0.449 38 K N 0.362 120.774 120.400 0.020 0.000 2.217 38 K HA 0.064 4.384 4.320 0.000 0.000 0.202 38 K C 0.403 177.014 176.600 0.020 0.000 1.051 38 K CA 0.859 57.157 56.287 0.019 0.000 0.952 38 K CB 0.222 32.731 32.500 0.015 0.000 0.736 38 K HN 0.210 nan 8.250 nan 0.000 0.453 39 K N 1.819 122.230 120.400 0.018 0.000 2.164 39 K HA 0.274 4.595 4.320 0.000 0.000 0.258 39 K C -1.002 175.608 176.600 0.017 0.000 0.951 39 K CA -0.649 55.647 56.287 0.016 0.000 0.844 39 K CB 1.027 33.534 32.500 0.012 0.000 1.099 39 K HN 0.244 nan 8.250 nan 0.000 0.435 40 N N 0.838 119.548 118.700 0.017 0.000 2.508 40 N HA 0.133 4.874 4.740 0.000 0.000 0.264 40 N C -0.453 175.063 175.510 0.011 0.000 1.216 40 N CA 0.248 53.308 53.050 0.017 0.000 0.943 40 N CB 0.756 39.253 38.487 0.017 0.000 1.113 40 N HN 0.535 nan 8.380 nan 0.000 0.447 41 T N -1.415 113.145 114.554 0.009 0.000 2.909 41 T HA 0.529 4.880 4.350 0.000 0.000 0.299 41 T C -0.400 174.299 174.700 -0.002 0.000 1.073 41 T CA -0.821 61.281 62.100 0.003 0.000 0.999 41 T CB 1.075 69.946 68.868 0.005 0.000 1.098 41 T HN 0.210 nan 8.240 nan 0.000 0.477 42 I N 2.734 123.299 120.570 -0.010 0.000 2.359 42 I HA 0.654 4.824 4.170 0.000 0.000 0.294 42 I C 0.172 176.274 176.117 -0.025 0.000 0.987 42 I CA -1.022 60.267 61.300 -0.019 0.000 1.225 42 I CB 1.559 39.543 38.000 -0.027 0.000 1.366 42 I HN 0.766 nan 8.210 nan 0.000 0.466 43 V N 3.048 122.947 119.914 -0.025 0.000 3.103 43 V HA 0.649 4.769 4.120 0.000 0.000 0.311 43 V C -1.149 174.924 176.094 -0.034 0.000 1.322 43 V CA -0.905 61.375 62.300 -0.034 0.000 1.063 43 V CB 2.384 34.201 31.823 -0.011 0.000 1.090 43 V HN 0.663 nan 8.190 nan 0.000 0.462 44 N N 0.709 119.363 118.700 -0.077 0.000 2.269 44 N HA 0.808 5.548 4.740 0.000 0.000 0.304 44 N C -1.350 174.240 175.510 0.133 0.000 1.072 44 N CA -0.286 52.709 53.050 -0.091 0.000 0.802 44 N CB 2.202 40.367 38.487 -0.536 0.000 1.348 44 N HN 0.724 nan 8.380 nan 0.000 0.484 45 L N 0.867 122.302 121.223 0.354 0.000 2.371 45 L HA 0.622 4.962 4.340 0.000 0.000 0.262 45 L C -1.027 176.216 176.870 0.621 0.000 1.006 45 L CA -0.835 54.289 54.840 0.474 0.000 0.818 45 L CB 2.590 44.806 42.059 0.261 0.000 1.354 45 L HN 0.450 nan 8.230 nan 0.000 0.415 46 F N 0.939 121.083 119.950 0.323 0.000 2.730 46 F HA 0.670 5.198 4.527 0.000 0.000 0.335 46 F C -0.121 175.811 175.800 0.219 0.000 1.212 46 F CA -0.374 57.742 58.000 0.192 0.000 1.016 46 F CB 1.793 40.676 39.000 -0.195 0.000 1.290 46 F HN 0.565 nan 8.300 nan 0.000 0.495 47 G N 5.049 114.178 108.800 0.547 0.000 2.706 47 G HA2 0.520 4.480 3.960 0.000 0.000 0.307 47 G HA3 0.520 4.480 3.960 0.000 0.000 0.307 47 G C -1.971 173.100 174.900 0.286 0.000 1.307 47 G CA -0.717 44.574 45.100 0.318 0.000 0.790 47 G HN 0.260 nan 8.290 nan 0.000 0.503 48 I N 1.012 121.738 120.570 0.260 0.000 2.441 48 I HA 0.352 4.522 4.170 0.000 0.000 0.295 48 I C 0.344 176.478 176.117 0.029 0.000 0.994 48 I CA -0.915 60.428 61.300 0.072 0.000 1.144 48 I CB 1.487 39.426 38.000 -0.101 0.000 1.314 48 I HN 0.104 nan 8.210 nan 0.000 0.445 49 V N 6.922 126.792 119.914 -0.074 0.000 2.450 49 V HA 0.012 4.133 4.120 0.000 0.000 0.281 49 V C 1.299 177.361 176.094 -0.055 0.000 1.019 49 V CA 0.125 62.417 62.300 -0.013 0.000 1.062 49 V CB 0.530 32.322 31.823 -0.051 0.000 0.979 49 V HN 0.736 nan 8.190 nan 0.000 0.477 50 K N 2.752 123.209 120.400 0.094 0.000 2.334 50 K HA 0.162 4.482 4.320 0.000 0.000 0.195 50 K C 0.223 176.902 176.600 0.130 0.000 1.045 50 K CA 0.453 56.797 56.287 0.095 0.000 1.004 50 K CB 0.349 32.952 32.500 0.172 0.000 0.837 50 K HN 0.812 nan 8.250 nan 0.000 0.510 51 D N -1.591 118.944 120.400 0.225 0.000 2.728 51 D HA 0.237 4.877 4.640 0.000 0.000 0.249 51 D C -1.569 174.973 176.300 0.403 0.000 1.225 51 D CA -0.562 53.555 54.000 0.196 0.000 0.748 51 D CB 0.841 41.606 40.800 -0.058 0.000 1.326 51 D HN -0.078 nan 8.370 nan 0.000 0.426 52 F N -1.572 118.454 119.950 0.126 0.000 2.773 52 F HA 0.729 5.256 4.527 0.000 0.000 0.314 52 F C -1.478 174.374 175.800 0.086 0.000 1.160 52 F CA -0.722 57.343 58.000 0.109 0.000 0.920 52 F CB 1.692 40.715 39.000 0.039 0.000 1.323 52 F HN 0.084 nan 8.300 nan 0.000 0.457 53 T N 2.242 116.894 114.554 0.164 0.000 2.881 53 T HA 0.489 4.840 4.350 0.000 0.000 0.291 53 T C -2.911 171.913 174.700 0.206 0.000 0.990 53 T CA -1.281 60.853 62.100 0.056 0.000 0.976 53 T CB 1.749 70.656 68.868 0.066 0.000 0.970 53 T HN 0.350 nan 8.240 nan 0.000 0.438 54 P HA 0.097 nan 4.420 nan 0.000 0.266 54 P C -0.217 177.177 177.300 0.157 0.000 1.193 54 P CA -0.031 63.207 63.100 0.231 0.000 0.770 54 P CB 0.359 32.170 31.700 0.185 0.000 0.836 55 S N 2.556 118.349 115.700 0.155 0.000 2.568 55 S HA 0.304 4.774 4.470 0.000 0.000 0.282 55 S C 0.441 175.188 174.600 0.244 0.000 1.338 55 S CA -0.051 58.264 58.200 0.191 0.000 1.045 55 S CB -0.047 63.270 63.200 0.195 0.000 0.873 55 S HN 0.597 nan 8.310 nan 0.000 0.516 56 R N 0.792 121.452 120.500 0.267 0.000 2.765 56 R HA 0.287 4.627 4.340 0.000 0.000 0.277 56 R C -1.890 174.316 176.300 -0.157 0.000 1.028 56 R CA -0.899 55.272 56.100 0.118 0.000 0.860 56 R CB 0.785 31.102 30.300 0.028 0.000 1.270 56 R HN 0.547 nan 8.270 nan 0.000 0.484 57 Q N 1.411 120.860 119.800 -0.585 0.000 2.286 57 Q HA 0.261 4.602 4.340 0.000 0.000 0.257 57 Q C -0.518 175.261 176.000 -0.367 0.000 0.941 57 Q CA -0.187 55.154 55.803 -0.770 0.000 0.912 57 Q CB 1.518 29.664 28.738 -0.987 0.000 1.192 57 Q HN 0.558 nan 8.270 nan 0.000 0.410 58 S N 2.608 118.157 115.700 -0.251 0.000 2.566 58 S HA 0.006 4.476 4.470 0.000 0.000 0.280 58 S C 1.165 175.611 174.600 -0.256 0.000 1.343 58 S CA -0.112 57.994 58.200 -0.157 0.000 1.036 58 S CB 0.418 63.589 63.200 -0.049 0.000 0.866 58 S HN 0.570 nan 8.310 nan 0.000 0.526 59 L N 1.281 122.297 121.223 -0.345 0.000 2.446 59 L HA 0.157 4.497 4.340 0.000 0.000 0.219 59 L C 0.428 176.821 176.870 -0.795 0.000 1.116 59 L CA 0.711 55.192 54.840 -0.597 0.000 0.844 59 L CB -0.200 41.392 42.059 -0.777 0.000 0.970 59 L HN 0.671 nan 8.230 nan 0.000 0.457 60 H N -2.083 116.949 119.070 -0.063 0.000 3.043 60 H HA 0.631 5.187 4.556 0.000 0.000 0.302 60 H C 0.696 175.983 175.328 -0.068 0.000 1.506 60 H CA -0.304 55.709 56.048 -0.058 0.000 1.282 60 H CB 0.425 30.159 29.762 -0.048 0.000 1.914 60 H HN -0.019 nan 8.280 nan 0.000 0.625 61 G N -0.318 108.532 108.800 0.085 0.000 2.574 61 G HA2 -0.382 3.579 3.960 0.000 0.000 0.282 61 G HA3 -0.382 3.579 3.960 0.000 0.000 0.282 61 G C 1.188 176.069 174.900 -0.032 0.000 1.257 61 G CA 0.899 45.996 45.100 -0.004 0.000 0.956 61 G HN 1.105 nan 8.290 nan 0.000 0.560 62 T N -1.248 113.268 114.554 -0.063 0.000 3.163 62 T HA 0.260 4.610 4.350 0.000 0.000 0.260 62 T C 1.039 175.700 174.700 -0.065 0.000 1.156 62 T CA 1.434 63.499 62.100 -0.059 0.000 1.072 62 T CB -0.316 68.512 68.868 -0.066 0.000 0.937 62 T HN 1.296 nan 8.240 nan 0.000 0.528 63 K N 1.265 121.615 120.400 -0.083 0.000 3.096 63 K HA -0.121 4.199 4.320 0.000 0.000 0.266 63 K C -1.038 175.479 176.600 -0.138 0.000 1.043 63 K CA 0.603 56.815 56.287 -0.126 0.000 0.758 63 K CB -1.632 30.782 32.500 -0.144 0.000 1.260 63 K HN 0.539 nan 8.250 nan 0.000 0.481 64 D N -0.257 120.113 120.400 -0.050 0.000 2.357 64 D HA 0.086 4.726 4.640 0.000 0.000 0.242 64 D C 0.609 176.945 176.300 0.061 0.000 1.153 64 D CA 0.018 54.056 54.000 0.062 0.000 0.918 64 D CB 0.355 41.254 40.800 0.166 0.000 1.181 64 D HN 0.053 nan 8.370 nan 0.000 0.435 65 W N 0.408 121.795 121.300 0.146 0.000 2.181 65 W HA 0.345 5.005 4.660 0.000 0.000 0.335 65 W C 0.291 176.889 176.519 0.132 0.000 1.310 65 W CA -0.134 57.277 57.345 0.109 0.000 1.226 65 W CB 0.509 30.018 29.460 0.083 0.000 1.155 65 W HN -0.074 nan 8.180 nan 0.000 0.565 66 V N 3.510 123.554 119.914 0.218 0.000 2.888 66 V HA 0.734 4.854 4.120 0.000 0.000 0.309 66 V C -1.001 175.076 176.094 -0.028 0.000 1.114 66 V CA -0.466 61.807 62.300 -0.044 0.000 0.940 66 V CB 2.408 34.129 31.823 -0.171 0.000 1.021 66 V HN 0.453 nan 8.190 nan 0.000 0.426 67 T N 3.868 118.348 114.554 -0.123 0.000 2.952 67 T HA 0.652 5.002 4.350 0.000 0.000 0.305 67 T C -0.790 173.857 174.700 -0.089 0.000 1.064 67 T CA -0.121 61.957 62.100 -0.037 0.000 1.008 67 T CB 1.562 70.430 68.868 0.000 0.000 1.078 67 T HN 0.876 nan 8.240 nan 0.000 0.459 68 T N 3.124 117.678 114.554 0.000 0.000 2.888 68 T HA 0.751 5.101 4.350 0.000 0.000 0.284 68 T C -0.468 174.223 174.700 -0.015 0.000 1.017 68 T CA -0.615 61.458 62.100 -0.046 0.000 1.022 68 T CB 1.303 70.197 68.868 0.044 0.000 1.013 68 T HN 0.846 nan 8.240 nan 0.000 0.465 69 V N 0.274 120.096 119.914 -0.154 0.000 2.971 69 V HA 0.693 4.814 4.120 0.000 0.000 0.309 69 V C -2.101 173.887 176.094 -0.176 0.000 1.130 69 V CA -1.200 61.089 62.300 -0.017 0.000 0.964 69 V CB 1.572 33.391 31.823 -0.007 0.000 1.029 69 V HN 0.796 nan 8.190 nan 0.000 0.427 70 Y N 3.631 123.959 120.300 0.047 0.000 2.334 70 Y HA 0.692 5.242 4.550 0.000 0.000 0.336 70 Y C 0.048 176.010 175.900 0.103 0.000 0.960 70 Y CA -0.697 57.438 58.100 0.059 0.000 1.164 70 Y CB 1.756 40.258 38.460 0.070 0.000 1.155 70 Y HN 0.599 nan 8.280 nan 0.000 0.478 71 L N 3.738 125.079 121.223 0.197 0.000 2.295 71 L HA 0.371 4.711 4.340 0.000 0.000 0.285 71 L C -0.848 176.201 176.870 0.298 0.000 1.035 71 L CA -0.604 54.367 54.840 0.218 0.000 0.806 71 L CB 1.277 43.433 42.059 0.160 0.000 1.214 71 L HN 0.779 nan 8.230 nan 0.000 0.426 72 W N 5.376 126.739 121.300 0.104 0.000 2.781 72 W HA 0.483 5.144 4.660 0.001 0.000 0.345 72 W C -1.070 175.511 176.519 0.103 0.000 1.085 72 W CA -0.299 57.115 57.345 0.114 0.000 1.198 72 W CB 1.560 31.100 29.460 0.134 0.000 1.423 72 W HN 0.538 nan 8.180 nan 0.000 0.532 73 D N 2.698 122.617 120.400 -0.802 0.000 2.626 73 D HA 0.414 5.054 4.640 0.000 0.000 0.278 73 D C -2.441 172.861 176.300 -1.663 0.000 1.211 73 D CA -1.939 51.516 54.000 -0.909 0.000 0.903 73 D CB 1.527 42.160 40.800 -0.278 0.000 1.408 73 D HN 0.135 nan 8.370 nan 0.000 0.454 74 P HA -0.061 nan 4.420 nan 0.000 0.224 74 P C 1.049 178.122 177.300 -0.378 0.000 1.142 74 P CA 1.808 64.546 63.100 -0.603 0.000 0.778 74 P CB -0.137 31.397 31.700 -0.276 0.000 0.764 75 T N -5.421 108.921 114.554 -0.354 0.000 3.148 75 T HA 0.064 4.414 4.350 0.000 0.000 0.253 75 T C 0.637 175.237 174.700 -0.168 0.000 1.134 75 T CA -0.005 61.985 62.100 -0.182 0.000 1.051 75 T CB -1.079 67.728 68.868 -0.102 0.000 0.959 75 T HN -0.017 nan 8.240 nan 0.000 0.525 76 C N 2.998 122.117 119.300 -0.302 0.000 2.470 76 C HA 0.644 5.104 4.460 0.000 0.000 0.341 76 C C 0.070 175.098 174.990 0.063 0.000 1.190 76 C CA -1.327 57.606 59.018 -0.141 0.000 1.904 76 C CB 1.498 29.124 27.740 -0.191 0.000 2.354 76 C HN 0.600 nan 8.230 nan 0.000 0.509 77 D N 0.730 121.245 120.400 0.192 0.000 2.253 77 D HA 0.328 4.968 4.640 0.000 0.000 0.249 77 D C 0.917 177.460 176.300 0.405 0.000 1.049 77 D CA -0.130 54.025 54.000 0.257 0.000 0.929 77 D CB 0.715 41.602 40.800 0.144 0.000 1.176 77 D HN 0.787 nan 8.370 nan 0.000 0.437 78 T N -0.229 114.520 114.554 0.325 0.000 2.918 78 T HA -0.175 4.175 4.350 0.000 0.000 0.271 78 T C 1.875 176.641 174.700 0.111 0.000 1.104 78 T CA 2.439 64.639 62.100 0.167 0.000 1.114 78 T CB -0.575 68.306 68.868 0.022 0.000 0.855 78 T HN 0.582 nan 8.240 nan 0.000 0.518 79 S N 0.094 115.872 115.700 0.129 0.000 2.453 79 S HA 0.370 4.840 4.470 0.000 0.000 0.231 79 S C 1.527 176.195 174.600 0.114 0.000 1.005 79 S CA 0.908 59.162 58.200 0.090 0.000 0.949 79 S CB -0.096 63.148 63.200 0.073 0.000 0.774 79 S HN 0.568 nan 8.310 nan 0.000 0.510 80 S N -0.047 115.766 115.700 0.189 0.000 2.562 80 S HA 0.519 4.990 4.470 0.000 0.000 0.275 80 S C 1.041 175.789 174.600 0.247 0.000 1.281 80 S CA -0.614 57.709 58.200 0.206 0.000 1.045 80 S CB 0.302 63.638 63.200 0.227 0.000 0.962 80 S HN 0.338 nan 8.310 nan 0.000 0.503 81 I N 3.353 124.033 120.570 0.184 0.000 2.716 81 I HA 0.258 4.428 4.170 0.000 0.000 0.259 81 I C 1.447 177.752 176.117 0.313 0.000 1.172 81 I CA 0.548 61.947 61.300 0.165 0.000 1.478 81 I CB -1.005 36.997 38.000 0.003 0.000 1.104 81 I HN 0.897 nan 8.210 nan 0.000 0.439 82 G N 1.453 110.445 108.800 0.320 0.000 2.466 82 G HA2 -0.147 3.813 3.960 0.000 0.000 0.316 82 G HA3 -0.147 3.813 3.960 0.000 0.000 0.316 82 G C -1.105 173.950 174.900 0.259 0.000 1.270 82 G CA -0.684 44.600 45.100 0.307 0.000 0.982 82 G HN 0.091 nan 8.290 nan 0.000 0.506 83 L N 0.698 122.022 121.223 0.169 0.000 2.367 83 L HA 0.601 4.941 4.340 0.000 0.000 0.275 83 L C 0.889 177.721 176.870 -0.063 0.000 1.129 83 L CA -0.002 54.881 54.840 0.072 0.000 0.839 83 L CB 1.274 43.358 42.059 0.041 0.000 1.133 83 L HN 0.789 nan 8.230 nan 0.000 0.453 84 Q N 5.117 124.796 119.800 -0.200 0.000 2.288 84 Q HA 0.458 4.798 4.340 0.000 0.000 0.258 84 Q C -1.393 174.298 176.000 -0.515 0.000 0.957 84 Q CA -0.160 55.248 55.803 -0.659 0.000 0.919 84 Q CB 0.640 29.019 28.738 -0.599 0.000 1.185 84 Q HN 0.741 nan 8.270 nan 0.000 0.408 85 I N 3.894 124.108 120.570 -0.593 0.000 2.499 85 I HA 0.273 4.443 4.170 0.000 0.000 0.288 85 I C -0.803 174.986 176.117 -0.546 0.000 1.048 85 I CA -0.881 60.148 61.300 -0.450 0.000 1.062 85 I CB 1.759 39.597 38.000 -0.269 0.000 1.238 85 I HN 0.604 nan 8.210 nan 0.000 0.426 86 H N 6.804 125.703 119.070 -0.284 0.000 2.519 86 H HA 0.520 5.076 4.556 0.000 0.000 0.316 86 H C -0.738 174.258 175.328 -0.553 0.000 1.065 86 H CA -0.471 55.313 56.048 -0.440 0.000 1.264 86 H CB 1.721 31.235 29.762 -0.413 0.000 1.413 86 H HN 0.329 nan 8.280 nan 0.000 0.465 87 L N 4.620 125.533 121.223 -0.516 0.000 2.296 87 L HA 0.395 4.736 4.340 0.000 0.000 0.286 87 L C -0.472 176.127 176.870 -0.452 0.000 1.023 87 L CA -0.444 54.081 54.840 -0.524 0.000 0.812 87 L CB 0.686 42.447 42.059 -0.498 0.000 1.223 87 L HN 0.347 nan 8.230 nan 0.000 0.421 88 F N 0.739 120.710 119.950 0.036 0.000 2.579 88 F HA 0.582 5.109 4.527 0.000 0.000 0.324 88 F C 0.283 176.242 175.800 0.264 0.000 1.058 88 F CA -0.694 57.392 58.000 0.143 0.000 0.944 88 F CB 2.284 41.331 39.000 0.079 0.000 1.245 88 F HN 0.296 nan 8.300 nan 0.000 0.477 89 S N 0.854 116.842 115.700 0.480 0.000 2.720 89 S HA 0.322 4.793 4.470 0.000 0.000 0.278 89 S C -0.236 174.567 174.600 0.337 0.000 1.172 89 S CA -0.759 57.657 58.200 0.360 0.000 1.019 89 S CB 0.916 64.285 63.200 0.282 0.000 1.049 89 S HN 0.720 nan 8.310 nan 0.000 0.483 90 K N 2.495 123.031 120.400 0.227 0.000 2.444 90 K HA 0.156 4.476 4.320 0.000 0.000 0.193 90 K C 0.004 176.701 176.600 0.162 0.000 1.024 90 K CA 0.293 56.685 56.287 0.175 0.000 1.077 90 K CB 0.211 32.770 32.500 0.099 0.000 0.833 90 K HN 0.409 nan 8.250 nan 0.000 0.517 91 Q N 0.281 120.171 119.800 0.150 0.000 2.490 91 Q HA 0.256 4.596 4.340 0.000 0.000 0.397 91 Q C -0.302 175.731 176.000 0.056 0.000 0.937 91 Q CA -0.179 55.678 55.803 0.090 0.000 1.108 91 Q CB 1.463 30.224 28.738 0.039 0.000 1.336 91 Q HN 0.357 nan 8.270 nan 0.000 0.410 92 G N 1.236 110.115 108.800 0.132 0.000 2.796 92 G HA2 -0.267 3.694 3.960 0.000 0.000 0.571 92 G HA3 -0.267 3.694 3.960 0.000 0.000 0.571 92 G C -0.540 173.988 174.900 -0.619 0.000 1.370 92 G CA -0.873 44.148 45.100 -0.133 0.000 0.856 92 G HN 0.361 nan 8.290 nan 0.000 0.538 93 N N 1.347 119.279 118.700 -1.280 0.000 2.895 93 N HA 0.302 5.042 4.740 0.000 0.000 0.277 93 N C 0.571 175.803 175.510 -0.462 0.000 1.185 93 N CA 0.304 52.659 53.050 -1.159 0.000 1.106 93 N CB 0.011 37.485 38.487 -1.688 0.000 1.422 93 N HN 0.570 nan 8.380 nan 0.000 0.521 94 D N 1.393 121.655 120.400 -0.230 0.000 2.525 94 D HA 0.107 4.747 4.640 0.000 0.000 0.229 94 D C 0.369 176.664 176.300 -0.008 0.000 1.202 94 D CA -0.220 53.715 54.000 -0.108 0.000 0.828 94 D CB -0.224 40.522 40.800 -0.090 0.000 1.008 94 D HN 0.282 nan 8.370 nan 0.000 0.493 95 L N -0.090 121.121 121.223 -0.020 0.000 2.421 95 L HA 0.401 4.741 4.340 0.000 0.000 0.263 95 L C -2.015 174.773 176.870 -0.136 0.000 1.122 95 L CA -2.269 52.572 54.840 0.002 0.000 0.804 95 L CB 0.435 42.526 42.059 0.053 0.000 1.150 95 L HN -0.254 nan 8.230 nan 0.000 0.457 96 P HA -0.054 nan 4.420 nan 0.000 0.264 96 P C -0.777 176.398 177.300 -0.209 0.000 1.183 96 P CA 0.077 62.834 63.100 -0.572 0.000 0.763 96 P CB 0.388 31.621 31.700 -0.778 0.000 0.807 97 V N 6.302 126.150 119.914 -0.111 0.000 2.270 97 V HA 0.217 4.337 4.120 0.000 0.000 0.263 97 V C 0.528 176.533 176.094 -0.149 0.000 1.066 97 V CA -0.214 62.031 62.300 -0.092 0.000 0.857 97 V CB -0.226 31.567 31.823 -0.050 0.000 1.099 97 V HN 0.422 nan 8.190 nan 0.000 0.476 98 I N 4.106 124.526 120.570 -0.250 0.000 2.428 98 I HA 0.294 4.464 4.170 0.000 0.000 0.289 98 I C 1.168 176.978 176.117 -0.511 0.000 1.019 98 I CA 0.019 61.045 61.300 -0.457 0.000 1.351 98 I CB 1.308 38.852 38.000 -0.760 0.000 1.412 98 I HN 0.494 nan 8.210 nan 0.000 0.513 99 K N 4.844 125.007 120.400 -0.395 0.000 2.335 99 K HA 0.148 4.468 4.320 0.000 0.000 0.195 99 K C -0.003 176.500 176.600 -0.162 0.000 1.058 99 K CA 0.397 56.556 56.287 -0.213 0.000 0.988 99 K CB 0.641 33.081 32.500 -0.101 0.000 0.880 99 K HN 0.775 nan 8.250 nan 0.000 0.513 100 Q N -0.885 118.754 119.800 -0.269 0.000 2.578 100 Q HA 0.236 4.576 4.340 0.000 0.000 0.284 100 Q C -1.140 174.816 176.000 -0.072 0.000 0.960 100 Q CA -1.001 54.788 55.803 -0.024 0.000 0.809 100 Q CB 1.466 30.231 28.738 0.044 0.000 1.462 100 Q HN -0.184 nan 8.270 nan 0.000 0.392 101 V N 1.246 121.228 119.914 0.114 0.000 2.763 101 V HA 0.366 4.486 4.120 0.000 0.000 0.306 101 V C 1.363 177.262 176.094 -0.325 0.000 1.059 101 V CA 1.950 64.240 62.300 -0.016 0.000 1.138 101 V CB 0.442 32.339 31.823 0.122 0.000 0.940 101 V HN 1.145 nan 8.190 nan 0.000 0.489 102 G N 3.050 111.367 108.800 -0.806 0.000 2.253 102 G HA2 -0.168 3.792 3.960 0.000 0.000 0.209 102 G HA3 -0.168 3.792 3.960 0.000 0.000 0.209 102 G C 0.154 174.660 174.900 -0.657 0.000 0.997 102 G CA -0.173 44.059 45.100 -1.446 0.000 0.640 102 G HN 0.627 nan 8.290 nan 0.000 0.496 103 Q N 1.577 121.154 119.800 -0.371 0.000 2.297 103 Q HA 0.365 4.705 4.340 0.000 0.000 0.267 103 Q C -2.515 173.451 176.000 -0.057 0.000 1.006 103 Q CA -1.415 54.277 55.803 -0.185 0.000 0.896 103 Q CB 1.108 29.753 28.738 -0.156 0.000 1.186 103 Q HN 0.211 nan 8.270 nan 0.000 0.392 104 P HA 0.081 nan 4.420 nan 0.000 0.276 104 P C -1.244 176.341 177.300 0.475 0.000 1.230 104 P CA -0.215 63.054 63.100 0.282 0.000 0.776 104 P CB 0.590 32.468 31.700 0.297 0.000 0.888 105 L N 4.474 125.976 121.223 0.465 0.000 2.410 105 L HA 0.588 4.928 4.340 0.000 0.000 0.270 105 L C -1.716 175.399 176.870 0.408 0.000 0.983 105 L CA -0.695 54.390 54.840 0.409 0.000 0.822 105 L CB 1.725 43.914 42.059 0.218 0.000 1.285 105 L HN 0.213 nan 8.230 nan 0.000 0.409 106 L N 5.740 127.131 121.223 0.280 0.000 2.313 106 L HA 0.644 4.985 4.340 0.000 0.000 0.283 106 L C -1.614 175.396 176.870 0.233 0.000 1.013 106 L CA -0.505 54.344 54.840 0.014 0.000 0.816 106 L CB 1.274 43.097 42.059 -0.392 0.000 1.236 106 L HN 0.674 nan 8.230 nan 0.000 0.419 107 L N 5.029 126.426 121.223 0.290 0.000 2.341 107 L HA 0.466 4.806 4.340 0.000 0.000 0.278 107 L C -0.585 176.475 176.870 0.316 0.000 1.005 107 L CA -0.596 54.433 54.840 0.315 0.000 0.818 107 L CB 1.637 43.816 42.059 0.200 0.000 1.259 107 L HN 0.601 nan 8.230 nan 0.000 0.418 108 H N 5.578 124.777 119.070 0.214 0.000 2.595 108 H HA 0.256 4.812 4.556 0.000 0.000 0.313 108 H C -0.995 174.417 175.328 0.141 0.000 1.023 108 H CA -0.274 55.835 56.048 0.102 0.000 1.218 108 H CB 0.922 30.718 29.762 0.055 0.000 1.403 108 H HN 0.679 nan 8.280 nan 0.000 0.477 109 Q N 4.574 124.299 119.800 -0.124 0.000 2.298 109 Q HA -0.118 4.222 4.340 0.000 0.000 0.305 109 Q C -1.296 174.691 176.000 -0.022 0.000 1.275 109 Q CA 0.242 55.949 55.803 -0.159 0.000 0.693 109 Q CB -0.699 27.841 28.738 -0.330 0.000 0.975 109 Q HN 0.585 nan 8.270 nan 0.000 0.335 110 I N 1.698 122.255 120.570 -0.021 0.000 2.436 110 I HA 0.286 4.457 4.170 0.000 0.000 0.289 110 I C 0.864 176.969 176.117 -0.020 0.000 1.010 110 I CA -0.219 61.062 61.300 -0.032 0.000 1.098 110 I CB 1.894 39.872 38.000 -0.038 0.000 1.266 110 I HN 0.116 nan 8.210 nan 0.000 0.434 111 T N 6.710 121.257 114.554 -0.012 0.000 2.832 111 T HA 0.388 4.738 4.350 0.000 0.000 0.296 111 T C -0.043 174.659 174.700 0.003 0.000 0.968 111 T CA -0.230 61.870 62.100 -0.001 0.000 1.107 111 T CB 0.745 69.618 68.868 0.009 0.000 0.916 111 T HN 0.127 nan 8.240 nan 0.000 0.517 112 L N 4.781 126.009 121.223 0.008 0.000 2.295 112 L HA 0.635 4.975 4.340 0.000 0.000 0.285 112 L C 0.252 177.138 176.870 0.027 0.000 1.035 112 L CA -0.159 54.690 54.840 0.016 0.000 0.806 112 L CB 1.065 43.135 42.059 0.018 0.000 1.214 112 L HN 0.733 nan 8.230 nan 0.000 0.426 113 R N 1.049 121.573 120.500 0.040 0.000 2.739 113 R HA 0.773 5.113 4.340 0.000 0.000 0.271 113 R C -1.201 175.150 176.300 0.085 0.000 1.010 113 R CA -0.668 55.466 56.100 0.056 0.000 0.897 113 R CB 1.274 31.608 30.300 0.056 0.000 1.236 113 R HN 0.403 nan 8.270 nan 0.000 0.466 114 S N 1.260 117.014 115.700 0.091 0.000 2.562 114 S HA 0.381 4.852 4.470 0.000 0.000 0.275 114 S C -1.353 173.360 174.600 0.188 0.000 1.281 114 S CA -0.440 57.824 58.200 0.108 0.000 1.045 114 S CB 0.502 63.742 63.200 0.067 0.000 0.962 114 S HN 0.560 nan 8.310 nan 0.000 0.503 115 Y N 1.829 122.149 120.300 0.033 0.000 2.348 115 Y HA 0.333 4.883 4.550 0.000 0.000 0.321 115 Y C 0.127 176.051 175.900 0.041 0.000 1.163 115 Y CA -0.640 57.484 58.100 0.039 0.000 1.070 115 Y CB 0.700 39.191 38.460 0.053 0.000 1.250 115 Y HN 0.741 nan 8.280 nan 0.000 0.425 116 R N 4.673 124.820 120.500 -0.589 0.000 3.422 116 R HA -0.263 4.077 4.340 0.000 0.000 0.267 116 R C -0.115 176.074 176.300 -0.185 0.000 1.074 116 R CA 1.590 57.407 56.100 -0.472 0.000 0.718 116 R CB -1.425 28.480 30.300 -0.660 0.000 1.157 116 R HN 1.024 nan 8.270 nan 0.000 0.440 117 D N -0.802 119.539 120.400 -0.100 0.000 3.041 117 D HA -0.199 4.441 4.640 0.000 0.000 0.220 117 D C -0.257 176.043 176.300 -0.001 0.000 1.157 117 D CA 2.097 56.075 54.000 -0.036 0.000 0.876 117 D CB -0.120 40.659 40.800 -0.036 0.000 1.107 117 D HN 0.773 nan 8.370 nan 0.000 0.422 118 R N -1.812 118.700 120.500 0.020 0.000 2.740 118 R HA 0.669 5.009 4.340 0.000 0.000 0.273 118 R C -1.027 175.325 176.300 0.086 0.000 0.998 118 R CA -0.888 55.246 56.100 0.057 0.000 0.900 118 R CB 1.147 31.492 30.300 0.075 0.000 1.223 118 R HN -0.052 nan 8.270 nan 0.000 0.466 119 T N 2.124 116.723 114.554 0.074 0.000 2.897 119 T HA 0.175 4.526 4.350 0.000 0.000 0.294 119 T C -0.532 174.210 174.700 0.070 0.000 1.004 119 T CA -0.216 61.927 62.100 0.071 0.000 1.106 119 T CB 0.998 69.897 68.868 0.051 0.000 0.949 119 T HN 0.494 nan 8.240 nan 0.000 0.520 120 Q N 1.104 120.944 119.800 0.066 0.000 2.397 120 Q HA 0.609 4.949 4.340 0.000 0.000 0.275 120 Q C -0.733 175.260 176.000 -0.012 0.000 1.090 120 Q CA -0.944 54.871 55.803 0.020 0.000 0.809 120 Q CB 1.848 30.628 28.738 0.070 0.000 1.362 120 Q HN 0.811 nan 8.270 nan 0.000 0.431 121 G N 2.177 110.929 108.800 -0.079 0.000 2.348 121 G HA2 0.571 4.531 3.960 0.000 0.000 0.312 121 G HA3 0.571 4.531 3.960 0.000 0.000 0.312 121 G C -1.435 173.430 174.900 -0.058 0.000 1.126 121 G CA -0.311 44.746 45.100 -0.072 0.000 0.865 121 G HN 0.356 nan 8.290 nan 0.000 0.474 122 L N 1.860 123.079 121.223 -0.005 0.000 2.406 122 L HA 0.377 4.718 4.340 0.000 0.000 0.272 122 L C 0.749 177.632 176.870 0.023 0.000 0.980 122 L CA -0.914 53.971 54.840 0.076 0.000 0.831 122 L CB 1.711 43.836 42.059 0.110 0.000 1.253 122 L HN 0.673 nan 8.230 nan 0.000 0.406 123 S N 2.720 118.408 115.700 -0.020 0.000 2.549 123 S HA 0.327 4.797 4.470 0.000 0.000 0.286 123 S C 0.270 174.911 174.600 0.068 0.000 1.314 123 S CA -0.593 57.531 58.200 -0.126 0.000 1.062 123 S CB 0.483 63.378 63.200 -0.510 0.000 0.865 123 S HN 0.357 nan 8.310 nan 0.000 0.498 124 K N 1.926 122.378 120.400 0.086 0.000 2.295 124 K HA 0.077 4.397 4.320 0.000 0.000 0.270 124 K C 1.176 177.890 176.600 0.190 0.000 1.011 124 K CA -0.330 56.019 56.287 0.102 0.000 0.953 124 K CB 0.556 33.085 32.500 0.049 0.000 0.956 124 K HN 0.824 nan 8.250 nan 0.000 0.477 125 D N 1.896 122.374 120.400 0.130 0.000 2.220 125 D HA -0.195 4.446 4.640 0.000 0.000 0.198 125 D C 0.582 176.965 176.300 0.138 0.000 1.001 125 D CA 1.420 55.503 54.000 0.138 0.000 0.875 125 D CB 0.604 41.446 40.800 0.069 0.000 0.921 125 D HN 0.458 nan 8.370 nan 0.000 0.454 126 Q N 0.592 120.449 119.800 0.095 0.000 2.206 126 Q HA 0.071 4.411 4.340 0.000 0.000 0.265 126 Q C 0.254 176.263 176.000 0.014 0.000 0.866 126 Q CA -0.715 55.105 55.803 0.027 0.000 1.073 126 Q CB -1.433 27.301 28.738 -0.007 0.000 1.165 126 Q HN 0.260 nan 8.270 nan 0.000 0.465 127 F N 1.041 120.983 119.950 -0.013 0.000 2.490 127 F HA 0.564 5.091 4.527 0.000 0.000 0.336 127 F C -0.131 175.709 175.800 0.067 0.000 1.178 127 F CA -0.607 57.383 58.000 -0.017 0.000 1.301 127 F CB 0.719 39.730 39.000 0.019 0.000 1.175 127 F HN -0.161 nan 8.300 nan 0.000 0.593 128 R N 2.393 122.923 120.500 0.050 0.000 2.867 128 R HA 0.503 4.843 4.340 0.000 0.000 0.268 128 R C -1.560 174.912 176.300 0.287 0.000 1.014 128 R CA -0.935 55.159 56.100 -0.010 0.000 0.946 128 R CB 1.855 32.205 30.300 0.083 0.000 1.208 128 R HN 0.987 nan 8.270 nan 0.000 0.477 129 Y N -2.617 117.690 120.300 0.012 0.000 2.689 129 Y HA 0.816 5.366 4.550 0.000 0.000 0.333 129 Y C -1.924 173.943 175.900 -0.056 0.000 1.208 129 Y CA -1.289 56.855 58.100 0.075 0.000 1.055 129 Y CB 1.502 40.071 38.460 0.181 0.000 1.304 129 Y HN 0.709 nan 8.280 nan 0.000 0.455 130 A N 2.121 124.918 122.820 -0.039 0.000 2.422 130 A HA 0.757 5.078 4.320 0.000 0.000 0.302 130 A C -2.463 175.008 177.584 -0.188 0.000 1.041 130 A CA -0.636 51.179 52.037 -0.369 0.000 0.708 130 A CB 1.691 20.394 19.000 -0.495 0.000 1.257 130 A HN 1.081 nan 8.150 nan 0.000 0.414 131 L N 2.147 123.160 121.223 -0.351 0.000 2.408 131 L HA 0.811 5.151 4.340 0.000 0.000 0.268 131 L C -1.404 175.282 176.870 -0.307 0.000 0.986 131 L CA -0.409 54.383 54.840 -0.080 0.000 0.820 131 L CB 1.249 43.370 42.059 0.104 0.000 1.303 131 L HN 0.750 nan 8.230 nan 0.000 0.411 132 W N 4.426 125.726 121.300 -0.001 0.000 2.719 132 W HA 0.477 5.137 4.660 0.000 0.000 0.352 132 W C -2.174 174.157 176.519 -0.313 0.000 1.085 132 W CA -1.550 55.726 57.345 -0.114 0.000 1.187 132 W CB 1.848 31.286 29.460 -0.037 0.000 1.417 132 W HN 0.342 nan 8.180 nan 0.000 0.557 133 P HA -0.064 nan 4.420 nan 0.000 0.272 133 P C -0.225 176.738 177.300 -0.562 0.000 1.230 133 P CA 0.076 62.958 63.100 -0.365 0.000 0.788 133 P CB 0.854 32.376 31.700 -0.296 0.000 0.949 134 D N 1.338 121.563 120.400 -0.292 0.000 2.508 134 D HA 0.053 4.694 4.640 0.000 0.000 0.224 134 D C 0.871 177.130 176.300 -0.069 0.000 1.171 134 D CA -0.355 53.542 54.000 -0.172 0.000 1.006 134 D CB -1.079 39.679 40.800 -0.069 0.000 1.073 134 D HN 0.142 nan 8.370 nan 0.000 0.513 135 F N 1.143 121.151 119.950 0.096 0.000 2.141 135 F HA -0.269 4.258 4.527 0.000 0.000 0.300 135 F C 2.547 178.398 175.800 0.085 0.000 1.079 135 F CA 1.002 59.053 58.000 0.085 0.000 1.264 135 F CB -0.361 38.678 39.000 0.066 0.000 1.011 135 F HN 0.274 nan 8.300 nan 0.000 0.487 136 S N -1.116 114.758 115.700 0.290 0.000 2.481 136 S HA -0.074 4.396 4.470 0.000 0.000 0.231 136 S C 1.043 175.737 174.600 0.156 0.000 0.996 136 S CA 0.272 58.598 58.200 0.211 0.000 0.942 136 S CB -0.266 63.075 63.200 0.235 0.000 0.768 136 S HN 0.240 nan 8.310 nan 0.000 0.520 137 S N 1.407 117.196 115.700 0.147 0.000 2.576 137 S HA 0.311 4.781 4.470 0.000 0.000 0.276 137 S C 1.287 175.935 174.600 0.079 0.000 1.339 137 S CA 0.246 58.509 58.200 0.105 0.000 1.039 137 S CB 0.546 63.796 63.200 0.083 0.000 0.902 137 S HN 0.550 nan 8.310 nan 0.000 0.516 138 N N 1.944 120.680 118.700 0.061 0.000 2.463 138 N HA 0.104 4.844 4.740 0.000 0.000 0.181 138 N C 0.731 176.266 175.510 0.043 0.000 1.078 138 N CA 0.711 53.790 53.050 0.048 0.000 0.902 138 N CB -0.333 38.176 38.487 0.036 0.000 0.970 138 N HN 0.781 nan 8.380 nan 0.000 0.451 139 S N -2.219 113.506 115.700 0.042 0.000 2.652 139 S HA 0.575 5.045 4.470 0.000 0.000 0.270 139 S C 0.911 175.531 174.600 0.032 0.000 1.243 139 S CA 0.223 58.442 58.200 0.033 0.000 0.999 139 S CB 1.472 64.689 63.200 0.029 0.000 0.973 139 S HN 0.650 nan 8.310 nan 0.000 0.544 140 K N -1.967 118.448 120.400 0.026 0.000 2.438 140 K HA 0.490 4.810 4.320 0.000 0.000 0.205 140 K C 0.548 177.156 176.600 0.013 0.000 1.033 140 K CA 0.382 56.684 56.287 0.026 0.000 1.089 140 K CB -0.795 31.724 32.500 0.032 0.000 0.857 140 K HN 0.939 nan 8.250 nan 0.000 0.522 141 D N 0.412 120.816 120.400 0.006 0.000 2.670 141 D HA 0.110 4.751 4.640 0.000 0.000 0.255 141 D C 1.469 177.758 176.300 -0.018 0.000 1.286 141 D CA 0.726 54.723 54.000 -0.004 0.000 0.830 141 D CB -0.199 40.601 40.800 0.001 0.000 1.065 141 D HN 0.418 nan 8.370 nan 0.000 0.486 142 T N -1.942 112.596 114.554 -0.027 0.000 2.867 142 T HA 0.068 4.418 4.350 0.000 0.000 0.268 142 T C 0.929 175.583 174.700 -0.076 0.000 1.057 142 T CA 0.386 62.456 62.100 -0.050 0.000 1.136 142 T CB -0.093 68.737 68.868 -0.063 0.000 0.874 142 T HN 0.332 nan 8.240 nan 0.000 0.466 143 L N 2.038 123.217 121.223 -0.074 0.000 2.264 143 L HA 0.530 4.870 4.340 0.000 0.000 0.289 143 L C -0.651 176.182 176.870 -0.062 0.000 1.044 143 L CA -1.212 53.580 54.840 -0.081 0.000 0.807 143 L CB 0.431 42.436 42.059 -0.090 0.000 1.192 143 L HN 0.310 nan 8.230 nan 0.000 0.425 144 C N 5.254 124.516 119.300 -0.063 0.000 2.351 144 C HA 0.574 5.034 4.460 0.000 0.000 0.359 144 C C -2.010 172.952 174.990 -0.047 0.000 1.193 144 C CA -1.026 57.963 59.018 -0.049 0.000 2.270 144 C CB 0.934 28.646 27.740 -0.047 0.000 2.369 144 C HN 0.708 nan 8.230 nan 0.000 0.553 145 P HA 0.104 nan 4.420 nan 0.000 0.266 145 P C -0.850 176.427 177.300 -0.039 0.000 1.195 145 P CA 0.433 63.507 63.100 -0.044 0.000 0.768 145 P CB 0.330 32.008 31.700 -0.038 0.000 0.838 146 Q N 2.571 122.346 119.800 -0.042 0.000 2.365 146 Q HA 0.421 4.761 4.340 0.000 0.000 0.269 146 Q C -2.397 173.587 176.000 -0.027 0.000 1.061 146 Q CA -2.258 53.540 55.803 -0.008 0.000 0.816 146 Q CB 0.815 29.572 28.738 0.031 0.000 1.325 146 Q HN 0.311 nan 8.270 nan 0.000 0.446 147 P HA -0.006 nan 4.420 nan 0.000 0.264 147 P C 0.311 177.572 177.300 -0.065 0.000 1.179 147 P CA 0.561 63.635 63.100 -0.043 0.000 0.763 147 P CB 0.520 32.194 31.700 -0.043 0.000 0.806 148 M N 3.441 122.988 119.600 -0.088 0.000 2.435 148 M HA 0.049 4.529 4.480 0.000 0.000 0.265 148 M C -0.840 175.384 176.300 -0.128 0.000 1.104 148 M CA 0.987 56.218 55.300 -0.116 0.000 1.140 148 M CB -1.473 31.068 32.600 -0.098 0.000 1.372 148 M HN 0.261 nan 8.290 nan 0.000 0.456 149 P HA -0.147 nan 4.420 nan 0.000 0.216 149 P C 0.889 178.103 177.300 -0.143 0.000 1.150 149 P CA 1.337 64.371 63.100 -0.110 0.000 0.843 149 P CB -0.034 31.610 31.700 -0.093 0.000 0.787 150 R N -1.741 118.660 120.500 -0.165 0.000 2.397 150 R HA 0.234 4.575 4.340 0.000 0.000 0.241 150 R C 0.418 176.495 176.300 -0.373 0.000 0.914 150 R CA -0.287 55.671 56.100 -0.236 0.000 1.071 150 R CB -0.100 30.049 30.300 -0.252 0.000 1.116 150 R HN 0.224 nan 8.270 nan 0.000 0.524 151 L N 1.778 122.741 121.223 -0.435 0.000 2.499 151 L HA 0.087 4.427 4.340 0.000 0.000 0.273 151 L C 0.323 176.969 176.870 -0.374 0.000 1.195 151 L CA 0.515 55.009 54.840 -0.577 0.000 0.882 151 L CB 0.405 42.209 42.059 -0.424 0.000 1.133 151 L HN 0.027 nan 8.230 nan 0.000 0.483 152 M N 3.333 122.705 119.600 -0.380 0.000 2.238 152 M HA 0.290 4.770 4.480 0.000 0.000 0.350 152 M C 0.158 176.341 176.300 -0.195 0.000 1.138 152 M CA -0.464 54.703 55.300 -0.221 0.000 1.040 152 M CB 1.239 33.742 32.600 -0.161 0.000 1.639 152 M HN 0.616 nan 8.290 nan 0.000 0.451 153 K N 2.378 122.700 120.400 -0.131 0.000 2.322 153 K HA 0.507 4.828 4.320 0.000 0.000 0.283 153 K C -0.312 176.261 176.600 -0.045 0.000 1.042 153 K CA -0.201 56.029 56.287 -0.094 0.000 0.958 153 K CB -0.049 32.410 32.500 -0.068 0.000 0.984 153 K HN 0.770 nan 8.250 nan 0.000 0.473 154 T N -1.221 113.326 114.554 -0.012 0.000 2.896 154 T HA 0.786 5.136 4.350 0.000 0.000 0.297 154 T C 0.562 175.333 174.700 0.119 0.000 1.108 154 T CA -0.102 62.051 62.100 0.089 0.000 1.004 154 T CB 1.912 70.903 68.868 0.205 0.000 1.159 154 T HN 0.849 nan 8.240 nan 0.000 0.499 155 G N 0.007 108.898 108.800 0.152 0.000 3.039 155 G HA2 0.412 4.372 3.960 0.000 0.000 0.159 155 G HA3 0.412 4.372 3.960 0.000 0.000 0.159 155 G C 0.131 175.141 174.900 0.184 0.000 1.284 155 G CA -0.195 44.987 45.100 0.137 0.000 0.996 155 G HN 0.745 nan 8.290 nan 0.000 0.592 156 D N -0.742 119.738 120.400 0.134 0.000 2.277 156 D HA 0.045 4.685 4.640 0.000 0.000 0.208 156 D C 2.548 178.916 176.300 0.113 0.000 0.962 156 D CA 1.812 55.886 54.000 0.122 0.000 0.865 156 D CB 0.040 40.886 40.800 0.077 0.000 0.939 156 D HN 0.389 nan 8.370 nan 0.000 0.510 157 K N 0.488 120.958 120.400 0.118 0.000 2.057 157 K HA -0.085 4.235 4.320 0.000 0.000 0.206 157 K C 2.090 178.782 176.600 0.153 0.000 1.050 157 K CA 1.600 57.953 56.287 0.111 0.000 0.935 157 K CB -0.794 31.767 32.500 0.101 0.000 0.715 157 K HN 0.152 nan 8.250 nan 0.000 0.439 158 E N -0.091 120.245 120.200 0.227 0.000 2.158 158 E HA -0.032 4.318 4.350 0.000 0.000 0.191 158 E C 2.056 178.749 176.600 0.155 0.000 0.982 158 E CA 0.988 57.580 56.400 0.321 0.000 0.823 158 E CB 0.078 30.056 29.700 0.464 0.000 0.766 158 E HN 0.704 nan 8.360 nan 0.000 0.468 159 E N 0.302 120.619 120.200 0.195 0.000 2.058 159 E HA -0.216 4.135 4.350 0.000 0.000 0.194 159 E C 1.767 178.294 176.600 -0.120 0.000 0.997 159 E CA 1.238 57.690 56.400 0.087 0.000 0.801 159 E CB 0.023 29.856 29.700 0.220 0.000 0.746 159 E HN 0.042 nan 8.360 nan 0.000 0.450 160 Q N -0.559 119.212 119.800 -0.049 0.000 2.084 160 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 160 Q C 2.118 178.028 176.000 -0.149 0.000 0.978 160 Q CA 1.316 57.058 55.803 -0.100 0.000 0.844 160 Q CB -0.661 28.060 28.738 -0.029 0.000 0.898 160 Q HN 0.394 nan 8.270 nan 0.000 0.426 161 F N 0.756 120.545 119.950 -0.269 0.000 2.146 161 F HA -0.162 4.365 4.527 0.000 0.000 0.298 161 F C 2.075 177.545 175.800 -0.549 0.000 1.096 161 F CA 1.154 58.906 58.000 -0.414 0.000 1.275 161 F CB -0.099 38.616 39.000 -0.475 0.000 1.008 161 F HN 0.087 nan 8.300 nan 0.000 0.480 162 A N 0.337 122.867 122.820 -0.483 0.000 1.908 162 A HA -0.188 4.132 4.320 0.000 0.000 0.218 162 A C 2.208 179.644 177.584 -0.247 0.000 1.181 162 A CA 1.762 53.500 52.037 -0.498 0.000 0.627 162 A CB -1.170 17.249 19.000 -0.968 0.000 0.818 162 A HN 0.480 nan 8.150 nan 0.000 0.445 163 L N -1.216 119.807 121.223 -0.333 0.000 2.012 163 L HA -0.198 4.143 4.340 0.000 0.000 0.210 163 L C 2.554 179.269 176.870 -0.258 0.000 1.073 163 L CA 1.470 56.067 54.840 -0.406 0.000 0.748 163 L CB -0.366 41.355 42.059 -0.563 0.000 0.891 163 L HN 0.502 nan 8.230 nan 0.000 0.431 164 L N -0.889 120.125 121.223 -0.347 0.000 2.017 164 L HA -0.232 4.108 4.340 0.000 0.000 0.208 164 L C 2.299 178.975 176.870 -0.323 0.000 1.073 164 L CA 1.684 56.317 54.840 -0.345 0.000 0.745 164 L CB -0.632 41.145 42.059 -0.470 0.000 0.894 164 L HN 0.072 nan 8.230 nan 0.000 0.432 165 L N 0.354 121.281 121.223 -0.494 0.000 2.013 165 L HA -0.299 4.042 4.340 0.000 0.000 0.212 165 L C 2.535 179.432 176.870 0.046 0.000 1.073 165 L CA 2.081 56.740 54.840 -0.301 0.000 0.753 165 L CB -1.571 40.243 42.059 -0.409 0.000 0.890 165 L HN 0.587 nan 8.230 nan 0.000 0.432 166 N N -0.301 118.438 118.700 0.066 0.000 2.142 166 N HA -0.222 4.518 4.740 0.000 0.000 0.186 166 N C 1.858 177.525 175.510 0.261 0.000 1.023 166 N CA 1.957 55.154 53.050 0.244 0.000 0.852 166 N CB 0.256 38.939 38.487 0.327 0.000 0.998 166 N HN 0.408 nan 8.380 nan 0.000 0.424 167 K N 1.532 121.996 120.400 0.108 0.000 2.026 167 K HA -0.051 4.270 4.320 0.000 0.000 0.208 167 K C 2.163 178.796 176.600 0.055 0.000 1.048 167 K CA 1.361 57.681 56.287 0.056 0.000 0.929 167 K CB -0.993 31.491 32.500 -0.025 0.000 0.713 167 K HN 0.300 nan 8.250 nan 0.000 0.439 168 I N -1.611 119.003 120.570 0.073 0.000 2.226 168 I HA -0.200 3.971 4.170 0.000 0.000 0.245 168 I C 2.608 178.822 176.117 0.162 0.000 1.100 168 I CA 1.532 62.901 61.300 0.115 0.000 1.374 168 I CB -0.237 37.852 38.000 0.148 0.000 1.057 168 I HN 0.690 nan 8.210 nan 0.000 0.413 169 W N 2.479 123.792 121.300 0.021 0.000 2.355 169 W HA -0.284 4.376 4.660 0.000 0.000 0.309 169 W C 2.118 178.514 176.519 -0.206 0.000 1.206 169 W CA 2.109 59.296 57.345 -0.263 0.000 1.284 169 W CB -0.414 28.884 29.460 -0.269 0.000 1.145 169 W HN 0.172 nan 8.180 nan 0.000 0.502 170 D N 0.156 120.413 120.400 -0.238 0.000 2.117 170 D HA -0.222 4.419 4.640 0.000 0.000 0.197 170 D C 2.358 178.431 176.300 -0.379 0.000 0.987 170 D CA 2.908 56.620 54.000 -0.480 0.000 0.829 170 D CB -0.514 40.224 40.800 -0.103 0.000 0.961 170 D HN 0.331 nan 8.370 nan 0.000 0.460 171 E N 0.295 120.374 120.200 -0.201 0.000 2.051 171 E HA -0.226 4.124 4.350 0.000 0.000 0.192 171 E C 2.070 178.559 176.600 -0.186 0.000 0.991 171 E CA 1.604 57.913 56.400 -0.150 0.000 0.799 171 E CB -1.081 28.574 29.700 -0.075 0.000 0.748 171 E HN 0.535 nan 8.360 nan 0.000 0.449 172 Q N -0.659 119.018 119.800 -0.206 0.000 2.369 172 Q HA -0.039 4.302 4.340 0.000 0.000 0.206 172 Q C 2.188 177.999 176.000 -0.315 0.000 0.963 172 Q CA 1.392 57.080 55.803 -0.193 0.000 0.894 172 Q CB 0.108 28.790 28.738 -0.094 0.000 0.965 172 Q HN 0.595 nan 8.270 nan 0.000 0.475 173 T N 1.104 115.351 114.554 -0.512 0.000 2.818 173 T HA -0.045 4.306 4.350 0.000 0.000 0.246 173 T C 0.811 175.304 174.700 -0.345 0.000 1.036 173 T CA 0.849 62.616 62.100 -0.554 0.000 1.160 173 T CB -0.098 68.182 68.868 -0.980 0.000 0.869 173 T HN 0.416 nan 8.240 nan 0.000 0.419 174 N N 0.000 118.506 118.700 -0.323 0.000 1.763 174 N HA 0.000 4.740 4.740 0.000 0.000 0.220 174 N CA 0.000 52.928 53.050 -0.203 0.000 0.885 174 N CB 0.000 38.379 38.487 -0.180 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667