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 1sx2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VAAAVRGILR NAKLKPVYDS LDAVRECALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.822 176.300 -0.797 0.000 1.140 1 M CA 0.000 54.739 55.300 -0.934 0.000 0.988 1 M CB 0.000 31.394 32.600 -2.009 0.000 1.302 2 N N -0.845 117.424 118.700 -0.718 0.000 3.179 2 N HA 0.474 5.213 4.740 -0.001 0.000 0.250 2 N C -0.068 175.290 175.510 -0.255 0.000 1.507 2 N CA -0.801 52.058 53.050 -0.318 0.000 0.883 2 N CB 0.645 39.093 38.487 -0.064 0.000 1.435 2 N HN 0.458 nan 8.380 nan 0.000 0.532 3 I N -0.341 120.179 120.570 -0.083 0.000 2.286 3 I HA 0.069 4.238 4.170 -0.001 0.000 0.248 3 I C 1.088 177.034 176.117 -0.284 0.000 1.115 3 I CA 1.330 62.519 61.300 -0.184 0.000 1.392 3 I CB -0.545 37.298 38.000 -0.262 0.000 1.065 3 I HN 0.591 nan 8.210 nan 0.000 0.418 4 F N 1.014 120.885 119.950 -0.132 0.000 2.113 4 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 4 F C 2.510 178.347 175.800 0.063 0.000 1.103 4 F CA 1.806 59.779 58.000 -0.045 0.000 1.248 4 F CB -0.772 38.180 39.000 -0.080 0.000 0.999 4 F HN 0.094 nan 8.300 nan 0.000 0.475 5 E N -0.124 120.129 120.200 0.089 0.000 2.110 5 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 5 E C 2.205 178.741 176.600 -0.105 0.000 0.988 5 E CA 1.304 57.687 56.400 -0.028 0.000 0.804 5 E CB -0.290 29.323 29.700 -0.145 0.000 0.745 5 E HN 0.427 nan 8.360 nan 0.000 0.458 6 M N 0.671 120.122 119.600 -0.248 0.000 2.067 6 M HA -0.186 4.293 4.480 -0.001 0.000 0.260 6 M C 2.121 178.335 176.300 -0.143 0.000 1.069 6 M CA 1.557 56.631 55.300 -0.377 0.000 1.117 6 M CB -0.008 32.299 32.600 -0.488 0.000 1.334 6 M HN 0.128 nan 8.290 nan 0.000 0.407 7 L N -0.273 120.889 121.223 -0.101 0.000 2.141 7 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 7 L C 2.616 179.439 176.870 -0.080 0.000 1.094 7 L CA 0.831 55.611 54.840 -0.100 0.000 0.763 7 L CB -0.557 41.367 42.059 -0.226 0.000 0.908 7 L HN 0.329 nan 8.230 nan 0.000 0.437 8 R N 0.966 121.450 120.500 -0.026 0.000 2.081 8 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 8 R C 2.011 178.285 176.300 -0.043 0.000 1.131 8 R CA 1.616 57.649 56.100 -0.112 0.000 0.960 8 R CB -0.591 29.692 30.300 -0.029 0.000 0.856 8 R HN 0.248 nan 8.270 nan 0.000 0.436 9 I N 0.648 121.231 120.570 0.022 0.000 2.163 9 I HA -0.284 3.885 4.170 -0.001 0.000 0.243 9 I C 1.452 177.618 176.117 0.083 0.000 1.085 9 I CA 1.761 63.106 61.300 0.075 0.000 1.347 9 I CB -0.329 37.782 38.000 0.185 0.000 1.044 9 I HN 0.205 nan 8.210 nan 0.000 0.408 10 D N 0.149 120.618 120.400 0.115 0.000 2.183 10 D HA -0.108 4.531 4.640 -0.001 0.000 0.203 10 D C 2.030 178.379 176.300 0.083 0.000 0.969 10 D CA 0.992 55.066 54.000 0.123 0.000 0.842 10 D CB -0.024 40.880 40.800 0.174 0.000 0.957 10 D HN 0.359 nan 8.370 nan 0.000 0.484 11 E N -0.116 120.108 120.200 0.039 0.000 2.413 11 E HA 0.240 4.589 4.350 -0.001 0.000 0.203 11 E C 1.300 177.917 176.600 0.028 0.000 0.957 11 E CA 0.367 56.808 56.400 0.067 0.000 0.950 11 E CB 0.971 30.714 29.700 0.070 0.000 0.957 11 E HN 0.163 nan 8.360 nan 0.000 0.497 12 G N 1.743 110.524 108.800 -0.032 0.000 2.796 12 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.226 12 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.226 12 G C -0.897 173.951 174.900 -0.087 0.000 1.381 12 G CA -0.101 44.962 45.100 -0.062 0.000 0.867 12 G HN 0.180 nan 8.290 nan 0.000 0.552 13 L N 0.154 121.322 121.223 -0.092 0.000 2.439 13 L HA 0.858 5.197 4.340 -0.001 0.000 0.270 13 L C -0.216 176.604 176.870 -0.084 0.000 0.972 13 L CA -0.735 54.060 54.840 -0.075 0.000 0.836 13 L CB 1.630 43.648 42.059 -0.069 0.000 1.255 13 L HN 0.809 nan 8.230 nan 0.000 0.404 14 R N 5.743 126.214 120.500 -0.048 0.000 2.628 14 R HA 0.473 4.812 4.340 -0.001 0.000 0.288 14 R C -0.226 176.106 176.300 0.054 0.000 0.980 14 R CA -0.662 55.402 56.100 -0.060 0.000 0.891 14 R CB 1.949 32.095 30.300 -0.256 0.000 1.188 14 R HN 0.760 nan 8.270 nan 0.000 0.450 15 L N 1.117 122.364 121.223 0.039 0.000 2.607 15 L HA 0.179 4.518 4.340 -0.001 0.000 0.228 15 L C 0.894 177.809 176.870 0.075 0.000 1.123 15 L CA 0.287 55.160 54.840 0.054 0.000 0.890 15 L CB -0.027 42.048 42.059 0.028 0.000 1.103 15 L HN 0.584 nan 8.230 nan 0.000 0.468 16 K N 0.987 121.448 120.400 0.102 0.000 2.318 16 K HA 0.589 4.908 4.320 -0.001 0.000 0.249 16 K C -0.347 176.375 176.600 0.204 0.000 0.942 16 K CA -0.691 55.665 56.287 0.115 0.000 0.808 16 K CB 1.235 33.787 32.500 0.086 0.000 1.189 16 K HN -0.016 nan 8.250 nan 0.000 0.428 17 I N 2.833 123.493 120.570 0.150 0.000 2.845 17 I HA 0.125 4.295 4.170 -0.001 0.000 0.296 17 I C 0.211 176.494 176.117 0.276 0.000 1.216 17 I CA 0.606 62.006 61.300 0.166 0.000 1.438 17 I CB -0.122 37.903 38.000 0.041 0.000 1.342 17 I HN 0.880 nan 8.210 nan 0.000 0.577 18 Y N 4.167 124.566 120.300 0.165 0.000 2.677 18 Y HA 0.628 5.177 4.550 -0.001 0.000 0.334 18 Y C -1.244 174.767 175.900 0.186 0.000 1.154 18 Y CA -1.586 56.609 58.100 0.159 0.000 1.070 18 Y CB 0.964 39.481 38.460 0.094 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.475 19 K N 2.420 122.882 120.400 0.104 0.000 2.183 19 K HA 0.203 4.522 4.320 -0.001 0.000 0.274 19 K C -0.832 175.755 176.600 -0.022 0.000 1.009 19 K CA -0.822 55.413 56.287 -0.088 0.000 0.888 19 K CB 0.981 33.413 32.500 -0.113 0.000 1.078 19 K HN 0.793 nan 8.250 nan 0.000 0.459 20 D N 0.773 121.086 120.400 -0.145 0.000 2.398 20 D HA -0.076 4.563 4.640 -0.001 0.000 0.264 20 D C 0.872 177.178 176.300 0.009 0.000 1.263 20 D CA -0.187 53.820 54.000 0.011 0.000 1.037 20 D CB 0.182 40.979 40.800 -0.006 0.000 1.101 20 D HN 0.375 nan 8.370 nan 0.000 0.551 21 T N -1.706 112.871 114.554 0.037 0.000 3.072 21 T HA -0.063 4.286 4.350 -0.001 0.000 0.266 21 T C 0.879 175.531 174.700 -0.081 0.000 1.127 21 T CA 0.632 62.731 62.100 -0.001 0.000 1.107 21 T CB -0.202 68.686 68.868 0.033 0.000 0.910 21 T HN 0.292 nan 8.240 nan 0.000 0.513 22 E N 0.172 120.275 120.200 -0.161 0.000 2.479 22 E HA 0.218 4.567 4.350 -0.001 0.000 0.193 22 E C 1.452 177.662 176.600 -0.651 0.000 1.049 22 E CA 0.477 56.652 56.400 -0.375 0.000 0.870 22 E CB 0.202 29.648 29.700 -0.423 0.000 0.944 22 E HN 0.589 nan 8.360 nan 0.000 0.492 23 G N 1.187 109.729 108.800 -0.430 0.000 2.141 23 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 23 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 23 G C -0.330 174.313 174.900 -0.429 0.000 0.982 23 G CA -0.041 44.819 45.100 -0.400 0.000 0.662 23 G HN 0.137 nan 8.290 nan 0.000 0.527 24 Y N -0.288 119.881 120.300 -0.218 0.000 2.361 24 Y HA 0.643 5.192 4.550 -0.001 0.000 0.332 24 Y C 0.644 176.379 175.900 -0.274 0.000 1.101 24 Y CA -2.250 55.693 58.100 -0.260 0.000 1.137 24 Y CB 0.577 38.953 38.460 -0.141 0.000 1.207 24 Y HN 0.156 nan 8.280 nan 0.000 0.463 25 Y N 1.497 121.832 120.300 0.057 0.000 2.620 25 Y HA 0.270 4.819 4.550 -0.001 0.000 0.330 25 Y C 0.703 176.524 175.900 -0.133 0.000 1.186 25 Y CA 0.223 58.285 58.100 -0.063 0.000 1.467 25 Y CB 0.169 38.617 38.460 -0.020 0.000 1.262 25 Y HN 0.495 nan 8.280 nan 0.000 0.550 26 T N 4.518 118.999 114.554 -0.121 0.000 2.864 26 T HA 0.706 5.055 4.350 -0.001 0.000 0.299 26 T C -1.194 173.400 174.700 -0.176 0.000 1.166 26 T CA -0.699 61.255 62.100 -0.245 0.000 1.007 26 T CB 2.043 70.599 68.868 -0.520 0.000 1.219 26 T HN 0.532 nan 8.240 nan 0.000 0.506 27 I N -0.379 120.241 120.570 0.084 0.000 3.181 27 I HA 0.600 4.769 4.170 -0.001 0.000 0.311 27 I C 0.550 176.847 176.117 0.300 0.000 1.287 27 I CA 0.299 61.752 61.300 0.254 0.000 0.958 27 I CB 1.701 39.811 38.000 0.183 0.000 1.294 27 I HN 0.923 nan 8.210 nan 0.000 0.467 28 G N 3.850 112.803 108.800 0.254 0.000 2.531 28 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.274 28 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.274 28 G C -0.224 174.759 174.900 0.139 0.000 1.159 28 G CA 0.236 45.433 45.100 0.162 0.000 0.969 28 G HN 0.726 nan 8.290 nan 0.000 0.554 29 I N 2.636 123.247 120.570 0.069 0.000 2.417 29 I HA 0.476 4.645 4.170 -0.001 0.000 0.283 29 I C 1.380 177.601 176.117 0.173 0.000 1.121 29 I CA 0.678 61.921 61.300 -0.094 0.000 1.211 29 I CB 0.271 37.853 38.000 -0.697 0.000 1.492 29 I HN 1.834 nan 8.210 nan 0.000 0.522 30 G N 3.034 112.008 108.800 0.290 0.000 2.249 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.273 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.273 30 G C 0.124 175.193 174.900 0.282 0.000 1.036 30 G CA 0.060 45.390 45.100 0.383 0.000 0.824 30 G HN 0.771 nan 8.290 nan 0.000 0.504 31 H N -0.341 118.822 119.070 0.156 0.000 2.911 31 H HA 0.516 5.071 4.556 -0.001 0.000 0.273 31 H C 0.686 176.015 175.328 0.002 0.000 1.157 31 H CA -0.903 55.180 56.048 0.059 0.000 1.402 31 H CB 0.331 30.149 29.762 0.093 0.000 1.463 31 H HN 0.329 nan 8.280 nan 0.000 0.475 32 L N 5.663 126.646 121.223 -0.400 0.000 2.513 32 L HA 0.017 4.356 4.340 -0.001 0.000 0.272 32 L C -0.044 176.606 176.870 -0.366 0.000 1.187 32 L CA 0.592 55.253 54.840 -0.298 0.000 0.895 32 L CB 0.174 42.083 42.059 -0.251 0.000 1.147 32 L HN 0.863 nan 8.230 nan 0.000 0.483 33 L N 3.124 124.274 121.223 -0.121 0.000 2.221 33 L HA 0.236 4.576 4.340 -0.001 0.000 0.202 33 L C 0.822 177.666 176.870 -0.044 0.000 1.074 33 L CA 0.757 55.578 54.840 -0.031 0.000 0.795 33 L CB -0.024 42.074 42.059 0.064 0.000 0.960 33 L HN 0.805 nan 8.230 nan 0.000 0.458 34 T N -1.966 112.563 114.554 -0.041 0.000 2.827 34 T HA 0.179 4.528 4.350 -0.001 0.000 0.328 34 T C -0.502 174.106 174.700 -0.152 0.000 1.598 34 T CA -0.653 61.406 62.100 -0.069 0.000 1.043 34 T CB 1.419 70.291 68.868 0.008 0.000 1.447 34 T HN -0.025 nan 8.240 nan 0.000 0.491 35 K N 1.026 121.252 120.400 -0.290 0.000 2.404 35 K HA 0.223 4.543 4.320 -0.001 0.000 0.194 35 K C 0.844 177.371 176.600 -0.121 0.000 1.023 35 K CA -0.137 55.842 56.287 -0.514 0.000 1.094 35 K CB 0.332 32.384 32.500 -0.746 0.000 0.841 35 K HN 0.407 nan 8.250 nan 0.000 0.523 36 S N 2.192 117.885 115.700 -0.012 0.000 2.560 36 S HA 0.059 4.528 4.470 -0.001 0.000 0.284 36 S C -1.567 173.127 174.600 0.158 0.000 1.327 36 S CA -1.307 56.934 58.200 0.067 0.000 1.055 36 S CB 0.658 63.898 63.200 0.067 0.000 0.868 36 S HN 0.078 nan 8.310 nan 0.000 0.506 37 P HA 0.056 nan 4.420 nan 0.000 0.245 37 P C -0.071 177.407 177.300 0.297 0.000 1.212 37 P CA 0.157 63.356 63.100 0.166 0.000 0.774 37 P CB -0.022 31.733 31.700 0.093 0.000 0.999 38 S N 0.552 116.400 115.700 0.246 0.000 2.411 38 S HA 0.193 4.662 4.470 -0.001 0.000 0.294 38 S C 1.049 175.692 174.600 0.071 0.000 1.115 38 S CA -0.738 57.549 58.200 0.145 0.000 1.071 38 S CB 0.074 63.315 63.200 0.067 0.000 0.967 38 S HN -0.127 nan 8.310 nan 0.000 0.488 39 L N 6.078 127.265 121.223 -0.059 0.000 2.079 39 L HA -0.044 4.295 4.340 -0.001 0.000 0.210 39 L C 1.844 178.561 176.870 -0.255 0.000 1.081 39 L CA 1.917 56.484 54.840 -0.456 0.000 0.752 39 L CB -0.802 41.053 42.059 -0.340 0.000 0.896 39 L HN 0.644 nan 8.230 nan 0.000 0.433 40 N N 0.047 118.682 118.700 -0.109 0.000 2.166 40 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 40 N C 1.845 177.320 175.510 -0.059 0.000 1.019 40 N CA 1.452 54.459 53.050 -0.073 0.000 0.856 40 N CB -0.431 38.035 38.487 -0.035 0.000 0.993 40 N HN 0.538 nan 8.380 nan 0.000 0.426 41 A N 0.783 123.580 122.820 -0.038 0.000 1.902 41 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 41 A C 2.336 179.904 177.584 -0.027 0.000 1.181 41 A CA 1.882 53.910 52.037 -0.016 0.000 0.623 41 A CB -0.806 18.203 19.000 0.014 0.000 0.818 41 A HN 0.308 nan 8.150 nan 0.000 0.443 42 A N -0.168 122.612 122.820 -0.066 0.000 1.902 42 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 42 A C 2.103 179.642 177.584 -0.076 0.000 1.181 42 A CA 1.802 53.794 52.037 -0.074 0.000 0.623 42 A CB -0.408 18.451 19.000 -0.235 0.000 0.818 42 A HN 0.547 nan 8.150 nan 0.000 0.443 43 K N -0.514 119.821 120.400 -0.108 0.000 2.097 43 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 43 K C 2.412 178.992 176.600 -0.033 0.000 1.050 43 K CA 1.292 57.538 56.287 -0.069 0.000 0.938 43 K CB -0.204 32.252 32.500 -0.074 0.000 0.718 43 K HN 0.428 nan 8.250 nan 0.000 0.442 44 S N 0.906 116.588 115.700 -0.030 0.000 2.368 44 S HA -0.141 4.328 4.470 -0.001 0.000 0.224 44 S C 1.783 176.381 174.600 -0.002 0.000 1.029 44 S CA 1.127 59.319 58.200 -0.014 0.000 0.988 44 S CB -0.073 63.120 63.200 -0.012 0.000 0.838 44 S HN 0.193 nan 8.310 nan 0.000 0.462 45 E N 0.952 121.153 120.200 0.002 0.000 2.085 45 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 45 E C 2.073 178.695 176.600 0.037 0.000 0.994 45 E CA 0.910 57.323 56.400 0.022 0.000 0.801 45 E CB -0.655 29.063 29.700 0.029 0.000 0.743 45 E HN 0.468 nan 8.360 nan 0.000 0.453 46 L N 1.921 123.162 121.223 0.030 0.000 2.017 46 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 46 L C 1.553 178.430 176.870 0.011 0.000 1.073 46 L CA 1.949 56.807 54.840 0.031 0.000 0.745 46 L CB -0.590 41.482 42.059 0.021 0.000 0.894 46 L HN -0.092 nan 8.230 nan 0.000 0.432 47 D N -0.183 120.220 120.400 0.004 0.000 2.104 47 D HA -0.257 4.382 4.640 -0.001 0.000 0.194 47 D C 2.146 178.447 176.300 0.001 0.000 0.994 47 D CA 1.719 55.719 54.000 -0.000 0.000 0.830 47 D CB -0.157 40.641 40.800 -0.004 0.000 0.959 47 D HN 0.433 nan 8.370 nan 0.000 0.452 48 K N 0.495 120.899 120.400 0.006 0.000 2.097 48 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 48 K C 1.968 178.573 176.600 0.008 0.000 1.050 48 K CA 1.232 57.523 56.287 0.007 0.000 0.938 48 K CB -0.028 32.479 32.500 0.011 0.000 0.718 48 K HN 0.041 nan 8.250 nan 0.000 0.442 49 A N 1.143 123.970 122.820 0.012 0.000 1.930 49 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 49 A C 1.931 179.499 177.584 -0.026 0.000 1.175 49 A CA 1.167 53.202 52.037 -0.003 0.000 0.627 49 A CB -0.246 18.747 19.000 -0.013 0.000 0.815 49 A HN 0.317 nan 8.150 nan 0.000 0.443 50 I N -1.688 118.869 120.570 -0.022 0.000 3.462 50 I HA 0.135 4.304 4.170 -0.001 0.000 0.290 50 I C 1.708 177.819 176.117 -0.010 0.000 1.236 50 I CA 1.297 62.584 61.300 -0.021 0.000 1.418 50 I CB -1.202 36.787 38.000 -0.018 0.000 1.102 50 I HN 0.510 nan 8.210 nan 0.000 0.441 51 G N 3.029 111.825 108.800 -0.006 0.000 2.149 51 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.235 51 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.235 51 G C 0.318 175.216 174.900 -0.003 0.000 1.018 51 G CA 0.565 45.663 45.100 -0.003 0.000 0.728 51 G HN 0.607 nan 8.290 nan 0.000 0.508 52 R N -2.344 118.154 120.500 -0.003 0.000 2.762 52 R HA 0.527 4.866 4.340 -0.001 0.000 0.271 52 R C -0.793 175.505 176.300 -0.003 0.000 1.038 52 R CA -1.074 55.025 56.100 -0.003 0.000 0.906 52 R CB 0.098 30.396 30.300 -0.002 0.000 1.259 52 R HN -0.044 nan 8.270 nan 0.000 0.457 53 N N 0.461 119.159 118.700 -0.003 0.000 2.549 53 N HA 0.095 4.834 4.740 -0.001 0.000 0.267 53 N C -0.072 175.437 175.510 -0.002 0.000 1.182 53 N CA -0.023 53.025 53.050 -0.003 0.000 1.019 53 N CB 0.243 38.728 38.487 -0.003 0.000 1.380 53 N HN 0.480 nan 8.380 nan 0.000 0.505 54 C N 1.036 120.335 119.300 -0.002 0.000 2.512 54 C HA 0.079 4.538 4.460 -0.001 0.000 0.276 54 C C 1.355 176.345 174.990 0.000 0.000 1.368 54 C CA -0.429 58.590 59.018 0.001 0.000 1.755 54 C CB -1.249 26.493 27.740 0.003 0.000 2.008 54 C HN 0.775 nan 8.230 nan 0.000 0.511 55 N N 0.341 119.038 118.700 -0.004 0.000 2.699 55 N HA -0.134 4.605 4.740 -0.001 0.000 0.256 55 N C 0.737 176.243 175.510 -0.006 0.000 0.993 55 N CA 1.228 54.274 53.050 -0.008 0.000 0.759 55 N CB -1.223 37.261 38.487 -0.005 0.000 0.906 55 N HN 0.873 nan 8.380 nan 0.000 0.541 56 G N -2.038 106.757 108.800 -0.007 0.000 2.168 56 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.257 56 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.257 56 G C -0.101 174.812 174.900 0.021 0.000 0.997 56 G CA 0.459 45.557 45.100 -0.003 0.000 0.708 56 G HN 0.882 nan 8.290 nan 0.000 0.520 57 V N 1.443 121.369 119.914 0.019 0.000 2.638 57 V HA 0.773 4.893 4.120 -0.001 0.000 0.306 57 V C 0.457 176.565 176.094 0.023 0.000 1.052 57 V CA -0.450 61.866 62.300 0.026 0.000 0.885 57 V CB 1.904 33.739 31.823 0.019 0.000 0.999 57 V HN 0.701 nan 8.190 nan 0.000 0.424 58 I N 1.047 121.634 120.570 0.029 0.000 3.206 58 I HA 0.883 5.052 4.170 -0.001 0.000 0.313 58 I C 0.267 176.396 176.117 0.021 0.000 1.103 58 I CA -0.650 60.663 61.300 0.022 0.000 0.985 58 I CB 2.567 40.582 38.000 0.024 0.000 1.240 58 I HN 0.647 nan 8.210 nan 0.000 0.464 59 T N -1.065 113.498 114.554 0.016 0.000 2.874 59 T HA 0.273 4.622 4.350 -0.001 0.000 0.281 59 T C 0.800 175.511 174.700 0.018 0.000 0.994 59 T CA -0.489 61.619 62.100 0.014 0.000 1.015 59 T CB 1.766 70.639 68.868 0.010 0.000 1.028 59 T HN 0.906 nan 8.240 nan 0.000 0.523 60 K N 0.268 120.677 120.400 0.015 0.000 2.063 60 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 60 K C 1.449 178.065 176.600 0.026 0.000 1.048 60 K CA 1.976 58.274 56.287 0.018 0.000 0.928 60 K CB -0.377 32.130 32.500 0.010 0.000 0.713 60 K HN 0.623 nan 8.250 nan 0.000 0.442 61 D N 0.708 121.120 120.400 0.020 0.000 2.123 61 D HA -0.152 4.488 4.640 -0.001 0.000 0.196 61 D C 1.728 178.046 176.300 0.029 0.000 0.992 61 D CA 1.261 55.274 54.000 0.022 0.000 0.833 61 D CB -0.044 40.763 40.800 0.011 0.000 0.954 61 D HN 0.389 nan 8.370 nan 0.000 0.455 62 E N 0.338 120.552 120.200 0.023 0.000 2.047 62 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 62 E C 2.130 178.748 176.600 0.031 0.000 0.987 62 E CA 0.992 57.403 56.400 0.018 0.000 0.799 62 E CB -0.079 29.625 29.700 0.008 0.000 0.752 62 E HN 0.202 nan 8.360 nan 0.000 0.449 63 A N 1.489 124.335 122.820 0.043 0.000 1.908 63 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 63 A C 1.931 179.592 177.584 0.128 0.000 1.181 63 A CA 1.700 53.777 52.037 0.068 0.000 0.627 63 A CB -0.488 18.544 19.000 0.055 0.000 0.818 63 A HN 0.183 nan 8.150 nan 0.000 0.445 64 E N -0.706 119.571 120.200 0.128 0.000 2.150 64 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 64 E C 2.069 178.788 176.600 0.198 0.000 0.985 64 E CA 1.197 57.723 56.400 0.210 0.000 0.814 64 E CB -0.091 29.690 29.700 0.134 0.000 0.752 64 E HN 0.674 nan 8.360 nan 0.000 0.466 65 K N 1.046 121.513 120.400 0.111 0.000 2.025 65 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 65 K C 2.108 178.768 176.600 0.100 0.000 1.049 65 K CA 0.859 57.194 56.287 0.080 0.000 0.933 65 K CB -0.014 32.508 32.500 0.036 0.000 0.714 65 K HN 0.065 nan 8.250 nan 0.000 0.438 66 L N 0.266 121.536 121.223 0.077 0.000 2.079 66 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 66 L C 2.470 179.492 176.870 0.253 0.000 1.081 66 L CA 0.988 55.855 54.840 0.044 0.000 0.752 66 L CB -0.537 41.415 42.059 -0.179 0.000 0.896 66 L HN 0.217 nan 8.230 nan 0.000 0.433 67 F N 1.302 121.349 119.950 0.162 0.000 2.102 67 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 67 F C 2.143 178.133 175.800 0.317 0.000 1.105 67 F CA 1.628 59.797 58.000 0.281 0.000 1.239 67 F CB -0.697 38.457 39.000 0.257 0.000 0.991 67 F HN 0.088 nan 8.300 nan 0.000 0.474 68 N N -0.255 118.589 118.700 0.241 0.000 2.061 68 N HA -0.252 4.487 4.740 -0.001 0.000 0.193 68 N C 1.857 177.445 175.510 0.130 0.000 1.030 68 N CA 1.766 54.915 53.050 0.165 0.000 0.856 68 N CB -0.198 38.343 38.487 0.089 0.000 1.023 68 N HN 0.452 nan 8.380 nan 0.000 0.424 69 Q N 0.203 120.077 119.800 0.124 0.000 2.050 69 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 69 Q C 1.161 177.227 176.000 0.109 0.000 0.980 69 Q CA 1.248 57.109 55.803 0.097 0.000 0.840 69 Q CB 0.011 28.797 28.738 0.081 0.000 0.898 69 Q HN 0.421 nan 8.270 nan 0.000 0.424 70 D N -0.116 120.392 120.400 0.179 0.000 2.117 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 70 D C 2.017 178.423 176.300 0.177 0.000 0.982 70 D CA 0.866 54.975 54.000 0.182 0.000 0.828 70 D CB -0.170 40.798 40.800 0.280 0.000 0.967 70 D HN 0.042 nan 8.370 nan 0.000 0.464 71 V N 1.539 121.527 119.914 0.123 0.000 2.295 71 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 71 V C 2.567 178.638 176.094 -0.037 0.000 1.049 71 V CA 1.799 64.062 62.300 -0.061 0.000 1.024 71 V CB -0.881 30.613 31.823 -0.548 0.000 0.648 71 V HN 0.178 nan 8.190 nan 0.000 0.447 72 A N 0.150 122.974 122.820 0.006 0.000 1.883 72 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 72 A C 2.407 179.991 177.584 -0.002 0.000 1.186 72 A CA 2.408 54.454 52.037 0.016 0.000 0.624 72 A CB -0.875 18.150 19.000 0.041 0.000 0.822 72 A HN 0.603 nan 8.150 nan 0.000 0.444 73 A N -0.508 122.319 122.820 0.012 0.000 1.969 73 A HA 0.235 4.554 4.320 -0.001 0.000 0.218 73 A C 2.454 180.025 177.584 -0.021 0.000 1.169 73 A CA 1.865 53.899 52.037 -0.004 0.000 0.635 73 A CB -0.859 18.145 19.000 0.006 0.000 0.810 73 A HN 1.026 nan 8.150 nan 0.000 0.445 74 A N -0.435 122.383 122.820 -0.005 0.000 1.873 74 A HA 0.010 4.329 4.320 -0.001 0.000 0.215 74 A C 2.216 179.762 177.584 -0.064 0.000 1.186 74 A CA 1.744 53.774 52.037 -0.011 0.000 0.616 74 A CB -0.928 18.110 19.000 0.063 0.000 0.823 74 A HN 0.362 nan 8.150 nan 0.000 0.442 75 V N -0.051 119.813 119.914 -0.083 0.000 2.295 75 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 75 V C 2.678 178.653 176.094 -0.198 0.000 1.049 75 V CA 2.417 64.611 62.300 -0.177 0.000 1.024 75 V CB -0.803 30.949 31.823 -0.119 0.000 0.648 75 V HN 0.607 nan 8.190 nan 0.000 0.447 76 R N 0.890 121.322 120.500 -0.112 0.000 2.081 76 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 76 R C 2.234 178.477 176.300 -0.095 0.000 1.131 76 R CA 1.797 57.842 56.100 -0.092 0.000 0.960 76 R CB -1.162 29.108 30.300 -0.050 0.000 0.856 76 R HN 0.493 nan 8.270 nan 0.000 0.436 77 G N 0.075 108.825 108.800 -0.083 0.000 2.402 77 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 77 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 77 G C 1.511 176.359 174.900 -0.087 0.000 1.162 77 G CA 0.815 45.873 45.100 -0.070 0.000 0.777 77 G HN 0.321 nan 8.290 nan 0.000 0.539 78 I N 0.488 120.982 120.570 -0.128 0.000 2.194 78 I HA -0.177 3.992 4.170 -0.001 0.000 0.246 78 I C 2.524 178.547 176.117 -0.156 0.000 1.093 78 I CA 0.924 62.134 61.300 -0.151 0.000 1.355 78 I CB -0.114 37.736 38.000 -0.250 0.000 1.046 78 I HN 0.117 nan 8.210 nan 0.000 0.413 79 L N -0.147 120.954 121.223 -0.202 0.000 2.465 79 L HA -0.086 4.253 4.340 -0.001 0.000 0.224 79 L C 2.116 178.944 176.870 -0.070 0.000 1.145 79 L CA 0.785 55.540 54.840 -0.143 0.000 0.834 79 L CB -0.359 41.605 42.059 -0.158 0.000 0.944 79 L HN 0.166 nan 8.230 nan 0.000 0.451 80 R N -0.664 119.799 120.500 -0.062 0.000 2.334 80 R HA 0.085 4.424 4.340 -0.001 0.000 0.216 80 R C 0.501 176.785 176.300 -0.027 0.000 0.905 80 R CA -0.157 55.921 56.100 -0.037 0.000 1.064 80 R CB 0.111 30.390 30.300 -0.035 0.000 1.046 80 R HN 0.150 nan 8.270 nan 0.000 0.508 81 N N 0.512 119.195 118.700 -0.030 0.000 2.425 81 N HA 0.126 4.866 4.740 -0.001 0.000 0.268 81 N C 0.354 175.862 175.510 -0.004 0.000 0.991 81 N CA 0.025 53.064 53.050 -0.017 0.000 0.931 81 N CB 1.783 40.258 38.487 -0.020 0.000 1.130 81 N HN 0.029 nan 8.380 nan 0.000 0.493 82 A N 4.510 127.330 122.820 0.000 0.000 2.019 82 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 82 A C 1.896 179.488 177.584 0.013 0.000 1.164 82 A CA 1.262 53.303 52.037 0.006 0.000 0.644 82 A CB -0.031 18.972 19.000 0.005 0.000 0.805 82 A HN 0.777 nan 8.150 nan 0.000 0.449 83 K N -0.693 119.715 120.400 0.014 0.000 2.137 83 K HA 0.173 4.492 4.320 -0.001 0.000 0.202 83 K C 1.630 178.249 176.600 0.030 0.000 1.052 83 K CA 0.938 57.237 56.287 0.021 0.000 0.961 83 K CB -0.156 32.357 32.500 0.021 0.000 0.741 83 K HN 0.440 nan 8.250 nan 0.000 0.452 84 L N 0.843 122.083 121.223 0.028 0.000 2.249 84 L HA 0.010 4.349 4.340 -0.001 0.000 0.207 84 L C 2.488 179.403 176.870 0.075 0.000 1.090 84 L CA 0.557 55.425 54.840 0.046 0.000 0.802 84 L CB -0.238 41.836 42.059 0.025 0.000 0.947 84 L HN 0.099 nan 8.230 nan 0.000 0.453 85 K N 0.994 121.422 120.400 0.048 0.000 2.009 85 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 85 K C -0.518 176.150 176.600 0.115 0.000 1.049 85 K CA 1.719 58.045 56.287 0.066 0.000 0.929 85 K CB -0.806 31.710 32.500 0.027 0.000 0.714 85 K HN 0.165 nan 8.250 nan 0.000 0.440 86 P HA -0.115 nan 4.420 nan 0.000 0.217 86 P C 1.584 178.938 177.300 0.090 0.000 1.150 86 P CA 1.083 64.228 63.100 0.074 0.000 0.832 86 P CB -0.052 31.674 31.700 0.044 0.000 0.787 87 V N -0.726 119.246 119.914 0.097 0.000 2.307 87 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 87 V C 2.613 178.794 176.094 0.146 0.000 1.045 87 V CA 1.746 64.107 62.300 0.101 0.000 1.024 87 V CB -1.654 30.220 31.823 0.085 0.000 0.651 87 V HN -0.032 nan 8.190 nan 0.000 0.449 88 Y N 1.559 121.893 120.300 0.056 0.000 2.081 88 Y HA -0.308 4.240 4.550 -0.003 0.000 0.280 88 Y C 2.439 178.371 175.900 0.054 0.000 1.163 88 Y CA 2.297 60.432 58.100 0.058 0.000 1.135 88 Y CB -0.333 38.150 38.460 0.039 0.000 0.970 88 Y HN 0.291 nan 8.280 nan 0.000 0.498 89 D N -0.826 119.698 120.400 0.207 0.000 2.219 89 D HA -0.147 4.492 4.640 -0.001 0.000 0.205 89 D C 2.384 178.701 176.300 0.028 0.000 0.970 89 D CA 1.497 55.563 54.000 0.109 0.000 0.851 89 D CB -0.380 40.503 40.800 0.138 0.000 0.943 89 D HN 0.507 nan 8.370 nan 0.000 0.488 90 S N -0.445 115.281 115.700 0.042 0.000 2.489 90 S HA -0.016 4.453 4.470 -0.001 0.000 0.228 90 S C 1.044 175.675 174.600 0.051 0.000 0.995 90 S CA -0.013 58.212 58.200 0.042 0.000 0.934 90 S CB -0.150 63.080 63.200 0.050 0.000 0.771 90 S HN 0.093 nan 8.310 nan 0.000 0.522 91 L N 2.815 124.047 121.223 0.014 0.000 2.375 91 L HA 0.383 4.723 4.340 -0.001 0.000 0.271 91 L C 0.161 176.985 176.870 -0.077 0.000 1.107 91 L CA -0.891 53.962 54.840 0.023 0.000 0.806 91 L CB 0.761 42.821 42.059 0.002 0.000 1.146 91 L HN 0.356 nan 8.230 nan 0.000 0.447 92 D N 1.244 121.612 120.400 -0.054 0.000 2.362 92 D HA 0.111 4.750 4.640 -0.001 0.000 0.238 92 D C 0.958 177.161 176.300 -0.161 0.000 1.212 92 D CA 0.078 54.020 54.000 -0.097 0.000 0.902 92 D CB 0.931 41.675 40.800 -0.093 0.000 1.180 92 D HN 0.566 nan 8.370 nan 0.000 0.445 93 A N 0.929 123.671 122.820 -0.131 0.000 2.019 93 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 93 A C 2.101 179.599 177.584 -0.143 0.000 1.164 93 A CA 1.248 53.212 52.037 -0.121 0.000 0.644 93 A CB -0.818 18.159 19.000 -0.039 0.000 0.805 93 A HN 0.458 nan 8.150 nan 0.000 0.449 94 V N -0.080 119.703 119.914 -0.218 0.000 2.270 94 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 94 V C 2.563 178.363 176.094 -0.491 0.000 1.043 94 V CA 2.100 64.136 62.300 -0.440 0.000 1.014 94 V CB -0.796 30.650 31.823 -0.628 0.000 0.645 94 V HN 0.524 nan 8.190 nan 0.000 0.447 95 R N -0.098 120.171 120.500 -0.385 0.000 2.120 95 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 95 R C 2.270 178.431 176.300 -0.232 0.000 1.123 95 R CA 1.392 57.300 56.100 -0.320 0.000 0.975 95 R CB -0.302 29.886 30.300 -0.188 0.000 0.866 95 R HN 0.626 nan 8.270 nan 0.000 0.446 96 E N 0.156 120.226 120.200 -0.217 0.000 2.097 96 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 96 E C 2.098 178.644 176.600 -0.089 0.000 1.000 96 E CA 1.502 57.781 56.400 -0.202 0.000 0.804 96 E CB -0.166 29.257 29.700 -0.461 0.000 0.740 96 E HN 0.365 nan 8.360 nan 0.000 0.454 97 C N 0.643 119.858 119.300 -0.142 0.000 2.413 97 C HA -0.167 4.292 4.460 -0.001 0.000 0.276 97 C C 2.903 177.777 174.990 -0.193 0.000 1.248 97 C CA 0.836 59.797 59.018 -0.096 0.000 1.742 97 C CB -1.084 26.671 27.740 0.024 0.000 2.017 97 C HN 0.532 nan 8.230 nan 0.000 0.481 98 A N -0.015 122.546 122.820 -0.431 0.000 1.902 98 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 98 A C 2.049 179.376 177.584 -0.429 0.000 1.181 98 A CA 1.733 53.364 52.037 -0.676 0.000 0.623 98 A CB -0.616 17.437 19.000 -1.578 0.000 0.818 98 A HN 0.504 nan 8.150 nan 0.000 0.443 99 L N -0.062 121.062 121.223 -0.166 0.000 2.056 99 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 99 L C 2.247 179.163 176.870 0.076 0.000 1.078 99 L CA 1.665 56.602 54.840 0.162 0.000 0.749 99 L CB -0.405 41.839 42.059 0.308 0.000 0.901 99 L HN 0.443 nan 8.230 nan 0.000 0.433 100 I N -0.306 120.304 120.570 0.067 0.000 2.208 100 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 100 I C 2.397 178.542 176.117 0.046 0.000 1.097 100 I CA 1.449 62.782 61.300 0.054 0.000 1.363 100 I CB -0.675 37.345 38.000 0.033 0.000 1.051 100 I HN 0.442 nan 8.210 nan 0.000 0.413 101 N N 1.396 120.095 118.700 -0.002 0.000 2.069 101 N HA -0.205 4.534 4.740 -0.001 0.000 0.191 101 N C 1.965 177.531 175.510 0.093 0.000 1.031 101 N CA 1.839 54.908 53.050 0.032 0.000 0.852 101 N CB -0.123 38.369 38.487 0.009 0.000 1.018 101 N HN 0.289 nan 8.380 nan 0.000 0.423 102 M N 0.008 119.606 119.600 -0.003 0.000 2.108 102 M HA -0.148 4.331 4.480 -0.001 0.000 0.261 102 M C 2.248 178.487 176.300 -0.102 0.000 1.066 102 M CA 1.188 56.392 55.300 -0.159 0.000 1.107 102 M CB -0.252 32.129 32.600 -0.366 0.000 1.356 102 M HN -0.041 nan 8.290 nan 0.000 0.406 103 V N -0.144 119.753 119.914 -0.029 0.000 2.343 103 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 103 V C 2.099 178.229 176.094 0.059 0.000 1.051 103 V CA 1.870 64.165 62.300 -0.008 0.000 1.036 103 V CB -0.774 31.050 31.823 0.002 0.000 0.654 103 V HN 0.375 nan 8.190 nan 0.000 0.451 104 F N 0.523 120.460 119.950 -0.023 0.000 2.126 104 F HA -0.285 4.241 4.527 -0.002 0.000 0.299 104 F C 2.614 178.433 175.800 0.032 0.000 1.096 104 F CA 2.447 60.458 58.000 0.018 0.000 1.255 104 F CB -0.053 38.975 39.000 0.047 0.000 0.997 104 F HN 0.133 nan 8.300 nan 0.000 0.479 105 Q N -0.038 119.929 119.800 0.279 0.000 2.096 105 Q HA -0.159 4.181 4.340 -0.001 0.000 0.197 105 Q C 1.989 178.043 176.000 0.090 0.000 0.964 105 Q CA 1.794 57.728 55.803 0.219 0.000 0.838 105 Q CB -0.026 28.873 28.738 0.268 0.000 0.906 105 Q HN 0.637 nan 8.270 nan 0.000 0.444 106 M N -2.748 116.860 119.600 0.013 0.000 2.292 106 M HA 0.399 4.879 4.480 -0.001 0.000 0.286 106 M C 0.394 176.682 176.300 -0.021 0.000 1.002 106 M CA 0.618 55.919 55.300 0.000 0.000 1.029 106 M CB 1.590 34.166 32.600 -0.040 0.000 1.537 106 M HN 0.096 nan 8.290 nan 0.000 0.543 107 G N 1.747 110.520 108.800 -0.044 0.000 2.699 107 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.686 107 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.686 107 G C -0.255 174.619 174.900 -0.043 0.000 1.301 107 G CA -0.004 45.066 45.100 -0.050 0.000 0.816 107 G HN 0.476 nan 8.290 nan 0.000 0.595 108 E N -0.614 119.562 120.200 -0.039 0.000 2.038 108 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 108 E C 2.738 179.329 176.600 -0.014 0.000 1.000 108 E CA 2.080 58.461 56.400 -0.030 0.000 0.803 108 E CB -0.122 29.560 29.700 -0.030 0.000 0.750 108 E HN 0.612 nan 8.360 nan 0.000 0.448 109 T N -0.362 114.188 114.554 -0.007 0.000 2.746 109 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 109 T C 1.731 176.452 174.700 0.036 0.000 1.039 109 T CA 1.131 63.237 62.100 0.011 0.000 1.142 109 T CB -0.568 68.303 68.868 0.006 0.000 0.866 109 T HN 0.370 nan 8.240 nan 0.000 0.444 110 G N 1.127 109.948 108.800 0.036 0.000 2.421 110 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 110 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 110 G C 1.699 176.679 174.900 0.134 0.000 1.171 110 G CA 0.959 46.113 45.100 0.090 0.000 0.775 110 G HN 0.448 nan 8.290 nan 0.000 0.543 111 V N 1.617 121.527 119.914 -0.006 0.000 2.358 111 V HA -0.096 4.023 4.120 -0.001 0.000 0.246 111 V C 3.295 179.416 176.094 0.044 0.000 1.047 111 V CA 1.825 64.061 62.300 -0.107 0.000 1.035 111 V CB -0.903 30.802 31.823 -0.197 0.000 0.658 111 V HN 0.457 nan 8.190 nan 0.000 0.452 112 A N 0.683 123.531 122.820 0.047 0.000 2.125 112 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 112 A C 2.262 179.905 177.584 0.098 0.000 1.156 112 A CA 1.617 53.689 52.037 0.058 0.000 0.671 112 A CB -0.899 18.120 19.000 0.032 0.000 0.794 112 A HN 0.562 nan 8.150 nan 0.000 0.459 113 G N -1.859 107.029 108.800 0.147 0.000 2.650 113 G HA2 0.092 4.052 3.960 -0.001 0.000 0.214 113 G HA3 0.092 4.052 3.960 -0.001 0.000 0.214 113 G C 0.357 175.341 174.900 0.140 0.000 1.136 113 G CA -0.048 45.125 45.100 0.122 0.000 0.789 113 G HN 0.368 nan 8.290 nan 0.000 0.536 114 F N 2.380 122.316 119.950 -0.023 0.000 2.705 114 F HA 0.216 4.741 4.527 -0.003 0.000 0.355 114 F C 1.978 177.763 175.800 -0.026 0.000 1.172 114 F CA -0.336 57.651 58.000 -0.022 0.000 1.332 114 F CB -0.525 38.450 39.000 -0.041 0.000 1.621 114 F HN -0.073 nan 8.300 nan 0.000 0.605 115 T N -0.651 113.952 114.554 0.082 0.000 2.684 115 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 115 T C 2.036 176.754 174.700 0.031 0.000 1.036 115 T CA 1.646 63.773 62.100 0.045 0.000 1.148 115 T CB -0.044 68.833 68.868 0.015 0.000 0.863 115 T HN 0.346 nan 8.240 nan 0.000 0.436 116 N N 0.992 119.702 118.700 0.018 0.000 2.142 116 N HA 0.002 4.741 4.740 -0.001 0.000 0.186 116 N C 2.215 177.734 175.510 0.015 0.000 1.023 116 N CA 0.919 53.972 53.050 0.005 0.000 0.852 116 N CB -0.496 37.985 38.487 -0.010 0.000 0.998 116 N HN 0.264 nan 8.380 nan 0.000 0.424 117 S N 1.445 117.179 115.700 0.057 0.000 2.368 117 S HA 0.032 4.501 4.470 -0.001 0.000 0.225 117 S C 2.170 176.762 174.600 -0.014 0.000 1.030 117 S CA 0.590 58.820 58.200 0.050 0.000 0.999 117 S CB -0.264 63.030 63.200 0.156 0.000 0.844 117 S HN 0.228 nan 8.310 nan 0.000 0.459 118 L N 1.082 122.312 121.223 0.011 0.000 2.042 118 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 118 L C 2.737 179.591 176.870 -0.027 0.000 1.076 118 L CA 1.422 56.251 54.840 -0.017 0.000 0.749 118 L CB -0.459 41.611 42.059 0.018 0.000 0.893 118 L HN 0.274 nan 8.230 nan 0.000 0.432 119 R N 0.329 120.817 120.500 -0.021 0.000 2.073 119 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 119 R C 2.341 178.600 176.300 -0.069 0.000 1.134 119 R CA 1.625 57.703 56.100 -0.037 0.000 0.952 119 R CB -0.178 30.105 30.300 -0.029 0.000 0.850 119 R HN 0.266 nan 8.270 nan 0.000 0.433 120 M N 0.486 120.043 119.600 -0.071 0.000 2.117 120 M HA -0.177 4.302 4.480 -0.001 0.000 0.262 120 M C 2.259 178.461 176.300 -0.165 0.000 1.065 120 M CA 1.570 56.806 55.300 -0.107 0.000 1.114 120 M CB -0.233 32.324 32.600 -0.071 0.000 1.361 120 M HN 0.199 nan 8.290 nan 0.000 0.408 121 L N -0.347 120.808 121.223 -0.114 0.000 2.017 121 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 121 L C 2.690 179.488 176.870 -0.119 0.000 1.073 121 L CA 1.209 56.006 54.840 -0.072 0.000 0.745 121 L CB -0.693 41.336 42.059 -0.050 0.000 0.894 121 L HN 0.286 nan 8.230 nan 0.000 0.432 122 Q N 0.538 120.288 119.800 -0.083 0.000 2.077 122 Q HA -0.276 4.063 4.340 -0.001 0.000 0.206 122 Q C 2.063 177.978 176.000 -0.140 0.000 0.989 122 Q CA 1.877 57.639 55.803 -0.069 0.000 0.853 122 Q CB -0.184 28.527 28.738 -0.044 0.000 0.907 122 Q HN 0.485 nan 8.270 nan 0.000 0.418 123 Q N -0.189 119.494 119.800 -0.195 0.000 2.444 123 Q HA 0.032 4.371 4.340 -0.001 0.000 0.206 123 Q C -0.427 175.331 176.000 -0.403 0.000 0.948 123 Q CA 0.306 55.971 55.803 -0.231 0.000 0.946 123 Q CB 0.262 28.890 28.738 -0.183 0.000 1.027 123 Q HN 0.290 nan 8.270 nan 0.000 0.513 124 K N 0.657 120.646 120.400 -0.685 0.000 3.077 124 K HA -0.214 4.105 4.320 -0.001 0.000 0.264 124 K C -0.719 175.096 176.600 -1.308 0.000 1.008 124 K CA 0.509 55.891 56.287 -1.508 0.000 0.740 124 K CB -1.280 30.630 32.500 -0.984 0.000 1.273 124 K HN 0.256 nan 8.250 nan 0.000 0.477 125 R N 0.286 120.326 120.500 -0.767 0.000 3.235 125 R HA 0.081 4.420 4.340 -0.001 0.000 0.232 125 R C 0.602 176.764 176.300 -0.230 0.000 1.475 125 R CA -0.252 55.600 56.100 -0.412 0.000 1.405 125 R CB -0.119 30.046 30.300 -0.226 0.000 1.266 125 R HN 0.329 nan 8.270 nan 0.000 0.650 126 W N 0.481 121.779 121.300 -0.004 0.000 2.381 126 W HA -0.116 4.544 4.660 0.000 0.000 0.301 126 W C 1.243 177.770 176.519 0.013 0.000 1.205 126 W CA 0.297 57.646 57.345 0.007 0.000 1.285 126 W CB 0.104 29.577 29.460 0.021 0.000 1.133 126 W HN 0.374 nan 8.180 nan 0.000 0.521 127 D N 0.243 120.779 120.400 0.227 0.000 2.144 127 D HA -0.142 4.497 4.640 -0.001 0.000 0.200 127 D C 1.784 178.135 176.300 0.086 0.000 0.978 127 D CA 1.325 55.408 54.000 0.138 0.000 0.833 127 D CB -0.423 40.435 40.800 0.096 0.000 0.961 127 D HN 0.252 nan 8.370 nan 0.000 0.470 128 E N 0.514 120.742 120.200 0.048 0.000 2.077 128 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 128 E C 2.099 178.717 176.600 0.029 0.000 0.989 128 E CA 1.021 57.432 56.400 0.018 0.000 0.800 128 E CB -0.083 29.607 29.700 -0.017 0.000 0.746 128 E HN 0.212 nan 8.360 nan 0.000 0.452 129 A N 1.612 124.458 122.820 0.043 0.000 1.902 129 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 129 A C 2.422 180.054 177.584 0.080 0.000 1.181 129 A CA 1.792 53.855 52.037 0.043 0.000 0.623 129 A CB -0.720 18.305 19.000 0.042 0.000 0.818 129 A HN 0.299 nan 8.150 nan 0.000 0.443 130 A N -0.621 122.272 122.820 0.121 0.000 1.908 130 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 130 A C 2.243 179.877 177.584 0.084 0.000 1.181 130 A CA 1.842 53.962 52.037 0.139 0.000 0.627 130 A CB -0.993 18.095 19.000 0.147 0.000 0.818 130 A HN 0.405 nan 8.150 nan 0.000 0.445 131 V N 1.109 121.052 119.914 0.049 0.000 2.332 131 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 131 V C 2.508 178.603 176.094 0.002 0.000 1.055 131 V CA 2.218 64.521 62.300 0.004 0.000 1.038 131 V CB -0.886 30.938 31.823 0.001 0.000 0.651 131 V HN 0.752 nan 8.190 nan 0.000 0.450 132 N N -0.010 118.710 118.700 0.034 0.000 2.216 132 N HA -0.096 4.643 4.740 -0.001 0.000 0.183 132 N C 1.892 177.469 175.510 0.112 0.000 1.017 132 N CA 1.164 54.240 53.050 0.044 0.000 0.861 132 N CB -0.023 38.487 38.487 0.039 0.000 0.986 132 N HN 0.425 nan 8.380 nan 0.000 0.428 133 L N 0.862 122.199 121.223 0.190 0.000 2.131 133 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 133 L C 2.453 179.562 176.870 0.398 0.000 1.092 133 L CA 1.207 56.288 54.840 0.401 0.000 0.759 133 L CB -0.337 41.979 42.059 0.430 0.000 0.903 133 L HN 0.167 nan 8.230 nan 0.000 0.435 134 A N -0.540 122.330 122.820 0.085 0.000 2.119 134 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 134 A C 1.263 178.726 177.584 -0.201 0.000 1.153 134 A CA 0.650 52.511 52.037 -0.294 0.000 0.692 134 A CB -0.254 18.290 19.000 -0.761 0.000 0.799 134 A HN 0.262 nan 8.150 nan 0.000 0.458 135 K N 1.852 122.230 120.400 -0.037 0.000 2.307 135 K HA 0.249 4.568 4.320 -0.001 0.000 0.240 135 K C -0.620 176.002 176.600 0.038 0.000 1.214 135 K CA 0.240 56.515 56.287 -0.020 0.000 1.149 135 K CB -0.160 32.321 32.500 -0.033 0.000 1.668 135 K HN 0.485 nan 8.250 nan 0.000 0.314 136 S N -1.042 114.734 115.700 0.126 0.000 2.547 136 S HA 0.263 4.732 4.470 -0.001 0.000 0.270 136 S C 0.527 175.271 174.600 0.241 0.000 1.150 136 S CA -1.187 57.124 58.200 0.185 0.000 0.850 136 S CB 1.943 65.386 63.200 0.406 0.000 1.118 136 S HN 0.507 nan 8.310 nan 0.000 0.461 137 R N 0.114 120.737 120.500 0.205 0.000 2.091 137 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 137 R C 1.848 178.330 176.300 0.303 0.000 1.136 137 R CA 2.252 58.477 56.100 0.208 0.000 0.959 137 R CB -0.528 29.873 30.300 0.168 0.000 0.856 137 R HN 0.791 nan 8.270 nan 0.000 0.437 138 W N 0.713 122.146 121.300 0.222 0.000 2.301 138 W HA -0.342 4.318 4.660 -0.000 0.000 0.325 138 W C 1.948 178.591 176.519 0.207 0.000 1.250 138 W CA 2.137 59.625 57.345 0.238 0.000 1.261 138 W CB -1.154 28.517 29.460 0.351 0.000 1.157 138 W HN 0.235 nan 8.180 nan 0.000 0.473 139 Y N 1.545 121.795 120.300 -0.084 0.000 2.145 139 Y HA -0.262 4.287 4.550 -0.001 0.000 0.286 139 Y C 2.546 178.353 175.900 -0.157 0.000 1.145 139 Y CA 2.650 60.556 58.100 -0.324 0.000 1.148 139 Y CB -0.973 37.396 38.460 -0.151 0.000 0.981 139 Y HN -0.021 nan 8.280 nan 0.000 0.507 140 N N -0.170 118.620 118.700 0.150 0.000 2.120 140 N HA -0.186 4.553 4.740 -0.001 0.000 0.188 140 N C 1.557 177.043 175.510 -0.041 0.000 1.024 140 N CA 1.534 54.626 53.050 0.071 0.000 0.852 140 N CB -0.161 38.396 38.487 0.116 0.000 1.003 140 N HN 0.521 nan 8.380 nan 0.000 0.424 141 Q N -0.239 119.551 119.800 -0.017 0.000 2.212 141 Q HA 0.013 4.352 4.340 -0.001 0.000 0.199 141 Q C 0.662 176.616 176.000 -0.078 0.000 0.950 141 Q CA 0.847 56.637 55.803 -0.021 0.000 0.863 141 Q CB 0.048 28.810 28.738 0.041 0.000 0.944 141 Q HN 0.417 nan 8.270 nan 0.000 0.465 142 T N -1.913 112.543 114.554 -0.164 0.000 3.410 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.328 142 T C -2.333 172.113 174.700 -0.424 0.000 1.567 142 T CA -1.529 60.446 62.100 -0.209 0.000 1.626 142 T CB 1.493 70.302 68.868 -0.099 0.000 0.939 142 T HN -0.101 nan 8.240 nan 0.000 0.656 143 P HA -0.040 nan 4.420 nan 0.000 0.218 143 P C 1.075 178.023 177.300 -0.587 0.000 1.152 143 P CA 0.859 63.460 63.100 -0.832 0.000 0.826 143 P CB 0.188 31.474 31.700 -0.690 0.000 0.790 144 N N -0.170 118.329 118.700 -0.335 0.000 2.188 144 N HA -0.102 4.637 4.740 -0.001 0.000 0.184 144 N C 2.201 177.589 175.510 -0.202 0.000 1.018 144 N CA 0.393 53.306 53.050 -0.228 0.000 0.858 144 N CB -0.255 38.140 38.487 -0.153 0.000 0.989 144 N HN 0.067 nan 8.380 nan 0.000 0.426 145 R N 1.266 121.656 120.500 -0.182 0.000 2.075 145 R HA -0.028 4.311 4.340 -0.001 0.000 0.232 145 R C 2.168 178.397 176.300 -0.119 0.000 1.126 145 R CA 1.277 57.323 56.100 -0.091 0.000 0.963 145 R CB -0.181 30.121 30.300 0.003 0.000 0.858 145 R HN 0.136 nan 8.270 nan 0.000 0.435 146 A N 1.348 123.937 122.820 -0.384 0.000 1.908 146 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 146 A C 2.006 179.460 177.584 -0.217 0.000 1.181 146 A CA 1.667 53.320 52.037 -0.640 0.000 0.627 146 A CB -0.359 17.796 19.000 -1.408 0.000 0.818 146 A HN 0.363 nan 8.150 nan 0.000 0.445 147 K N -0.573 119.720 120.400 -0.179 0.000 2.063 147 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 147 K C 2.331 178.931 176.600 0.001 0.000 1.048 147 K CA 1.695 57.977 56.287 -0.009 0.000 0.928 147 K CB -0.205 32.272 32.500 -0.038 0.000 0.713 147 K HN 0.431 nan 8.250 nan 0.000 0.442 148 R N 0.320 120.780 120.500 -0.067 0.000 2.073 148 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 148 R C 2.333 178.696 176.300 0.105 0.000 1.134 148 R CA 1.411 57.443 56.100 -0.113 0.000 0.952 148 R CB -0.537 29.506 30.300 -0.429 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.554 121.592 119.914 0.207 0.000 2.295 149 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 149 V C 2.298 178.535 176.094 0.239 0.000 1.049 149 V CA 1.764 64.219 62.300 0.259 0.000 1.024 149 V CB -0.409 31.677 31.823 0.439 0.000 0.648 149 V HN 0.274 nan 8.190 nan 0.000 0.447 150 I N -0.092 120.684 120.570 0.343 0.000 2.226 150 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 150 I C 2.536 178.798 176.117 0.242 0.000 1.100 150 I CA 1.807 63.342 61.300 0.391 0.000 1.374 150 I CB -0.668 37.530 38.000 0.330 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 T N 0.117 114.753 114.554 0.137 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 151 T C 1.889 176.597 174.700 0.013 0.000 1.044 151 T CA 1.979 64.120 62.100 0.069 0.000 1.139 151 T CB -0.295 68.594 68.868 0.034 0.000 0.867 151 T HN 0.403 nan 8.240 nan 0.000 0.454 152 T N 1.643 116.191 114.554 -0.010 0.000 2.708 152 T HA -0.029 4.321 4.350 -0.001 0.000 0.266 152 T C 1.571 176.132 174.700 -0.232 0.000 1.037 152 T CA 0.987 62.974 62.100 -0.189 0.000 1.146 152 T CB -0.497 68.223 68.868 -0.247 0.000 0.865 152 T HN 0.267 nan 8.240 nan 0.000 0.435 153 F N 1.378 121.262 119.950 -0.111 0.000 2.126 153 F HA 0.016 4.543 4.527 -0.001 0.000 0.299 153 F C 2.603 178.263 175.800 -0.232 0.000 1.096 153 F CA 0.826 58.740 58.000 -0.144 0.000 1.255 153 F CB -0.464 38.559 39.000 0.038 0.000 0.997 153 F HN -0.005 nan 8.300 nan 0.000 0.479 154 R N -0.072 120.487 120.500 0.099 0.000 2.092 154 R HA -0.132 4.207 4.340 -0.001 0.000 0.231 154 R C 2.052 178.248 176.300 -0.173 0.000 1.119 154 R CA 1.991 58.125 56.100 0.057 0.000 0.970 154 R CB -0.318 30.046 30.300 0.107 0.000 0.864 154 R HN 0.431 nan 8.270 nan 0.000 0.440 155 T N -4.638 109.791 114.554 -0.208 0.000 3.015 155 T HA 0.196 4.545 4.350 -0.001 0.000 0.250 155 T C 1.263 175.758 174.700 -0.342 0.000 1.057 155 T CA 0.480 62.445 62.100 -0.225 0.000 1.066 155 T CB 0.622 69.416 68.868 -0.122 0.000 0.959 155 T HN 0.352 nan 8.240 nan 0.000 0.488 156 G N 2.059 110.598 108.800 -0.436 0.000 2.225 156 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.267 156 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.267 156 G C 0.209 174.872 174.900 -0.394 0.000 1.024 156 G CA 0.824 45.652 45.100 -0.454 0.000 0.784 156 G HN 1.291 nan 8.290 nan 0.000 0.507 157 T N -4.642 109.693 114.554 -0.364 0.000 2.916 157 T HA 0.578 4.927 4.350 -0.001 0.000 0.292 157 T C 0.340 174.849 174.700 -0.319 0.000 1.064 157 T CA -0.652 61.280 62.100 -0.280 0.000 1.011 157 T CB 1.388 70.200 68.868 -0.094 0.000 1.152 157 T HN 0.300 nan 8.240 nan 0.000 0.510 158 W N 0.413 121.715 121.300 0.003 0.000 3.400 158 W HA 0.253 4.913 4.660 -0.001 0.000 0.347 158 W C 0.786 177.359 176.519 0.091 0.000 1.218 158 W CA -0.587 56.795 57.345 0.061 0.000 1.837 158 W CB 0.047 29.527 29.460 0.033 0.000 1.067 158 W HN 0.742 nan 8.180 nan 0.000 0.701 159 D N 0.795 121.320 120.400 0.208 0.000 2.182 159 D HA -0.193 4.447 4.640 -0.001 0.000 0.201 159 D C 2.196 178.559 176.300 0.106 0.000 0.986 159 D CA 1.583 55.659 54.000 0.127 0.000 0.847 159 D CB -0.369 40.465 40.800 0.058 0.000 0.942 159 D HN 0.187 nan 8.370 nan 0.000 0.467 160 A N -1.077 121.804 122.820 0.102 0.000 2.206 160 A HA -0.041 4.278 4.320 -0.001 0.000 0.211 160 A C 1.123 178.582 177.584 -0.208 0.000 1.158 160 A CA 0.527 52.524 52.037 -0.068 0.000 0.761 160 A CB -0.312 18.603 19.000 -0.143 0.000 0.801 160 A HN 0.265 nan 8.150 nan 0.000 0.473 161 Y N -0.727 119.653 120.300 0.134 0.000 2.430 161 Y HA 0.295 4.844 4.550 -0.002 0.000 0.254 161 Y C 1.464 177.394 175.900 0.049 0.000 1.088 161 Y CA 0.557 58.717 58.100 0.100 0.000 1.267 161 Y CB 0.322 38.870 38.460 0.147 0.000 1.204 161 Y HN 0.194 nan 8.280 nan 0.000 0.515 162 K N 1.057 121.574 120.400 0.195 0.000 2.237 162 K HA 0.405 4.724 4.320 -0.001 0.000 0.270 162 K C 0.451 177.086 176.600 0.058 0.000 1.015 162 K CA 0.102 56.453 56.287 0.107 0.000 0.949 162 K CB -1.180 31.387 32.500 0.112 0.000 0.976 162 K HN 0.471 nan 8.250 nan 0.000 0.472 163 N N -0.244 118.476 118.700 0.033 0.000 2.192 163 N HA 0.334 5.073 4.740 -0.001 0.000 0.265 163 N C 0.572 176.091 175.510 0.016 0.000 1.251 163 N CA 1.023 54.084 53.050 0.018 0.000 1.107 163 N CB -1.663 nan 38.487 nan 0.000 1.396 163 N HN 1.429 nan 8.380 nan 0.000 0.501 164 L N 0.000 121.241 121.223 0.030 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.853 54.840 0.022 0.000 0.813 164 L CB 0.000 nan 42.059 nan 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502