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 2dri_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDTIALVVST LNNPFFVSLK DGAQKEADKL GYNLVVLDSQ NNPAKELANV DATA SEQUENCE QDLTVRGTKI LLINPTDSDA VGNAVKMANQ ANIPVITLDR QATKGEVVSH DATA SEQUENCE IASDNVLGGK IAGDYIAKKA GEGAKVIELQ GIAGTSAARE RGEGFQQAVA DATA SEQUENCE AHKFNVLASQ PADFDRIKGL NVMQNLLTAH PDVQAVFAQN DEMALGALRA DATA SEQUENCE LQTAGKSDVM VVGFDGTPDG EKAVNDGKLA ATIAQLPDQI GAKGVETADK DATA SEQUENCE VLKGEKVQAK YPVDLKLVVK Q 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.624 176.600 0.040 0.000 0.988 1 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 1 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 2 D N 3.836 124.287 120.400 0.085 0.000 2.372 2 D HA 0.242 nan 4.640 nan 0.000 0.243 2 D C -0.894 175.538 176.300 0.220 0.000 1.121 2 D CA 0.168 54.276 54.000 0.181 0.000 0.898 2 D CB 1.150 42.138 40.800 0.313 0.000 1.202 2 D HN 0.300 8.685 8.370 0.025 0.000 0.428 3 T N 2.758 117.389 114.554 0.128 0.000 2.771 3 T HA 0.640 nan 4.350 nan 0.000 0.281 3 T C -1.064 173.655 174.700 0.032 0.000 0.982 3 T CA -0.077 62.074 62.100 0.084 0.000 0.978 3 T CB 0.885 69.781 68.868 0.047 0.000 0.930 3 T HN 0.534 8.832 8.240 0.098 0.000 0.447 4 I N 5.676 126.245 120.570 -0.002 0.000 2.460 4 I HA 0.823 nan 4.170 nan 0.000 0.298 4 I C -2.221 173.875 176.117 -0.034 0.000 0.989 4 I CA -1.542 59.716 61.300 -0.070 0.000 1.173 4 I CB 2.682 40.580 38.000 -0.171 0.000 1.338 4 I HN 0.973 9.206 8.210 0.037 0.000 0.456 5 A N 5.718 128.518 122.820 -0.033 0.000 2.330 5 A HA 0.936 nan 4.320 nan 0.000 0.327 5 A C -2.833 174.738 177.584 -0.022 0.000 1.155 5 A CA -2.013 50.013 52.037 -0.019 0.000 0.803 5 A CB 2.511 21.503 19.000 -0.013 0.000 1.208 5 A HN 0.747 8.872 8.150 -0.042 0.000 0.477 6 L N 4.253 125.466 121.223 -0.016 0.000 2.316 6 L HA 0.745 nan 4.340 nan 0.000 0.280 6 L C -2.176 174.685 176.870 -0.014 0.000 1.006 6 L CA -1.042 53.790 54.840 -0.013 0.000 0.836 6 L CB 2.772 44.825 42.059 -0.009 0.000 1.221 6 L HN 0.834 9.057 8.230 -0.012 0.000 0.418 7 V N 8.998 128.901 119.914 -0.018 0.000 2.318 7 V HA 0.479 nan 4.120 nan 0.000 0.271 7 V C -1.966 174.097 176.094 -0.051 0.000 1.030 7 V CA -0.965 61.317 62.300 -0.030 0.000 0.844 7 V CB 0.128 31.935 31.823 -0.026 0.000 1.015 7 V HN 0.800 8.983 8.190 -0.013 0.000 0.460 8 V N 7.845 127.713 119.914 -0.076 0.000 2.532 8 V HA 0.614 nan 4.120 nan 0.000 0.295 8 V C -0.047 175.900 176.094 -0.245 0.000 1.041 8 V CA -2.875 59.331 62.300 -0.158 0.000 0.926 8 V CB 3.425 35.183 31.823 -0.109 0.000 0.992 8 V HN 0.524 8.678 8.190 -0.060 0.000 0.457 9 S N 6.539 121.977 115.700 -0.437 0.000 2.383 9 S HA -0.200 nan 4.470 nan 0.000 0.229 9 S C -0.240 174.190 174.600 -0.283 0.000 1.030 9 S CA 3.876 61.859 58.200 -0.361 0.000 1.002 9 S CB 0.618 63.563 63.200 -0.425 0.000 0.829 9 S HN 0.329 8.575 8.310 -0.605 -0.299 0.467 10 T N -2.667 111.671 114.554 -0.360 0.000 2.893 10 T HA 0.152 nan 4.350 nan 0.000 0.337 10 T C -1.659 173.025 174.700 -0.027 0.000 1.587 10 T CA -0.178 61.845 62.100 -0.127 0.000 1.066 10 T CB 2.129 70.979 68.868 -0.030 0.000 1.414 10 T HN -0.611 7.241 8.240 -0.648 0.000 0.488 11 L N 2.576 123.820 121.223 0.034 0.000 2.640 11 L HA 0.335 nan 4.340 nan 0.000 0.230 11 L C 0.149 177.081 176.870 0.103 0.000 1.123 11 L CA -0.411 54.480 54.840 0.085 0.000 0.900 11 L CB 0.994 43.082 42.059 0.048 0.000 1.146 11 L HN 0.443 8.828 8.230 0.014 -0.147 0.484 12 N N 2.103 120.863 118.700 0.100 0.000 3.250 12 N HA -0.051 nan 4.740 nan 0.000 0.307 12 N C -1.780 173.810 175.510 0.134 0.000 1.355 12 N CA -0.072 53.034 53.050 0.095 0.000 1.192 12 N CB -0.869 37.659 38.487 0.068 0.000 1.478 12 N HN -0.565 7.809 8.380 0.085 0.057 0.543 13 N N 0.958 119.761 118.700 0.171 0.000 2.777 13 N HA 0.253 nan 4.740 nan 0.000 0.260 13 N C -2.498 173.106 175.510 0.157 0.000 1.113 13 N CA -1.441 51.719 53.050 0.183 0.000 0.996 13 N CB 1.683 40.349 38.487 0.299 0.000 1.584 13 N HN -0.687 7.704 8.380 0.167 0.089 0.573 14 P HA -0.234 nan 4.420 nan 0.000 0.217 14 P C 0.678 177.995 177.300 0.029 0.000 1.148 14 P CA 2.005 65.138 63.100 0.055 0.000 0.828 14 P CB 0.196 31.920 31.700 0.040 0.000 0.783 15 F N -0.979 118.872 119.950 -0.165 0.000 2.095 15 F HA -0.394 nan 4.527 nan 0.000 0.298 15 F C 1.148 176.736 175.800 -0.354 0.000 1.104 15 F CA 4.118 61.922 58.000 -0.326 0.000 1.232 15 F CB 0.244 38.912 39.000 -0.553 0.000 0.987 15 F HN -0.204 8.440 8.300 0.124 -0.269 0.475 16 F N -3.063 116.945 119.950 0.097 0.000 2.325 16 F HA -0.228 nan 4.527 nan 0.000 0.299 16 F C 2.135 177.891 175.800 -0.072 0.000 1.090 16 F CA 3.508 61.499 58.000 -0.014 0.000 1.392 16 F CB -0.913 38.139 39.000 0.085 0.000 1.053 16 F HN -0.636 7.706 8.300 0.070 0.000 0.521 17 V N 0.933 120.901 119.914 0.090 0.000 2.343 17 V HA -0.547 nan 4.120 nan 0.000 0.247 17 V C 1.829 177.897 176.094 -0.044 0.000 1.051 17 V CA 4.753 67.071 62.300 0.030 0.000 1.036 17 V CB -1.212 30.628 31.823 0.027 0.000 0.654 17 V HN -0.389 7.784 8.190 0.108 0.082 0.451 18 S N -0.120 115.508 115.700 -0.119 0.000 2.368 18 S HA -0.284 nan 4.470 nan 0.000 0.225 18 S C 1.844 176.324 174.600 -0.200 0.000 1.030 18 S CA 4.222 62.321 58.200 -0.167 0.000 0.999 18 S CB -0.429 62.634 63.200 -0.229 0.000 0.844 18 S HN -0.213 8.019 8.310 -0.129 0.000 0.459 19 L N 1.586 122.639 121.223 -0.283 0.000 2.046 19 L HA -0.355 nan 4.340 nan 0.000 0.208 19 L C 0.850 177.669 176.870 -0.084 0.000 1.077 19 L CA 3.253 57.959 54.840 -0.222 0.000 0.747 19 L CB -0.200 41.730 42.059 -0.214 0.000 0.896 19 L HN -0.236 7.702 8.230 -0.362 0.074 0.432 20 K N -0.842 119.539 120.400 -0.032 0.000 2.026 20 K HA -0.449 nan 4.320 nan 0.000 0.208 20 K C 1.993 178.578 176.600 -0.025 0.000 1.048 20 K CA 3.701 59.983 56.287 -0.009 0.000 0.929 20 K CB -0.411 32.098 32.500 0.015 0.000 0.713 20 K HN -0.150 8.089 8.250 -0.018 0.000 0.439 21 D N -1.055 119.323 120.400 -0.037 0.000 2.117 21 D HA -0.229 nan 4.640 nan 0.000 0.197 21 D C 2.536 178.812 176.300 -0.040 0.000 0.987 21 D CA 3.211 57.190 54.000 -0.035 0.000 0.829 21 D CB -0.559 40.217 40.800 -0.040 0.000 0.961 21 D HN -0.027 8.316 8.370 -0.045 0.000 0.460 22 G N -1.002 107.762 108.800 -0.060 0.000 2.446 22 G HA2 -0.305 nan 3.960 nan 0.000 0.217 22 G HA3 -0.305 nan 3.960 nan 0.000 0.217 22 G C 0.821 175.695 174.900 -0.043 0.000 1.168 22 G CA 1.981 47.045 45.100 -0.059 0.000 0.771 22 G HN 0.077 8.320 8.290 -0.078 0.000 0.551 23 A N 1.386 124.182 122.820 -0.040 0.000 1.902 23 A HA -0.284 nan 4.320 nan 0.000 0.217 23 A C 1.946 179.522 177.584 -0.012 0.000 1.181 23 A CA 2.822 54.842 52.037 -0.028 0.000 0.623 23 A CB -0.716 18.269 19.000 -0.025 0.000 0.818 23 A HN -0.154 7.969 8.150 -0.046 0.000 0.443 24 Q N -1.020 118.774 119.800 -0.010 0.000 2.084 24 Q HA -0.287 nan 4.340 nan 0.000 0.202 24 Q C 2.190 178.193 176.000 0.004 0.000 0.978 24 Q CA 2.889 58.693 55.803 0.001 0.000 0.844 24 Q CB -0.389 28.348 28.738 -0.002 0.000 0.898 24 Q HN -0.001 8.184 8.270 -0.016 0.075 0.426 25 K N -0.874 119.522 120.400 -0.006 0.000 2.097 25 K HA -0.369 nan 4.320 nan 0.000 0.206 25 K C 2.366 178.968 176.600 0.003 0.000 1.049 25 K CA 3.404 59.688 56.287 -0.005 0.000 0.933 25 K CB -0.091 32.400 32.500 -0.015 0.000 0.717 25 K HN -0.078 8.164 8.250 -0.014 0.000 0.442 26 E N -0.939 119.263 120.200 0.003 0.000 2.072 26 E HA -0.229 nan 4.350 nan 0.000 0.190 26 E C 2.033 178.665 176.600 0.054 0.000 0.982 26 E CA 2.476 58.885 56.400 0.015 0.000 0.803 26 E CB -0.361 29.337 29.700 -0.003 0.000 0.755 26 E HN -0.595 7.751 8.360 -0.006 0.011 0.453 27 A N -0.398 122.459 122.820 0.062 0.000 1.883 27 A HA -0.332 nan 4.320 nan 0.000 0.217 27 A C 2.331 179.976 177.584 0.102 0.000 1.186 27 A CA 3.439 55.551 52.037 0.126 0.000 0.624 27 A CB -0.892 18.164 19.000 0.094 0.000 0.822 27 A HN 0.228 8.399 8.150 0.034 0.000 0.444 28 D N -1.918 118.512 120.400 0.050 0.000 2.123 28 D HA -0.243 nan 4.640 nan 0.000 0.196 28 D C 2.909 179.216 176.300 0.013 0.000 0.992 28 D CA 3.084 57.099 54.000 0.024 0.000 0.833 28 D CB -0.360 40.447 40.800 0.012 0.000 0.954 28 D HN -0.207 8.187 8.370 0.040 0.000 0.455 29 K N 0.092 120.503 120.400 0.018 0.000 2.057 29 K HA -0.171 nan 4.320 nan 0.000 0.206 29 K C 1.393 177.995 176.600 0.003 0.000 1.050 29 K CA 2.607 58.899 56.287 0.007 0.000 0.935 29 K CB 0.201 32.706 32.500 0.009 0.000 0.715 29 K HN -0.626 7.553 8.250 0.024 0.085 0.439 30 L N -3.571 117.673 121.223 0.035 0.000 2.591 30 L HA 0.117 nan 4.340 nan 0.000 0.228 30 L C 0.511 177.287 176.870 -0.157 0.000 1.133 30 L CA 0.052 54.901 54.840 0.015 0.000 0.880 30 L CB 0.399 42.569 42.059 0.185 0.000 1.033 30 L HN -0.130 8.143 8.230 0.071 0.000 0.450 31 G N -2.258 106.470 108.800 -0.121 0.000 2.182 31 G HA2 -0.407 nan 3.960 nan 0.000 0.248 31 G HA3 -0.407 nan 3.960 nan 0.000 0.248 31 G C -0.956 173.755 174.900 -0.314 0.000 1.042 31 G CA 0.405 45.384 45.100 -0.203 0.000 0.775 31 G HN -0.504 7.591 8.290 -0.038 0.173 0.501 32 Y N -1.782 118.513 120.300 -0.009 0.000 2.534 32 Y HA 0.082 nan 4.550 nan 0.000 0.329 32 Y C -1.028 174.868 175.900 -0.007 0.000 1.154 32 Y CA -0.628 57.468 58.100 -0.007 0.000 1.192 32 Y CB 1.942 40.397 38.460 -0.008 0.000 1.275 32 Y HN -0.280 7.949 8.280 0.084 0.101 0.491 33 N N 1.744 120.563 118.700 0.198 0.000 2.422 33 N HA 0.117 nan 4.740 nan 0.000 0.266 33 N C -2.037 173.527 175.510 0.091 0.000 1.007 33 N CA -0.419 52.694 53.050 0.105 0.000 0.941 33 N CB 2.055 40.587 38.487 0.074 0.000 1.115 33 N HN 0.424 8.963 8.380 0.264 0.000 0.492 34 L N 5.461 126.719 121.223 0.059 0.000 2.280 34 L HA 0.472 nan 4.340 nan 0.000 0.287 34 L C -1.375 175.506 176.870 0.019 0.000 1.023 34 L CA -0.766 54.093 54.840 0.032 0.000 0.819 34 L CB 1.423 43.496 42.059 0.024 0.000 1.212 34 L HN 0.167 8.429 8.230 0.053 0.000 0.420 35 V N 9.806 129.726 119.914 0.011 0.000 2.394 35 V HA 0.226 nan 4.120 nan 0.000 0.282 35 V C -1.397 174.698 176.094 0.000 0.000 1.031 35 V CA -0.602 61.702 62.300 0.006 0.000 0.881 35 V CB 1.091 32.917 31.823 0.006 0.000 0.982 35 V HN 0.752 8.947 8.190 0.008 0.000 0.451 36 V N 7.184 127.099 119.914 0.000 0.000 2.417 36 V HA 0.725 nan 4.120 nan 0.000 0.291 36 V C -0.726 175.364 176.094 -0.006 0.000 1.024 36 V CA -1.171 61.127 62.300 -0.003 0.000 0.861 36 V CB 0.272 32.095 31.823 0.001 0.000 0.985 36 V HN 0.298 8.489 8.190 0.003 0.000 0.436 37 L N 7.199 128.415 121.223 -0.012 0.000 2.386 37 L HA 0.447 nan 4.340 nan 0.000 0.271 37 L C -1.636 175.219 176.870 -0.025 0.000 0.993 37 L CA -1.093 53.738 54.840 -0.015 0.000 0.819 37 L CB 3.761 45.811 42.059 -0.014 0.000 1.294 37 L HN 0.795 9.017 8.230 -0.014 0.000 0.414 38 D N 1.866 122.252 120.400 -0.024 0.000 2.280 38 D HA 0.187 nan 4.640 nan 0.000 0.236 38 D C -0.364 175.913 176.300 -0.038 0.000 1.082 38 D CA -0.875 53.104 54.000 -0.035 0.000 0.834 38 D CB 0.768 41.555 40.800 -0.022 0.000 1.100 38 D HN 0.134 8.493 8.370 -0.017 0.000 0.486 39 S N 5.497 121.163 115.700 -0.056 0.000 2.528 39 S HA 0.067 nan 4.470 nan 0.000 0.219 39 S C -0.197 174.379 174.600 -0.040 0.000 0.985 39 S CA 0.967 59.139 58.200 -0.047 0.000 0.914 39 S CB 0.712 63.877 63.200 -0.058 0.000 0.776 39 S HN 0.305 8.567 8.310 -0.079 0.000 0.526 40 Q N -1.027 118.747 119.800 -0.043 0.000 2.453 40 Q HA -0.455 nan 4.340 nan 0.000 0.294 40 Q C -0.666 175.322 176.000 -0.021 0.000 1.295 40 Q CA 1.144 56.931 55.803 -0.025 0.000 0.853 40 Q CB -2.328 26.402 28.738 -0.013 0.000 1.193 40 Q HN 0.071 8.594 8.270 -0.054 -0.286 0.461 41 N N -7.838 110.842 118.700 -0.034 0.000 2.753 41 N HA -0.407 nan 4.740 nan 0.000 0.251 41 N C -1.217 174.285 175.510 -0.013 0.000 1.097 41 N CA 1.623 54.662 53.050 -0.018 0.000 0.786 41 N CB -0.769 37.723 38.487 0.008 0.000 1.137 41 N HN 0.566 8.795 8.380 -0.060 0.115 0.566 42 N N -0.022 118.667 118.700 -0.019 0.000 2.476 42 N HA 0.483 nan 4.740 nan 0.000 0.257 42 N C -1.688 173.813 175.510 -0.016 0.000 0.970 42 N CA -2.828 50.214 53.050 -0.014 0.000 0.938 42 N CB 0.911 39.391 38.487 -0.012 0.000 1.144 42 N HN -0.405 7.788 8.380 -0.025 0.172 0.500 43 P HA -0.213 nan 4.420 nan 0.000 0.217 43 P C 0.235 177.528 177.300 -0.012 0.000 1.148 43 P CA 2.408 65.500 63.100 -0.013 0.000 0.828 43 P CB 0.285 31.979 31.700 -0.010 0.000 0.783 44 A N -3.074 119.740 122.820 -0.010 0.000 1.930 44 A HA -0.278 nan 4.320 nan 0.000 0.217 44 A C 2.040 179.618 177.584 -0.010 0.000 1.175 44 A CA 3.222 55.254 52.037 -0.009 0.000 0.627 44 A CB -0.703 18.293 19.000 -0.008 0.000 0.815 44 A HN -0.119 8.225 8.150 -0.010 -0.200 0.443 45 K N -1.149 119.244 120.400 -0.012 0.000 2.097 45 K HA -0.264 nan 4.320 nan 0.000 0.205 45 K C 1.773 178.364 176.600 -0.016 0.000 1.050 45 K CA 2.577 58.856 56.287 -0.013 0.000 0.938 45 K CB -0.336 32.156 32.500 -0.015 0.000 0.718 45 K HN -0.625 7.705 8.250 -0.012 -0.088 0.442 46 E N 0.072 120.261 120.200 -0.019 0.000 2.051 46 E HA -0.337 nan 4.350 nan 0.000 0.192 46 E C 2.062 178.653 176.600 -0.015 0.000 0.991 46 E CA 3.125 59.512 56.400 -0.021 0.000 0.799 46 E CB -0.036 29.650 29.700 -0.023 0.000 0.748 46 E HN -0.298 7.977 8.360 -0.019 0.074 0.449 47 L N -0.670 120.546 121.223 -0.012 0.000 2.017 47 L HA -0.339 nan 4.340 nan 0.000 0.208 47 L C 1.514 178.379 176.870 -0.008 0.000 1.073 47 L CA 3.188 58.022 54.840 -0.009 0.000 0.745 47 L CB -0.533 41.522 42.059 -0.008 0.000 0.894 47 L HN -0.291 7.932 8.230 -0.012 0.000 0.432 48 A N -1.788 121.027 122.820 -0.008 0.000 1.933 48 A HA -0.419 nan 4.320 nan 0.000 0.218 48 A C 2.062 179.641 177.584 -0.007 0.000 1.175 48 A CA 3.325 55.358 52.037 -0.007 0.000 0.628 48 A CB -1.043 17.953 19.000 -0.007 0.000 0.814 48 A HN -0.160 7.985 8.150 -0.009 0.000 0.444 49 N N -1.201 117.494 118.700 -0.009 0.000 2.084 49 N HA -0.264 nan 4.740 nan 0.000 0.190 49 N C 2.408 177.913 175.510 -0.008 0.000 1.030 49 N CA 2.726 55.770 53.050 -0.010 0.000 0.849 49 N CB -0.277 38.201 38.487 -0.015 0.000 1.012 49 N HN -0.338 7.943 8.380 -0.011 0.092 0.423 50 V N 1.148 121.057 119.914 -0.008 0.000 2.307 50 V HA -0.428 nan 4.120 nan 0.000 0.245 50 V C 1.932 178.023 176.094 -0.004 0.000 1.045 50 V CA 4.267 66.563 62.300 -0.006 0.000 1.024 50 V CB -0.715 31.105 31.823 -0.006 0.000 0.651 50 V HN 0.039 8.223 8.190 -0.010 0.000 0.449 51 Q N -0.955 118.842 119.800 -0.004 0.000 2.077 51 Q HA -0.482 nan 4.340 nan 0.000 0.206 51 Q C 2.812 178.811 176.000 -0.002 0.000 0.989 51 Q CA 3.522 59.323 55.803 -0.003 0.000 0.853 51 Q CB -0.394 28.343 28.738 -0.003 0.000 0.907 51 Q HN 0.328 8.595 8.270 -0.005 0.000 0.418 52 D N 0.988 121.387 120.400 -0.003 0.000 2.104 52 D HA -0.256 nan 4.640 nan 0.000 0.194 52 D C 2.755 179.054 176.300 -0.001 0.000 0.994 52 D CA 3.857 57.856 54.000 -0.002 0.000 0.830 52 D CB -0.030 40.768 40.800 -0.003 0.000 0.959 52 D HN -0.265 8.103 8.370 -0.004 0.000 0.452 53 L N -2.148 119.074 121.223 -0.002 0.000 2.201 53 L HA -0.276 nan 4.340 nan 0.000 0.212 53 L C 2.485 179.355 176.870 0.000 0.000 1.105 53 L CA 2.636 57.475 54.840 -0.001 0.000 0.775 53 L CB -0.084 41.974 42.059 -0.003 0.000 0.913 53 L HN -0.385 7.843 8.230 -0.003 0.000 0.440 54 T N -4.021 110.533 114.554 -0.000 0.000 2.929 54 T HA -0.210 nan 4.350 nan 0.000 0.271 54 T C 1.180 175.881 174.700 0.002 0.000 1.085 54 T CA 3.057 65.157 62.100 0.001 0.000 1.125 54 T CB -0.325 68.544 68.868 0.001 0.000 0.874 54 T HN -0.158 8.055 8.240 -0.001 0.027 0.494 55 V N -7.049 112.867 119.914 0.002 0.000 3.319 55 V HA 0.405 nan 4.120 nan 0.000 0.317 55 V C 0.476 176.572 176.094 0.004 0.000 1.411 55 V CA -0.020 62.282 62.300 0.003 0.000 1.112 55 V CB -0.837 30.988 31.823 0.003 0.000 1.031 55 V HN -0.555 7.591 8.190 0.002 0.045 0.448 56 R N 0.971 121.474 120.500 0.005 0.000 2.393 56 R HA 0.133 nan 4.340 nan 0.000 0.244 56 R C 0.713 177.018 176.300 0.009 0.000 0.920 56 R CA -0.252 55.852 56.100 0.006 0.000 1.076 56 R CB 0.131 30.434 30.300 0.006 0.000 1.119 56 R HN 0.081 8.172 8.270 0.004 0.182 0.524 57 G N 0.089 108.895 108.800 0.010 0.000 2.137 57 G HA2 -0.384 nan 3.960 nan 0.000 0.237 57 G HA3 -0.384 nan 3.960 nan 0.000 0.237 57 G C -0.682 174.228 174.900 0.016 0.000 1.002 57 G CA 0.034 45.143 45.100 0.014 0.000 0.702 57 G HN 0.063 8.297 8.290 0.008 0.061 0.515 58 T N 0.706 115.266 114.554 0.011 0.000 2.870 58 T HA -0.054 nan 4.350 nan 0.000 0.300 58 T C 0.502 175.205 174.700 0.006 0.000 0.989 58 T CA 1.396 63.500 62.100 0.007 0.000 1.139 58 T CB 0.344 69.213 68.868 0.000 0.000 0.920 58 T HN -0.570 7.645 8.240 0.008 0.030 0.537 59 K N 6.425 126.828 120.400 0.005 0.000 2.128 59 K HA 0.108 nan 4.320 nan 0.000 0.202 59 K C -0.430 176.158 176.600 -0.020 0.000 1.050 59 K CA 0.983 57.272 56.287 0.002 0.000 0.966 59 K CB 1.143 33.655 32.500 0.020 0.000 0.759 59 K HN 0.862 9.115 8.250 0.006 0.000 0.454 60 I N -2.987 117.557 120.570 -0.044 0.000 2.686 60 I HA 0.347 nan 4.170 nan 0.000 0.295 60 I C -2.242 173.849 176.117 -0.043 0.000 1.114 60 I CA -1.266 60.003 61.300 -0.052 0.000 1.038 60 I CB 4.521 42.464 38.000 -0.095 0.000 1.238 60 I HN -0.805 7.376 8.210 -0.048 0.000 0.420 61 L N 5.600 126.807 121.223 -0.027 0.000 2.280 61 L HA 0.703 nan 4.340 nan 0.000 0.287 61 L C -2.403 174.460 176.870 -0.012 0.000 1.023 61 L CA -1.474 53.355 54.840 -0.018 0.000 0.819 61 L CB 2.064 44.118 42.059 -0.007 0.000 1.212 61 L HN 0.591 8.809 8.230 -0.020 0.000 0.420 62 L N 7.691 128.904 121.223 -0.016 0.000 2.257 62 L HA 0.541 nan 4.340 nan 0.000 0.290 62 L C -1.703 175.172 176.870 0.008 0.000 1.044 62 L CA -0.499 54.340 54.840 -0.003 0.000 0.810 62 L CB 0.200 42.250 42.059 -0.014 0.000 1.193 62 L HN 0.997 9.212 8.230 -0.025 0.000 0.425 63 I N 4.079 124.665 120.570 0.026 0.000 2.545 63 I HA 0.502 nan 4.170 nan 0.000 0.292 63 I C -2.696 173.448 176.117 0.045 0.000 1.040 63 I CA -2.040 59.272 61.300 0.021 0.000 1.068 63 I CB 3.828 41.836 38.000 0.013 0.000 1.251 63 I HN 0.801 9.035 8.210 0.039 0.000 0.424 64 N N 9.205 127.917 118.700 0.020 0.000 2.609 64 N HA 0.280 nan 4.740 nan 0.000 0.234 64 N C -2.412 173.089 175.510 -0.015 0.000 1.001 64 N CA -2.708 50.363 53.050 0.036 0.000 0.926 64 N CB 1.152 39.646 38.487 0.013 0.000 1.130 64 N HN 0.117 8.491 8.380 -0.011 0.000 0.510 65 P HA -0.085 nan 4.420 nan 0.000 0.263 65 P C 0.345 177.639 177.300 -0.010 0.000 1.175 65 P CA -0.027 63.075 63.100 0.005 0.000 0.761 65 P CB 0.751 32.464 31.700 0.021 0.000 0.794 66 T N -2.270 112.271 114.554 -0.022 0.000 2.985 66 T HA -0.227 nan 4.350 nan 0.000 0.266 66 T C -0.517 174.191 174.700 0.013 0.000 1.076 66 T CA 1.273 63.362 62.100 -0.018 0.000 1.135 66 T CB 0.272 69.125 68.868 -0.026 0.000 0.890 66 T HN 0.271 8.922 8.240 -0.023 -0.425 0.480 67 D N -1.078 119.329 120.400 0.011 0.000 2.966 67 D HA 0.110 nan 4.640 nan 0.000 0.222 67 D C -0.152 176.154 176.300 0.010 0.000 1.292 67 D CA -0.485 53.523 54.000 0.013 0.000 0.907 67 D CB 2.551 43.352 40.800 0.002 0.000 1.621 67 D HN -0.783 7.555 8.370 0.003 0.034 0.557 68 S N 5.004 120.712 115.700 0.013 0.000 2.423 68 S HA -0.242 nan 4.470 nan 0.000 0.231 68 S C 1.534 176.129 174.600 -0.008 0.000 1.014 68 S CA 3.714 61.915 58.200 0.001 0.000 0.965 68 S CB 0.250 63.450 63.200 0.001 0.000 0.785 68 S HN 0.849 9.067 8.310 0.020 0.104 0.495 69 D N 0.599 120.996 120.400 -0.006 0.000 2.259 69 D HA 0.030 nan 4.640 nan 0.000 0.216 69 D C 2.073 178.369 176.300 -0.007 0.000 0.961 69 D CA 2.852 56.848 54.000 -0.008 0.000 0.878 69 D CB 0.412 41.208 40.800 -0.007 0.000 1.009 69 D HN -0.265 8.302 8.370 -0.003 -0.199 0.490 70 A N 0.647 123.464 122.820 -0.006 0.000 2.015 70 A HA -0.065 nan 4.320 nan 0.000 0.219 70 A C 2.098 179.678 177.584 -0.007 0.000 1.163 70 A CA 2.548 54.581 52.037 -0.006 0.000 0.646 70 A CB -0.313 18.683 19.000 -0.006 0.000 0.806 70 A HN -0.269 8.202 8.150 -0.005 -0.324 0.448 71 V N -1.732 118.179 119.914 -0.006 0.000 2.867 71 V HA -0.317 nan 4.120 nan 0.000 0.260 71 V C 1.154 177.244 176.094 -0.007 0.000 1.099 71 V CA 1.591 63.887 62.300 -0.006 0.000 1.122 71 V CB -0.724 31.096 31.823 -0.005 0.000 0.708 71 V HN -0.275 7.882 8.190 -0.005 0.029 0.490 72 G N -0.747 108.049 108.800 -0.008 0.000 2.513 72 G HA2 -0.501 nan 3.960 nan 0.000 0.219 72 G HA3 -0.501 nan 3.960 nan 0.000 0.219 72 G C 0.689 175.586 174.900 -0.005 0.000 1.160 72 G CA 2.679 47.774 45.100 -0.007 0.000 0.767 72 G HN -0.292 7.933 8.290 -0.008 0.060 0.571 73 N N 1.444 120.141 118.700 -0.005 0.000 2.104 73 N HA -0.315 nan 4.740 nan 0.000 0.190 73 N C 2.144 177.652 175.510 -0.004 0.000 1.024 73 N CA 2.842 55.890 53.050 -0.004 0.000 0.853 73 N CB -0.583 37.901 38.487 -0.005 0.000 1.008 73 N HN -0.569 7.807 8.380 -0.006 0.000 0.424 74 A N 0.340 123.157 122.820 -0.005 0.000 1.898 74 A HA -0.176 nan 4.320 nan 0.000 0.216 74 A C 2.262 179.844 177.584 -0.003 0.000 1.181 74 A CA 2.930 54.965 52.037 -0.004 0.000 0.620 74 A CB -0.630 18.366 19.000 -0.006 0.000 0.819 74 A HN -0.467 7.680 8.150 -0.005 0.000 0.442 75 V N -0.620 119.293 119.914 -0.002 0.000 2.295 75 V HA -0.544 nan 4.120 nan 0.000 0.246 75 V C 2.242 178.336 176.094 -0.000 0.000 1.049 75 V CA 4.678 66.978 62.300 -0.000 0.000 1.024 75 V CB -1.102 30.721 31.823 -0.001 0.000 0.648 75 V HN -0.032 8.156 8.190 -0.003 0.000 0.447 76 K N -1.433 118.966 120.400 -0.001 0.000 2.147 76 K HA -0.348 nan 4.320 nan 0.000 0.205 76 K C 2.512 179.112 176.600 -0.000 0.000 1.049 76 K CA 3.343 59.630 56.287 -0.001 0.000 0.936 76 K CB -0.321 32.178 32.500 -0.002 0.000 0.722 76 K HN -0.010 8.239 8.250 -0.002 0.000 0.446 77 M N -1.117 118.482 119.600 -0.001 0.000 2.132 77 M HA -0.308 nan 4.480 nan 0.000 0.263 77 M C 1.976 178.276 176.300 0.000 0.000 1.065 77 M CA 3.624 58.923 55.300 -0.001 0.000 1.122 77 M CB -0.122 32.477 32.600 -0.002 0.000 1.365 77 M HN -0.415 7.756 8.290 -0.002 0.117 0.411 78 A N -0.863 121.957 122.820 0.000 0.000 1.933 78 A HA -0.376 nan 4.320 nan 0.000 0.218 78 A C 1.705 179.290 177.584 0.002 0.000 1.175 78 A CA 3.183 55.221 52.037 0.001 0.000 0.628 78 A CB -1.079 17.921 19.000 0.001 0.000 0.814 78 A HN -0.009 8.072 8.150 -0.000 0.069 0.444 79 N N -1.575 117.126 118.700 0.002 0.000 2.084 79 N HA -0.393 nan 4.740 nan 0.000 0.190 79 N C 2.784 178.296 175.510 0.003 0.000 1.030 79 N CA 3.113 56.165 53.050 0.003 0.000 0.849 79 N CB -0.083 38.406 38.487 0.003 0.000 1.012 79 N HN 0.149 8.445 8.380 0.002 0.086 0.423 80 Q N 1.038 120.839 119.800 0.002 0.000 2.124 80 Q HA -0.224 nan 4.340 nan 0.000 0.202 80 Q C 1.055 177.056 176.000 0.003 0.000 0.977 80 Q CA 2.546 58.350 55.803 0.002 0.000 0.850 80 Q CB 0.032 28.771 28.738 0.001 0.000 0.901 80 Q HN -0.020 8.251 8.270 0.002 0.000 0.429 81 A N -3.326 119.496 122.820 0.003 0.000 2.238 81 A HA -0.013 nan 4.320 nan 0.000 0.208 81 A C -0.890 176.696 177.584 0.004 0.000 1.177 81 A CA -0.006 52.033 52.037 0.003 0.000 0.804 81 A CB 0.130 19.131 19.000 0.002 0.000 0.823 81 A HN -0.384 7.666 8.150 0.002 0.101 0.482 82 N N -4.211 114.492 118.700 0.004 0.000 2.754 82 N HA -0.384 nan 4.740 nan 0.000 0.248 82 N C -0.827 174.686 175.510 0.005 0.000 1.093 82 N CA 1.452 54.506 53.050 0.005 0.000 0.699 82 N CB -1.813 36.678 38.487 0.006 0.000 1.016 82 N HN -0.299 7.873 8.380 0.004 0.210 0.552 83 I N 0.408 120.980 120.570 0.004 0.000 2.330 83 I HA 0.181 nan 4.170 nan 0.000 0.289 83 I C -2.117 174.001 176.117 0.002 0.000 1.001 83 I CA -2.712 58.589 61.300 0.002 0.000 1.193 83 I CB 0.848 38.848 38.000 -0.000 0.000 1.345 83 I HN -0.402 7.793 8.210 0.003 0.018 0.461 84 P HA -0.031 nan 4.420 nan 0.000 0.265 84 P C -1.901 175.402 177.300 0.004 0.000 1.193 84 P CA -0.061 63.041 63.100 0.005 0.000 0.765 84 P CB 0.343 32.045 31.700 0.003 0.000 0.823 85 V N 3.191 123.113 119.914 0.013 0.000 2.459 85 V HA 0.693 nan 4.120 nan 0.000 0.295 85 V C -0.968 175.147 176.094 0.034 0.000 1.029 85 V CA -0.839 61.471 62.300 0.018 0.000 0.874 85 V CB 1.947 33.780 31.823 0.017 0.000 0.985 85 V HN 0.222 8.422 8.190 0.016 0.000 0.438 86 I N 7.457 128.050 120.570 0.039 0.000 2.418 86 I HA 0.602 nan 4.170 nan 0.000 0.287 86 I C -1.383 174.786 176.117 0.087 0.000 1.008 86 I CA -1.231 60.109 61.300 0.067 0.000 1.104 86 I CB 3.216 41.244 38.000 0.046 0.000 1.264 86 I HN 0.908 9.132 8.210 0.025 0.000 0.438 87 T N 5.105 119.748 114.554 0.149 0.000 2.882 87 T HA 0.701 nan 4.350 nan 0.000 0.287 87 T C -1.068 173.773 174.700 0.235 0.000 0.992 87 T CA -2.253 59.964 62.100 0.196 0.000 1.076 87 T CB 0.775 69.781 68.868 0.229 0.000 0.961 87 T HN 0.448 8.793 8.240 0.174 0.000 0.490 88 L N 3.049 124.382 121.223 0.183 0.000 2.356 88 L HA 0.483 nan 4.340 nan 0.000 0.277 88 L C 0.393 177.392 176.870 0.215 0.000 0.996 88 L CA -0.861 54.065 54.840 0.143 0.000 0.822 88 L CB 1.712 43.836 42.059 0.109 0.000 1.256 88 L HN 0.243 8.569 8.230 0.161 0.000 0.413 89 D N 2.888 123.397 120.400 0.182 0.000 2.884 89 D HA -0.441 nan 4.640 nan 0.000 0.186 89 D C -1.293 175.185 176.300 0.296 0.000 1.520 89 D CA 3.273 57.421 54.000 0.246 0.000 1.997 89 D CB -0.068 40.961 40.800 0.381 0.000 1.362 89 D HN 1.026 9.319 8.370 0.049 0.107 0.474 90 R N -1.214 119.483 120.500 0.328 0.000 2.750 90 R HA 0.327 nan 4.340 nan 0.000 0.281 90 R C -1.541 174.870 176.300 0.186 0.000 0.972 90 R CA -1.373 54.877 56.100 0.250 0.000 0.912 90 R CB 2.207 32.603 30.300 0.160 0.000 1.187 90 R HN -0.257 8.101 8.270 0.303 0.094 0.464 91 Q N 1.487 121.269 119.800 -0.030 0.000 2.368 91 Q HA -0.044 nan 4.340 nan 0.000 0.237 91 Q C -1.326 174.601 176.000 -0.122 0.000 0.987 91 Q CA -0.510 55.111 55.803 -0.304 0.000 0.896 91 Q CB 2.296 30.865 28.738 -0.282 0.000 1.241 91 Q HN 0.240 8.524 8.270 0.023 0.000 0.485 92 A N 1.247 123.989 122.820 -0.130 0.000 2.287 92 A HA 0.428 nan 4.320 nan 0.000 0.317 92 A C -0.060 177.485 177.584 -0.064 0.000 1.220 92 A CA -0.863 51.137 52.037 -0.061 0.000 0.835 92 A CB 0.610 19.589 19.000 -0.035 0.000 1.180 92 A HN 0.183 8.214 8.150 -0.198 0.000 0.500 93 T N 3.350 117.879 114.554 -0.043 0.000 2.951 93 T HA -0.195 nan 4.350 nan 0.000 0.268 93 T C 0.552 175.236 174.700 -0.026 0.000 1.073 93 T CA 2.030 64.109 62.100 -0.035 0.000 1.134 93 T CB 0.240 69.094 68.868 -0.023 0.000 0.884 93 T HN 0.708 8.929 8.240 -0.033 0.000 0.479 94 K N -0.957 119.430 120.400 -0.021 0.000 2.443 94 K HA 0.289 nan 4.320 nan 0.000 0.251 94 K C -1.302 175.291 176.600 -0.012 0.000 0.972 94 K CA -1.026 55.252 56.287 -0.015 0.000 0.833 94 K CB 2.998 35.492 32.500 -0.011 0.000 1.317 94 K HN -0.215 7.990 8.250 -0.022 0.031 0.441 95 G N 0.192 108.987 108.800 -0.008 0.000 2.663 95 G HA2 -0.258 nan 3.960 nan 0.000 0.686 95 G HA3 -0.258 nan 3.960 nan 0.000 0.686 95 G C -1.428 173.470 174.900 -0.003 0.000 1.246 95 G CA -0.582 44.515 45.100 -0.005 0.000 0.795 95 G HN -0.067 8.218 8.290 -0.008 0.000 0.627 96 E N 1.189 121.390 120.200 0.001 0.000 2.223 96 E HA 0.011 nan 4.350 nan 0.000 0.282 96 E C -0.833 175.773 176.600 0.010 0.000 1.046 96 E CA 0.031 56.434 56.400 0.005 0.000 0.857 96 E CB 0.908 30.611 29.700 0.006 0.000 1.055 96 E HN 0.006 8.737 8.360 0.001 -0.371 0.409 97 V N 3.627 123.550 119.914 0.014 0.000 2.540 97 V HA 0.215 nan 4.120 nan 0.000 0.302 97 V C -0.076 176.041 176.094 0.037 0.000 1.035 97 V CA -0.627 61.690 62.300 0.027 0.000 0.873 97 V CB 2.051 33.891 31.823 0.029 0.000 0.992 97 V HN 0.280 8.476 8.190 0.010 0.000 0.428 98 V N 7.431 127.373 119.914 0.046 0.000 2.407 98 V HA -0.069 nan 4.120 nan 0.000 0.245 98 V C -0.499 175.640 176.094 0.074 0.000 1.041 98 V CA 2.320 64.650 62.300 0.051 0.000 1.040 98 V CB 0.645 32.497 31.823 0.049 0.000 0.671 98 V HN 0.915 9.132 8.190 0.045 0.000 0.455 99 S N -4.066 111.697 115.700 0.105 0.000 2.550 99 S HA 0.290 nan 4.470 nan 0.000 0.270 99 S C -3.049 171.675 174.600 0.206 0.000 1.145 99 S CA -0.240 58.052 58.200 0.153 0.000 0.852 99 S CB 2.163 65.497 63.200 0.223 0.000 1.119 99 S HN -0.705 7.664 8.310 0.098 0.000 0.465 100 H N 4.907 124.036 119.070 0.100 0.000 2.609 100 H HA 0.685 nan 4.556 nan 0.000 0.344 100 H C -2.126 173.286 175.328 0.140 0.000 1.040 100 H CA -1.308 54.798 56.048 0.096 0.000 1.216 100 H CB 2.768 32.568 29.762 0.062 0.000 1.529 100 H HN 0.287 8.588 8.280 0.209 0.104 0.519 101 I N 7.607 127.994 120.570 -0.306 0.000 2.410 101 I HA 0.557 nan 4.170 nan 0.000 0.286 101 I C -2.373 173.547 176.117 -0.327 0.000 1.009 101 I CA -0.783 60.398 61.300 -0.198 0.000 1.111 101 I CB 1.544 39.531 38.000 -0.022 0.000 1.262 101 I HN 0.409 8.498 8.210 -0.203 0.000 0.443 102 A N 6.305 128.974 122.820 -0.251 0.000 2.586 102 A HA 0.584 nan 4.320 nan 0.000 0.290 102 A C -1.712 175.882 177.584 0.017 0.000 1.086 102 A CA -0.519 51.458 52.037 -0.100 0.000 0.665 102 A CB 3.301 22.230 19.000 -0.118 0.000 1.279 102 A HN 0.162 8.209 8.150 -0.172 0.000 0.423 103 S N -1.185 114.569 115.700 0.091 0.000 2.614 103 S HA 0.067 nan 4.470 nan 0.000 0.265 103 S C -0.640 174.038 174.600 0.130 0.000 1.303 103 S CA 0.645 58.918 58.200 0.122 0.000 1.000 103 S CB 0.615 63.927 63.200 0.187 0.000 0.935 103 S HN 0.446 8.826 8.310 0.116 0.000 0.551 104 D N 1.761 122.239 120.400 0.130 0.000 2.435 104 D HA 0.046 nan 4.640 nan 0.000 0.230 104 D C -0.045 176.364 176.300 0.181 0.000 1.215 104 D CA -0.900 53.178 54.000 0.131 0.000 0.947 104 D CB -0.352 40.509 40.800 0.102 0.000 1.048 104 D HN 0.380 8.821 8.370 0.117 0.000 0.512 105 N N 5.862 124.666 118.700 0.173 0.000 2.331 105 N HA -0.161 nan 4.740 nan 0.000 0.180 105 N C 2.030 177.646 175.510 0.176 0.000 1.019 105 N CA 2.474 55.633 53.050 0.181 0.000 0.881 105 N CB 0.129 38.662 38.487 0.077 0.000 0.972 105 N HN -0.198 8.270 8.380 0.147 0.000 0.435 106 V N 0.758 120.757 119.914 0.142 0.000 2.307 106 V HA -0.316 nan 4.120 nan 0.000 0.245 106 V C 1.758 177.937 176.094 0.142 0.000 1.045 106 V CA 3.956 66.334 62.300 0.130 0.000 1.024 106 V CB -0.656 31.224 31.823 0.095 0.000 0.651 106 V HN -0.429 7.919 8.190 0.127 -0.081 0.449 107 L N -0.730 120.573 121.223 0.134 0.000 2.012 107 L HA -0.305 nan 4.340 nan 0.000 0.210 107 L C 1.767 178.732 176.870 0.158 0.000 1.073 107 L CA 3.201 58.112 54.840 0.119 0.000 0.748 107 L CB -0.582 41.534 42.059 0.095 0.000 0.891 107 L HN -0.555 8.018 8.230 0.127 -0.266 0.431 108 G N -2.478 106.474 108.800 0.254 0.000 2.476 108 G HA2 -0.452 nan 3.960 nan 0.000 0.218 108 G HA3 -0.452 nan 3.960 nan 0.000 0.218 108 G C 1.119 176.278 174.900 0.430 0.000 1.164 108 G CA 2.486 47.823 45.100 0.395 0.000 0.768 108 G HN 0.137 8.584 8.290 0.261 0.000 0.560 109 G N 0.787 109.815 108.800 0.379 0.000 2.402 109 G HA2 -0.348 nan 3.960 nan 0.000 0.216 109 G HA3 -0.348 nan 3.960 nan 0.000 0.216 109 G C 0.691 175.677 174.900 0.142 0.000 1.162 109 G CA 1.344 46.607 45.100 0.272 0.000 0.777 109 G HN -0.228 8.266 8.290 0.340 0.000 0.539 110 K N 2.339 122.822 120.400 0.138 0.000 2.057 110 K HA -0.263 nan 4.320 nan 0.000 0.206 110 K C 2.111 178.758 176.600 0.078 0.000 1.050 110 K CA 2.882 59.222 56.287 0.088 0.000 0.935 110 K CB -0.056 32.485 32.500 0.068 0.000 0.715 110 K HN -0.556 7.787 8.250 0.156 0.000 0.439 111 I N -0.749 119.866 120.570 0.074 0.000 2.226 111 I HA -0.503 nan 4.170 nan 0.000 0.245 111 I C 1.668 177.816 176.117 0.051 0.000 1.100 111 I CA 3.509 64.842 61.300 0.056 0.000 1.374 111 I CB -0.208 37.808 38.000 0.025 0.000 1.057 111 I HN 0.126 8.391 8.210 0.092 0.000 0.413 112 A N -1.078 121.736 122.820 -0.010 0.000 1.877 112 A HA -0.274 nan 4.320 nan 0.000 0.216 112 A C 2.150 179.751 177.584 0.029 0.000 1.186 112 A CA 3.371 55.355 52.037 -0.087 0.000 0.620 112 A CB -0.953 17.737 19.000 -0.518 0.000 0.822 112 A HN -0.146 8.001 8.150 -0.004 0.000 0.443 113 G N -2.292 106.563 108.800 0.093 0.000 2.418 113 G HA2 -0.388 nan 3.960 nan 0.000 0.217 113 G HA3 -0.388 nan 3.960 nan 0.000 0.217 113 G C 1.104 176.136 174.900 0.219 0.000 1.158 113 G CA 2.019 47.285 45.100 0.275 0.000 0.771 113 G HN -0.196 8.116 8.290 0.037 0.000 0.545 114 D N 2.584 123.061 120.400 0.127 0.000 2.144 114 D HA -0.242 nan 4.640 nan 0.000 0.199 114 D C 1.958 178.275 176.300 0.028 0.000 0.984 114 D CA 3.313 57.340 54.000 0.045 0.000 0.834 114 D CB -0.283 40.595 40.800 0.129 0.000 0.955 114 D HN 0.045 8.489 8.370 0.124 0.000 0.465 115 Y N 0.746 121.041 120.300 -0.009 0.000 2.314 115 Y HA -0.298 nan 4.550 nan 0.000 0.293 115 Y C 1.631 177.530 175.900 -0.001 0.000 1.129 115 Y CA 3.229 61.323 58.100 -0.010 0.000 1.201 115 Y CB 0.098 38.556 38.460 -0.003 0.000 0.999 115 Y HN -0.545 7.862 8.280 0.231 0.012 0.541 116 I N -0.843 119.743 120.570 0.028 0.000 2.202 116 I HA -0.682 nan 4.170 nan 0.000 0.242 116 I C 1.375 177.454 176.117 -0.064 0.000 1.091 116 I CA 3.893 65.160 61.300 -0.056 0.000 1.368 116 I CB -0.260 37.729 38.000 -0.019 0.000 1.058 116 I HN -0.499 7.723 8.210 0.164 0.087 0.410 117 A N -1.460 121.399 122.820 0.066 0.000 1.940 117 A HA -0.351 nan 4.320 nan 0.000 0.219 117 A C 1.876 179.364 177.584 -0.160 0.000 1.176 117 A CA 3.238 55.242 52.037 -0.055 0.000 0.631 117 A CB -1.012 17.482 19.000 -0.843 0.000 0.814 117 A HN -0.056 8.176 8.150 0.137 0.000 0.446 118 K N -3.004 117.266 120.400 -0.216 0.000 2.148 118 K HA -0.242 nan 4.320 nan 0.000 0.204 118 K C 1.083 177.554 176.600 -0.216 0.000 1.050 118 K CA 2.775 58.947 56.287 -0.192 0.000 0.942 118 K CB 0.091 32.481 32.500 -0.182 0.000 0.724 118 K HN -0.484 7.524 8.250 -0.229 0.104 0.446 119 K N -2.513 117.707 120.400 -0.300 0.000 2.161 119 K HA -0.016 nan 4.320 nan 0.000 0.205 119 K C 1.746 178.264 176.600 -0.138 0.000 1.035 119 K CA 0.927 57.063 56.287 -0.252 0.000 0.970 119 K CB 0.319 32.600 32.500 -0.365 0.000 0.866 119 K HN -0.623 7.284 8.250 -0.344 0.136 0.461 120 A N -2.480 120.267 122.820 -0.123 0.000 2.169 120 A HA 0.034 nan 4.320 nan 0.000 0.212 120 A C -0.166 177.404 177.584 -0.023 0.000 1.153 120 A CA 0.235 52.230 52.037 -0.071 0.000 0.756 120 A CB 0.323 19.266 19.000 -0.095 0.000 0.813 120 A HN 0.067 8.124 8.150 -0.156 0.000 0.471 121 G N -1.631 107.163 108.800 -0.010 0.000 2.730 121 G HA2 -0.267 nan 3.960 nan 0.000 0.686 121 G HA3 -0.267 nan 3.960 nan 0.000 0.686 121 G C -1.378 173.596 174.900 0.124 0.000 1.343 121 G CA -0.860 44.259 45.100 0.031 0.000 0.826 121 G HN -0.731 7.480 8.290 -0.045 0.052 0.582 122 E N 1.854 122.117 120.200 0.104 0.000 2.418 122 E HA -0.212 nan 4.350 nan 0.000 0.261 122 E C 0.956 177.656 176.600 0.168 0.000 1.070 122 E CA 1.157 57.640 56.400 0.137 0.000 0.931 122 E CB -0.011 29.734 29.700 0.075 0.000 0.954 122 E HN 0.278 8.675 8.360 0.061 0.000 0.439 123 G N 3.559 112.488 108.800 0.216 0.000 2.175 123 G HA2 -0.361 nan 3.960 nan 0.000 0.265 123 G HA3 -0.361 nan 3.960 nan 0.000 0.265 123 G C -0.161 174.871 174.900 0.220 0.000 0.979 123 G CA 0.389 45.608 45.100 0.198 0.000 0.663 123 G HN 0.615 9.016 8.290 0.185 0.000 0.533 124 A N 0.041 123.025 122.820 0.273 0.000 2.507 124 A HA -0.126 nan 4.320 nan 0.000 0.235 124 A C -0.742 176.838 177.584 -0.007 0.000 1.070 124 A CA 0.470 52.541 52.037 0.056 0.000 0.768 124 A CB 0.791 19.733 19.000 -0.097 0.000 1.011 124 A HN -0.694 7.655 8.150 0.434 0.062 0.502 125 K N 1.182 121.563 120.400 -0.032 0.000 2.285 125 K HA 0.531 nan 4.320 nan 0.000 0.286 125 K C -1.219 175.335 176.600 -0.077 0.000 1.072 125 K CA 0.066 56.338 56.287 -0.026 0.000 0.913 125 K CB 0.371 32.872 32.500 0.001 0.000 1.067 125 K HN 0.223 8.842 8.250 -0.026 -0.384 0.479 126 V N -0.130 119.741 119.914 -0.071 0.000 2.914 126 V HA 0.964 nan 4.120 nan 0.000 0.314 126 V C -1.855 174.228 176.094 -0.018 0.000 1.084 126 V CA -3.119 59.142 62.300 -0.065 0.000 0.963 126 V CB 3.509 35.280 31.823 -0.086 0.000 1.025 126 V HN 0.781 8.954 8.190 -0.029 0.000 0.432 127 I N 1.567 122.122 120.570 -0.025 0.000 2.530 127 I HA 0.621 nan 4.170 nan 0.000 0.297 127 I C -2.220 173.864 176.117 -0.056 0.000 1.011 127 I CA -0.987 60.283 61.300 -0.049 0.000 1.107 127 I CB 3.705 41.661 38.000 -0.073 0.000 1.285 127 I HN 0.528 8.722 8.210 -0.027 0.000 0.436 128 E N 5.853 126.005 120.200 -0.080 0.000 2.158 128 E HA 0.590 nan 4.350 nan 0.000 0.271 128 E C -1.693 174.787 176.600 -0.199 0.000 0.911 128 E CA -2.051 54.234 56.400 -0.191 0.000 0.767 128 E CB 2.995 32.587 29.700 -0.181 0.000 1.120 128 E HN 0.404 8.733 8.360 -0.052 0.000 0.405 129 L N 7.170 128.230 121.223 -0.271 0.000 2.259 129 L HA 0.296 nan 4.340 nan 0.000 0.288 129 L C -1.191 175.479 176.870 -0.334 0.000 1.051 129 L CA -1.170 53.522 54.840 -0.247 0.000 0.824 129 L CB -0.222 41.713 42.059 -0.206 0.000 1.206 129 L HN 0.722 8.753 8.230 -0.332 0.000 0.429 130 Q N 3.118 122.746 119.800 -0.287 0.000 2.312 130 Q HA 0.289 nan 4.340 nan 0.000 0.236 130 Q C 0.496 176.209 176.000 -0.479 0.000 0.965 130 Q CA -0.698 54.903 55.803 -0.337 0.000 0.894 130 Q CB 1.403 29.998 28.738 -0.238 0.000 1.225 130 Q HN 0.325 8.350 8.270 -0.224 0.110 0.478 131 G N -0.036 108.322 108.800 -0.737 0.000 2.494 131 G HA2 0.060 nan 3.960 nan 0.000 0.270 131 G HA3 0.060 nan 3.960 nan 0.000 0.270 131 G C -0.627 173.677 174.900 -0.993 0.000 1.423 131 G CA -1.517 42.630 45.100 -1.588 0.000 1.055 131 G HN 0.133 8.454 8.290 -0.583 -0.381 0.536 132 I N 0.831 120.783 120.570 -1.029 0.000 2.664 132 I HA -0.306 nan 4.170 nan 0.000 0.284 132 I C -0.391 175.592 176.117 -0.224 0.000 1.154 132 I CA 0.800 61.886 61.300 -0.357 0.000 1.402 132 I CB -0.096 37.856 38.000 -0.079 0.000 1.395 132 I HN 0.039 7.145 8.210 -1.841 0.000 0.545 133 A N 9.265 131.987 122.820 -0.165 0.000 2.511 133 A HA -0.124 nan 4.320 nan 0.000 0.242 133 A C 0.550 178.101 177.584 -0.055 0.000 1.069 133 A CA 1.163 53.138 52.037 -0.102 0.000 0.763 133 A CB -0.373 18.577 19.000 -0.083 0.000 1.001 133 A HN 0.728 8.778 8.150 -0.167 0.000 0.498 134 G N 1.968 110.748 108.800 -0.034 0.000 2.194 134 G HA2 -0.253 nan 3.960 nan 0.000 0.236 134 G HA3 -0.253 nan 3.960 nan 0.000 0.236 134 G C -0.939 173.967 174.900 0.009 0.000 0.987 134 G CA -0.097 44.996 45.100 -0.012 0.000 0.635 134 G HN 0.283 8.551 8.290 -0.036 0.000 0.520 135 T N -1.694 112.875 114.554 0.024 0.000 2.837 135 T HA 0.564 nan 4.350 nan 0.000 0.285 135 T C 1.132 175.871 174.700 0.065 0.000 0.984 135 T CA -2.485 59.658 62.100 0.072 0.000 1.049 135 T CB 1.839 70.808 68.868 0.169 0.000 0.947 135 T HN -0.544 7.628 8.240 0.000 0.068 0.472 136 S N 6.466 122.204 115.700 0.064 0.000 2.383 136 S HA -0.448 nan 4.470 nan 0.000 0.229 136 S C 1.253 175.899 174.600 0.076 0.000 1.030 136 S CA 4.194 62.428 58.200 0.057 0.000 1.002 136 S CB -0.573 62.656 63.200 0.048 0.000 0.829 136 S HN 0.373 8.720 8.310 0.062 0.000 0.467 137 A N 1.935 124.819 122.820 0.106 0.000 1.865 137 A HA -0.275 nan 4.320 nan 0.000 0.217 137 A C 1.592 179.229 177.584 0.088 0.000 1.191 137 A CA 2.758 54.848 52.037 0.088 0.000 0.623 137 A CB -1.071 17.975 19.000 0.077 0.000 0.826 137 A HN 0.239 8.451 8.150 0.126 0.013 0.444 138 A N -1.808 121.093 122.820 0.136 0.000 1.877 138 A HA -0.324 nan 4.320 nan 0.000 0.216 138 A C 1.935 179.512 177.584 -0.012 0.000 1.186 138 A CA 2.974 55.008 52.037 -0.004 0.000 0.620 138 A CB -0.903 17.990 19.000 -0.178 0.000 0.822 138 A HN -0.570 7.693 8.150 0.189 0.000 0.443 139 R N -1.284 119.222 120.500 0.010 0.000 2.083 139 R HA -0.414 nan 4.340 nan 0.000 0.237 139 R C 2.249 178.577 176.300 0.047 0.000 1.137 139 R CA 3.670 59.782 56.100 0.021 0.000 0.951 139 R CB -0.030 30.284 30.300 0.022 0.000 0.851 139 R HN -0.170 8.112 8.270 0.020 0.000 0.434 140 E N -1.527 118.706 120.200 0.054 0.000 2.072 140 E HA -0.313 nan 4.350 nan 0.000 0.191 140 E C 2.693 179.351 176.600 0.098 0.000 0.985 140 E CA 3.107 59.550 56.400 0.073 0.000 0.801 140 E CB -0.338 29.408 29.700 0.076 0.000 0.750 140 E HN 0.185 8.575 8.360 0.050 0.000 0.452 141 R N -0.766 119.780 120.500 0.076 0.000 2.096 141 R HA -0.308 nan 4.340 nan 0.000 0.235 141 R C 2.697 179.148 176.300 0.252 0.000 1.127 141 R CA 3.337 59.523 56.100 0.144 0.000 0.968 141 R CB -0.223 30.087 30.300 0.017 0.000 0.861 141 R HN -0.041 8.249 8.270 0.033 0.000 0.440 142 G N -1.364 107.537 108.800 0.168 0.000 2.418 142 G HA2 -0.298 nan 3.960 nan 0.000 0.217 142 G HA3 -0.298 nan 3.960 nan 0.000 0.217 142 G C 1.077 176.111 174.900 0.224 0.000 1.158 142 G CA 1.759 46.983 45.100 0.205 0.000 0.771 142 G HN 0.100 8.445 8.290 0.093 0.000 0.545 143 E N 2.320 122.610 120.200 0.151 0.000 2.051 143 E HA -0.397 nan 4.350 nan 0.000 0.192 143 E C 2.725 179.404 176.600 0.131 0.000 0.991 143 E CA 2.595 59.066 56.400 0.118 0.000 0.799 143 E CB -0.070 29.681 29.700 0.085 0.000 0.748 143 E HN -0.362 8.073 8.360 0.124 0.000 0.449 144 G N -1.334 107.562 108.800 0.160 0.000 2.418 144 G HA2 -0.280 nan 3.960 nan 0.000 0.217 144 G HA3 -0.280 nan 3.960 nan 0.000 0.217 144 G C 0.983 175.991 174.900 0.180 0.000 1.158 144 G CA 1.871 47.064 45.100 0.155 0.000 0.771 144 G HN 0.020 8.409 8.290 0.165 0.000 0.545 145 F N 2.601 122.612 119.950 0.102 0.000 2.171 145 F HA -0.266 nan 4.527 nan 0.000 0.300 145 F C 1.504 177.373 175.800 0.115 0.000 1.090 145 F CA 2.822 60.882 58.000 0.100 0.000 1.293 145 F CB 0.348 39.473 39.000 0.209 0.000 1.013 145 F HN 0.015 8.564 8.300 0.414 0.000 0.486 146 Q N -2.269 117.606 119.800 0.124 0.000 2.170 146 Q HA -0.392 nan 4.340 nan 0.000 0.203 146 Q C 2.777 178.730 176.000 -0.078 0.000 0.976 146 Q CA 2.986 58.794 55.803 0.009 0.000 0.858 146 Q CB -0.923 27.858 28.738 0.071 0.000 0.907 146 Q HN 0.126 8.460 8.270 0.245 0.083 0.433 147 Q N -0.363 119.405 119.800 -0.054 0.000 2.050 147 Q HA -0.303 nan 4.340 nan 0.000 0.202 147 Q C 2.238 178.136 176.000 -0.170 0.000 0.980 147 Q CA 2.954 58.705 55.803 -0.086 0.000 0.840 147 Q CB -0.347 28.367 28.738 -0.040 0.000 0.898 147 Q HN -0.441 7.710 8.270 0.003 0.121 0.424 148 A N -0.361 122.350 122.820 -0.181 0.000 1.933 148 A HA -0.246 nan 4.320 nan 0.000 0.218 148 A C 2.145 179.461 177.584 -0.448 0.000 1.175 148 A CA 3.083 54.991 52.037 -0.214 0.000 0.628 148 A CB -0.735 18.200 19.000 -0.108 0.000 0.814 148 A HN -0.525 7.545 8.150 -0.134 0.000 0.444 149 V N -0.509 119.148 119.914 -0.429 0.000 2.233 149 V HA -0.519 nan 4.120 nan 0.000 0.247 149 V C 2.243 178.157 176.094 -0.300 0.000 1.050 149 V CA 4.419 66.523 62.300 -0.327 0.000 1.010 149 V CB -1.106 30.620 31.823 -0.163 0.000 0.637 149 V HN 0.006 7.863 8.190 -0.424 0.078 0.444 150 A N -1.926 120.760 122.820 -0.224 0.000 1.902 150 A HA -0.290 nan 4.320 nan 0.000 0.217 150 A C 2.139 179.564 177.584 -0.265 0.000 1.181 150 A CA 3.069 54.993 52.037 -0.188 0.000 0.623 150 A CB -0.784 18.136 19.000 -0.134 0.000 0.818 150 A HN -0.221 7.812 8.150 -0.194 0.000 0.443 151 A N -1.594 121.003 122.820 -0.370 0.000 1.898 151 A HA -0.209 nan 4.320 nan 0.000 0.216 151 A C 1.375 178.558 177.584 -0.668 0.000 1.181 151 A CA 2.557 54.284 52.037 -0.518 0.000 0.620 151 A CB 0.170 18.786 19.000 -0.641 0.000 0.819 151 A HN -0.036 7.904 8.150 -0.351 0.000 0.442 152 H N -5.549 113.213 119.070 -0.514 0.000 2.594 152 H HA 0.273 nan 4.556 nan 0.000 0.279 152 H C -0.598 174.438 175.328 -0.486 0.000 1.042 152 H CA -0.447 55.239 56.048 -0.602 0.000 1.177 152 H CB 0.907 30.029 29.762 -1.068 0.000 1.524 152 H HN -0.172 7.601 8.280 -0.680 0.099 0.537 153 K N -3.785 116.450 120.400 -0.275 0.000 3.035 153 K HA -0.379 nan 4.320 nan 0.000 0.262 153 K C -0.702 175.921 176.600 0.039 0.000 1.024 153 K CA 0.993 57.219 56.287 -0.101 0.000 0.748 153 K CB -2.713 29.759 32.500 -0.047 0.000 1.247 153 K HN -0.309 7.574 8.250 -0.320 0.175 0.482 154 F N -1.389 118.555 119.950 -0.011 0.000 2.506 154 F HA -0.049 nan 4.527 nan 0.000 0.351 154 F C 0.610 176.411 175.800 0.001 0.000 1.136 154 F CA -0.508 57.487 58.000 -0.008 0.000 1.298 154 F CB 0.388 39.364 39.000 -0.039 0.000 1.145 154 F HN -0.515 7.642 8.300 -0.221 0.010 0.593 155 N N 2.704 121.539 118.700 0.224 0.000 2.527 155 N HA 0.161 nan 4.740 nan 0.000 0.236 155 N C -1.356 174.210 175.510 0.094 0.000 0.999 155 N CA -0.702 52.421 53.050 0.121 0.000 0.935 155 N CB 1.524 40.061 38.487 0.083 0.000 1.132 155 N HN 0.486 9.001 8.380 0.226 0.000 0.511 156 V N 6.770 126.745 119.914 0.101 0.000 2.387 156 V HA 0.078 nan 4.120 nan 0.000 0.260 156 V C 0.479 176.575 176.094 0.002 0.000 1.054 156 V CA 0.569 62.919 62.300 0.084 0.000 0.967 156 V CB -0.928 30.978 31.823 0.138 0.000 1.036 156 V HN 0.639 8.893 8.190 0.107 0.000 0.481 157 L N 7.523 128.701 121.223 -0.075 0.000 2.156 157 L HA -0.083 nan 4.340 nan 0.000 0.208 157 L C 0.038 176.680 176.870 -0.381 0.000 1.095 157 L CA 1.895 56.597 54.840 -0.230 0.000 0.770 157 L CB 0.383 42.247 42.059 -0.326 0.000 0.914 157 L HN 0.848 9.043 8.230 -0.058 0.000 0.439 158 A N -5.064 117.599 122.820 -0.262 0.000 2.594 158 A HA 0.137 nan 4.320 nan 0.000 0.296 158 A C -2.406 175.128 177.584 -0.084 0.000 1.056 158 A CA -0.034 51.890 52.037 -0.189 0.000 0.693 158 A CB 2.645 21.478 19.000 -0.279 0.000 1.278 158 A HN -0.775 7.272 8.150 -0.172 0.000 0.408 159 S N -0.138 115.536 115.700 -0.043 0.000 2.614 159 S HA 0.811 nan 4.470 nan 0.000 0.288 159 S C -1.843 172.730 174.600 -0.044 0.000 1.137 159 S CA -0.639 57.541 58.200 -0.033 0.000 0.992 159 S CB 1.197 64.406 63.200 0.015 0.000 1.026 159 S HN -0.080 8.209 8.310 -0.034 0.000 0.486 160 Q N 6.354 126.111 119.800 -0.071 0.000 2.386 160 Q HA 0.512 nan 4.340 nan 0.000 0.274 160 Q C -2.670 173.263 176.000 -0.110 0.000 1.011 160 Q CA -2.451 53.309 55.803 -0.072 0.000 0.867 160 Q CB 3.465 32.173 28.738 -0.049 0.000 1.409 160 Q HN 0.318 8.533 8.270 -0.093 0.000 0.395 161 P HA 0.222 nan 4.420 nan 0.000 0.275 161 P C -1.781 175.432 177.300 -0.145 0.000 1.227 161 P CA 0.055 63.055 63.100 -0.167 0.000 0.781 161 P CB 0.473 32.077 31.700 -0.160 0.000 0.906 162 A N 2.650 125.364 122.820 -0.177 0.000 2.610 162 A HA 0.145 nan 4.320 nan 0.000 0.291 162 A C -1.269 176.239 177.584 -0.126 0.000 1.116 162 A CA -0.940 51.023 52.037 -0.123 0.000 0.963 162 A CB 1.135 20.077 19.000 -0.097 0.000 1.220 162 A HN 0.753 8.759 8.150 -0.240 0.000 0.530 163 D N -1.502 118.773 120.400 -0.208 0.000 2.751 163 D HA -0.320 nan 4.640 nan 0.000 0.233 163 D C -0.471 175.808 176.300 -0.034 0.000 1.149 163 D CA 1.150 55.041 54.000 -0.181 0.000 0.682 163 D CB -2.059 38.698 40.800 -0.070 0.000 1.068 163 D HN -0.168 7.979 8.370 -0.265 0.064 0.429 164 F N -8.036 111.878 119.950 -0.060 0.000 3.069 164 F HA -0.521 nan 4.527 nan 0.000 0.285 164 F C -1.025 174.764 175.800 -0.020 0.000 0.827 164 F CA 0.650 58.618 58.000 -0.053 0.000 1.108 164 F CB -1.827 37.159 39.000 -0.023 0.000 1.252 164 F HN -0.498 7.585 8.300 -0.321 0.024 0.483 165 D N -1.885 118.587 120.400 0.121 0.000 2.248 165 D HA 0.253 nan 4.640 nan 0.000 0.246 165 D C -0.078 176.249 176.300 0.046 0.000 1.027 165 D CA -1.644 52.405 54.000 0.082 0.000 0.853 165 D CB 2.553 43.386 40.800 0.054 0.000 1.243 165 D HN -0.682 7.689 8.370 0.058 0.034 0.462 166 R N 5.439 125.965 120.500 0.044 0.000 2.066 166 R HA -0.227 nan 4.340 nan 0.000 0.232 166 R C 1.805 178.115 176.300 0.016 0.000 1.131 166 R CA 3.668 59.785 56.100 0.028 0.000 0.955 166 R CB 0.156 30.474 30.300 0.029 0.000 0.851 166 R HN 0.586 8.888 8.270 0.054 0.000 0.432 167 I N -0.907 119.674 120.570 0.017 0.000 2.252 167 I HA -0.347 nan 4.170 nan 0.000 0.245 167 I C 1.979 178.097 176.117 0.003 0.000 1.102 167 I CA 1.914 63.220 61.300 0.010 0.000 1.385 167 I CB -0.997 37.010 38.000 0.011 0.000 1.064 167 I HN -0.595 7.722 8.210 0.024 -0.092 0.414 168 K N -0.122 120.279 120.400 0.001 0.000 2.097 168 K HA -0.308 nan 4.320 nan 0.000 0.205 168 K C 2.497 179.085 176.600 -0.019 0.000 1.050 168 K CA 3.831 60.112 56.287 -0.011 0.000 0.938 168 K CB -0.390 32.100 32.500 -0.017 0.000 0.718 168 K HN 0.225 8.829 8.250 0.008 -0.350 0.442 169 G N -0.618 108.171 108.800 -0.018 0.000 2.446 169 G HA2 -0.272 nan 3.960 nan 0.000 0.217 169 G HA3 -0.272 nan 3.960 nan 0.000 0.217 169 G C 1.127 176.016 174.900 -0.019 0.000 1.168 169 G CA 2.020 47.104 45.100 -0.027 0.000 0.771 169 G HN 0.003 8.289 8.290 -0.008 0.000 0.551 170 L N 1.498 122.716 121.223 -0.008 0.000 1.989 170 L HA -0.337 nan 4.340 nan 0.000 0.211 170 L C 1.615 178.481 176.870 -0.005 0.000 1.071 170 L CA 3.094 57.931 54.840 -0.005 0.000 0.749 170 L CB -0.322 41.737 42.059 0.000 0.000 0.890 170 L HN -0.180 8.048 8.230 -0.004 0.000 0.431 171 N N -0.847 117.849 118.700 -0.006 0.000 2.142 171 N HA -0.300 nan 4.740 nan 0.000 0.186 171 N C 2.658 178.164 175.510 -0.007 0.000 1.023 171 N CA 3.286 56.333 53.050 -0.006 0.000 0.852 171 N CB -0.098 38.385 38.487 -0.006 0.000 0.998 171 N HN -0.343 8.033 8.380 -0.006 0.000 0.424 172 V N 1.288 121.193 119.914 -0.014 0.000 2.343 172 V HA -0.379 nan 4.120 nan 0.000 0.247 172 V C 1.885 177.974 176.094 -0.008 0.000 1.051 172 V CA 4.561 66.852 62.300 -0.016 0.000 1.036 172 V CB -0.591 31.212 31.823 -0.034 0.000 0.654 172 V HN 0.449 8.628 8.190 -0.018 0.000 0.451 173 M N -0.257 119.336 119.600 -0.012 0.000 2.117 173 M HA -0.435 nan 4.480 nan 0.000 0.262 173 M C 1.708 178.013 176.300 0.009 0.000 1.065 173 M CA 2.951 58.249 55.300 -0.004 0.000 1.114 173 M CB -0.403 32.191 32.600 -0.010 0.000 1.361 173 M HN -0.187 8.092 8.290 -0.017 0.000 0.408 174 Q N -0.585 119.218 119.800 0.005 0.000 2.061 174 Q HA -0.407 nan 4.340 nan 0.000 0.204 174 Q C 2.521 178.527 176.000 0.010 0.000 0.984 174 Q CA 3.821 59.628 55.803 0.006 0.000 0.846 174 Q CB -0.435 28.304 28.738 0.003 0.000 0.902 174 Q HN 0.160 8.430 8.270 0.000 0.000 0.421 175 N N -0.195 118.511 118.700 0.010 0.000 2.142 175 N HA -0.245 nan 4.740 nan 0.000 0.186 175 N C 2.691 178.219 175.510 0.031 0.000 1.023 175 N CA 3.057 56.114 53.050 0.013 0.000 0.852 175 N CB -0.034 38.458 38.487 0.009 0.000 0.998 175 N HN -0.342 8.042 8.380 0.007 0.000 0.424 176 L N -0.030 121.227 121.223 0.056 0.000 2.141 176 L HA -0.304 nan 4.340 nan 0.000 0.209 176 L C 1.835 178.787 176.870 0.136 0.000 1.094 176 L CA 2.866 57.788 54.840 0.136 0.000 0.763 176 L CB -0.327 41.801 42.059 0.115 0.000 0.908 176 L HN 0.084 8.337 8.230 0.038 0.000 0.437 177 L N -2.454 118.810 121.223 0.068 0.000 2.046 177 L HA -0.401 nan 4.340 nan 0.000 0.208 177 L C 1.609 178.493 176.870 0.023 0.000 1.077 177 L CA 2.978 57.849 54.840 0.052 0.000 0.747 177 L CB -0.268 41.807 42.059 0.028 0.000 0.896 177 L HN 0.144 8.387 8.230 0.048 0.016 0.432 178 T N -5.914 108.640 114.554 0.000 0.000 2.833 178 T HA -0.137 nan 4.350 nan 0.000 0.269 178 T C 0.774 175.430 174.700 -0.073 0.000 1.054 178 T CA 2.404 64.488 62.100 -0.026 0.000 1.135 178 T CB 0.130 68.984 68.868 -0.025 0.000 0.869 178 T HN -0.550 7.695 8.240 0.008 0.000 0.466 179 A N 0.847 123.589 122.820 -0.131 0.000 2.147 179 A HA 0.074 nan 4.320 nan 0.000 0.211 179 A C -0.100 177.158 177.584 -0.544 0.000 1.160 179 A CA 1.071 52.907 52.037 -0.334 0.000 0.781 179 A CB 0.953 19.698 19.000 -0.425 0.000 0.842 179 A HN -0.401 7.590 8.150 -0.075 0.114 0.475 180 H N -2.850 116.220 119.070 0.001 0.000 2.511 180 H HA 0.319 nan 4.556 nan 0.000 0.228 180 H C -2.025 173.303 175.328 0.001 0.000 1.424 180 H CA -2.782 53.267 56.048 0.003 0.000 1.321 180 H CB -0.263 29.502 29.762 0.004 0.000 1.720 180 H HN -0.323 7.787 8.280 -0.029 0.152 0.512 181 P HA -0.136 nan 4.420 nan 0.000 0.230 181 P C -0.830 176.496 177.300 0.043 0.000 1.158 181 P CA 1.631 64.755 63.100 0.040 0.000 0.769 181 P CB 0.227 31.936 31.700 0.014 0.000 0.807 182 D N -4.683 115.751 120.400 0.057 0.000 2.328 182 D HA -0.124 nan 4.640 nan 0.000 0.226 182 D C 0.431 176.754 176.300 0.037 0.000 1.066 182 D CA -0.824 53.202 54.000 0.043 0.000 0.861 182 D CB -0.925 39.902 40.800 0.045 0.000 0.912 182 D HN -0.256 8.095 8.370 0.079 0.066 0.521 183 V N 0.939 120.879 119.914 0.044 0.000 2.694 183 V HA -0.230 nan 4.120 nan 0.000 0.306 183 V C -0.595 175.498 176.094 -0.000 0.000 1.054 183 V CA 0.931 63.241 62.300 0.017 0.000 1.161 183 V CB 0.253 32.086 31.823 0.017 0.000 0.916 183 V HN -0.714 7.441 8.190 0.064 0.073 0.490 184 Q N 6.626 126.413 119.800 -0.021 0.000 2.394 184 Q HA 0.241 nan 4.340 nan 0.000 0.218 184 Q C -0.487 175.487 176.000 -0.043 0.000 0.907 184 Q CA 1.210 56.994 55.803 -0.031 0.000 0.919 184 Q CB 2.284 30.997 28.738 -0.041 0.000 1.051 184 Q HN 0.454 8.705 8.270 -0.032 0.000 0.538 185 A N -3.180 119.604 122.820 -0.060 0.000 2.549 185 A HA 0.796 nan 4.320 nan 0.000 0.297 185 A C -2.735 174.831 177.584 -0.029 0.000 1.061 185 A CA -0.671 51.334 52.037 -0.053 0.000 0.690 185 A CB 3.423 22.357 19.000 -0.111 0.000 1.287 185 A HN -0.529 7.581 8.150 -0.066 0.000 0.402 186 V N 0.203 120.122 119.914 0.008 0.000 2.531 186 V HA 0.756 nan 4.120 nan 0.000 0.301 186 V C -2.185 173.957 176.094 0.079 0.000 1.034 186 V CA -1.079 61.228 62.300 0.012 0.000 0.865 186 V CB 2.976 34.794 31.823 -0.007 0.000 0.995 186 V HN 0.939 9.040 8.190 0.022 0.102 0.424 187 F N 9.135 128.983 119.950 -0.171 0.000 2.361 187 F HA 0.682 nan 4.527 nan 0.000 0.364 187 F C -2.532 173.144 175.800 -0.206 0.000 1.120 187 F CA -3.500 54.365 58.000 -0.225 0.000 1.102 187 F CB 2.055 40.702 39.000 -0.588 0.000 1.183 187 F HN 0.419 8.724 8.300 0.009 0.000 0.476 188 A N 7.479 130.055 122.820 -0.405 0.000 2.260 188 A HA 0.412 nan 4.320 nan 0.000 0.314 188 A C -1.164 175.994 177.584 -0.709 0.000 1.257 188 A CA -1.483 50.270 52.037 -0.473 0.000 0.871 188 A CB 0.980 19.877 19.000 -0.172 0.000 1.166 188 A HN 0.669 8.783 8.150 -0.061 0.000 0.522 189 Q N 1.695 121.053 119.800 -0.737 0.000 2.500 189 Q HA -0.273 nan 4.340 nan 0.000 0.213 189 Q C -1.157 174.767 176.000 -0.127 0.000 0.974 189 Q CA 2.383 57.846 55.803 -0.568 0.000 0.918 189 Q CB 0.599 29.090 28.738 -0.413 0.000 0.980 189 Q HN 0.191 8.090 8.270 -0.619 0.000 0.505 190 N N -5.741 112.948 118.700 -0.019 0.000 2.825 190 N HA 0.161 nan 4.740 nan 0.000 0.253 190 N C -0.603 174.926 175.510 0.030 0.000 1.426 190 N CA -1.003 52.062 53.050 0.024 0.000 0.851 190 N CB 2.295 40.734 38.487 -0.079 0.000 1.470 190 N HN -0.897 7.392 8.380 -0.076 0.045 0.517 191 D N 0.502 120.919 120.400 0.029 0.000 2.144 191 D HA -0.268 nan 4.640 nan 0.000 0.199 191 D C 1.468 177.782 176.300 0.023 0.000 0.984 191 D CA 3.750 57.769 54.000 0.030 0.000 0.834 191 D CB -0.207 40.610 40.800 0.029 0.000 0.955 191 D HN 0.385 8.761 8.370 0.010 0.000 0.465 192 E N -0.385 119.829 120.200 0.024 0.000 2.058 192 E HA -0.303 nan 4.350 nan 0.000 0.194 192 E C 2.458 179.075 176.600 0.028 0.000 0.997 192 E CA 2.933 59.353 56.400 0.034 0.000 0.801 192 E CB -0.567 29.165 29.700 0.053 0.000 0.746 192 E HN 0.068 8.435 8.360 0.012 0.000 0.450 193 M N -1.330 118.286 119.600 0.027 0.000 2.175 193 M HA -0.321 nan 4.480 nan 0.000 0.264 193 M C 2.093 178.383 176.300 -0.018 0.000 1.063 193 M CA 3.710 59.007 55.300 -0.004 0.000 1.119 193 M CB -0.106 32.473 32.600 -0.034 0.000 1.377 193 M HN -0.003 8.663 8.290 0.047 -0.348 0.415 194 A N 0.453 123.265 122.820 -0.012 0.000 1.908 194 A HA -0.277 nan 4.320 nan 0.000 0.218 194 A C 2.010 179.598 177.584 0.006 0.000 1.181 194 A CA 3.216 55.251 52.037 -0.004 0.000 0.627 194 A CB -0.972 18.039 19.000 0.018 0.000 0.818 194 A HN -0.083 7.994 8.150 -0.005 0.070 0.445 195 L N -3.142 118.088 121.223 0.012 0.000 2.141 195 L HA -0.393 nan 4.340 nan 0.000 0.209 195 L C 2.598 179.473 176.870 0.009 0.000 1.094 195 L CA 2.477 57.325 54.840 0.013 0.000 0.763 195 L CB -0.481 41.588 42.059 0.017 0.000 0.908 195 L HN 0.438 8.677 8.230 0.014 0.000 0.437 196 G N -1.732 107.072 108.800 0.006 0.000 2.404 196 G HA2 -0.374 nan 3.960 nan 0.000 0.215 196 G HA3 -0.374 nan 3.960 nan 0.000 0.215 196 G C 0.513 175.412 174.900 -0.001 0.000 1.174 196 G CA 1.889 46.991 45.100 0.003 0.000 0.780 196 G HN -0.141 8.077 8.290 0.007 0.077 0.537 197 A N 2.305 125.121 122.820 -0.006 0.000 1.908 197 A HA -0.256 nan 4.320 nan 0.000 0.218 197 A C 2.055 179.640 177.584 0.001 0.000 1.181 197 A CA 2.905 54.938 52.037 -0.007 0.000 0.627 197 A CB -0.843 18.148 19.000 -0.016 0.000 0.818 197 A HN 0.027 8.172 8.150 -0.010 0.000 0.445 198 L N -2.148 119.078 121.223 0.005 0.000 2.042 198 L HA -0.434 nan 4.340 nan 0.000 0.210 198 L C 2.214 179.089 176.870 0.008 0.000 1.076 198 L CA 2.891 57.736 54.840 0.009 0.000 0.749 198 L CB -0.504 41.563 42.059 0.013 0.000 0.893 198 L HN 0.109 8.342 8.230 0.005 0.000 0.432 199 R N -0.796 119.709 120.500 0.007 0.000 2.096 199 R HA -0.336 nan 4.340 nan 0.000 0.235 199 R C 1.832 178.136 176.300 0.005 0.000 1.127 199 R CA 2.297 58.401 56.100 0.007 0.000 0.968 199 R CB -1.118 29.186 30.300 0.007 0.000 0.861 199 R HN -0.381 7.814 8.270 0.007 0.079 0.440 200 A N -0.436 122.386 122.820 0.004 0.000 1.902 200 A HA -0.212 nan 4.320 nan 0.000 0.217 200 A C 2.468 180.055 177.584 0.006 0.000 1.181 200 A CA 3.033 55.072 52.037 0.004 0.000 0.623 200 A CB -0.933 18.068 19.000 0.003 0.000 0.818 200 A HN -0.249 7.824 8.150 0.003 0.079 0.443 201 L N -2.098 119.129 121.223 0.006 0.000 2.083 201 L HA -0.487 nan 4.340 nan 0.000 0.209 201 L C 2.181 179.055 176.870 0.007 0.000 1.083 201 L CA 2.838 57.682 54.840 0.008 0.000 0.752 201 L CB -0.487 41.577 42.059 0.009 0.000 0.899 201 L HN 0.133 8.366 8.230 0.006 0.000 0.433 202 Q N -0.586 119.218 119.800 0.007 0.000 2.030 202 Q HA -0.320 nan 4.340 nan 0.000 0.204 202 Q C 2.990 178.994 176.000 0.006 0.000 0.986 202 Q CA 3.335 59.142 55.803 0.007 0.000 0.843 202 Q CB -0.386 28.356 28.738 0.007 0.000 0.904 202 Q HN 0.223 8.426 8.270 0.007 0.072 0.420 203 T N 2.841 117.398 114.554 0.005 0.000 2.759 203 T HA -0.280 nan 4.350 nan 0.000 0.269 203 T C 1.219 175.922 174.700 0.004 0.000 1.042 203 T CA 3.319 65.422 62.100 0.004 0.000 1.140 203 T CB -0.356 68.514 68.868 0.004 0.000 0.864 203 T HN -0.014 8.230 8.240 0.005 0.000 0.455 204 A N -1.201 121.622 122.820 0.005 0.000 2.208 204 A HA 0.135 nan 4.320 nan 0.000 0.209 204 A C 0.168 177.755 177.584 0.005 0.000 1.161 204 A CA 0.128 52.168 52.037 0.005 0.000 0.782 204 A CB 0.208 19.212 19.000 0.006 0.000 0.816 204 A HN -0.155 7.888 8.150 0.005 0.110 0.477 205 G N -2.036 106.767 108.800 0.005 0.000 2.176 205 G HA2 -0.397 nan 3.960 nan 0.000 0.252 205 G HA3 -0.397 nan 3.960 nan 0.000 0.252 205 G C -0.419 174.484 174.900 0.006 0.000 1.024 205 G CA 0.063 45.166 45.100 0.005 0.000 0.755 205 G HN -0.524 7.592 8.290 0.005 0.178 0.507 206 K N 2.101 122.505 120.400 0.007 0.000 2.296 206 K HA 0.262 nan 4.320 nan 0.000 0.257 206 K C -0.166 176.438 176.600 0.008 0.000 1.088 206 K CA -1.505 54.787 56.287 0.008 0.000 0.980 206 K CB -0.539 31.967 32.500 0.009 0.000 1.430 206 K HN -0.072 8.156 8.250 0.007 0.027 0.441 207 S N 2.849 118.553 115.700 0.007 0.000 2.548 207 S HA 0.017 nan 4.470 nan 0.000 0.215 207 S C 0.053 174.658 174.600 0.008 0.000 0.976 207 S CA 2.016 60.221 58.200 0.008 0.000 0.908 207 S CB 0.303 63.508 63.200 0.008 0.000 0.781 207 S HN 0.362 8.676 8.310 0.007 0.000 0.519 208 D N 0.545 120.949 120.400 0.006 0.000 2.340 208 D HA -0.020 nan 4.640 nan 0.000 0.220 208 D C -1.142 175.159 176.300 0.002 0.000 1.039 208 D CA -0.066 53.937 54.000 0.004 0.000 0.866 208 D CB -0.218 40.584 40.800 0.003 0.000 0.913 208 D HN 0.119 8.439 8.370 0.006 0.054 0.523 209 V N 0.830 120.747 119.914 0.005 0.000 2.407 209 V HA 0.140 nan 4.120 nan 0.000 0.278 209 V C -0.870 175.229 176.094 0.008 0.000 1.037 209 V CA -0.963 61.339 62.300 0.003 0.000 0.900 209 V CB 0.252 32.078 31.823 0.005 0.000 0.983 209 V HN -0.664 7.458 8.190 0.007 0.072 0.459 210 M N 8.710 128.312 119.600 0.004 0.000 2.162 210 M HA 0.290 nan 4.480 nan 0.000 0.356 210 M C -1.839 174.483 176.300 0.038 0.000 1.303 210 M CA 0.537 55.849 55.300 0.019 0.000 1.116 210 M CB 1.213 33.812 32.600 -0.000 0.000 1.632 210 M HN 0.306 8.591 8.290 -0.009 0.000 0.469 211 V N 7.045 126.994 119.914 0.059 0.000 2.448 211 V HA 0.697 nan 4.120 nan 0.000 0.295 211 V C -1.681 174.484 176.094 0.118 0.000 1.025 211 V CA -1.193 61.150 62.300 0.072 0.000 0.859 211 V CB 1.491 33.342 31.823 0.047 0.000 0.988 211 V HN 0.250 8.476 8.190 0.059 0.000 0.431 212 V N 6.631 126.648 119.914 0.171 0.000 2.448 212 V HA 0.689 nan 4.120 nan 0.000 0.295 212 V C -0.956 175.298 176.094 0.267 0.000 1.025 212 V CA -1.809 60.630 62.300 0.232 0.000 0.859 212 V CB 2.154 34.159 31.823 0.303 0.000 0.988 212 V HN 0.927 9.222 8.190 0.174 0.000 0.431 213 G N 5.175 114.089 108.800 0.190 0.000 2.702 213 G HA2 0.839 nan 3.960 nan 0.000 0.254 213 G HA3 0.839 nan 3.960 nan 0.000 0.254 213 G C -2.653 172.425 174.900 0.297 0.000 1.380 213 G CA -1.919 43.287 45.100 0.178 0.000 1.042 213 G HN 0.518 8.889 8.290 0.135 0.000 0.557 214 F N -1.990 117.982 119.950 0.038 0.000 2.639 214 F HA 0.209 nan 4.527 nan 0.000 0.326 214 F C -2.710 173.050 175.800 -0.067 0.000 1.150 214 F CA -0.402 57.615 58.000 0.029 0.000 1.057 214 F CB 2.955 41.992 39.000 0.062 0.000 1.300 214 F HN -0.379 8.251 8.300 0.193 -0.214 0.486 215 D N 3.409 123.854 120.400 0.074 0.000 1.874 215 D HA -0.135 nan 4.640 nan 0.000 0.249 215 D C 0.285 176.611 176.300 0.043 0.000 0.589 215 D CA 1.208 55.254 54.000 0.077 0.000 1.013 215 D CB 0.533 41.356 40.800 0.038 0.000 1.484 215 D HN 1.124 9.265 8.370 -0.186 0.117 0.774 216 G N 0.061 108.862 108.800 0.001 0.000 2.225 216 G HA2 -0.472 nan 3.960 nan 0.000 0.264 216 G HA3 -0.472 nan 3.960 nan 0.000 0.264 216 G C 0.123 175.033 174.900 0.017 0.000 1.060 216 G CA 0.674 45.768 45.100 -0.010 0.000 0.833 216 G HN -0.598 7.828 8.290 -0.002 -0.138 0.498 217 T N -2.459 112.117 114.554 0.036 0.000 2.748 217 T HA 0.146 nan 4.350 nan 0.000 0.304 217 T C -0.692 174.014 174.700 0.011 0.000 1.041 217 T CA -2.195 59.925 62.100 0.033 0.000 1.033 217 T CB 0.005 68.899 68.868 0.043 0.000 0.995 217 T HN -0.378 8.138 8.240 0.041 -0.252 0.536 218 P HA -0.241 nan 4.420 nan 0.000 0.215 218 P C 1.072 178.374 177.300 0.004 0.000 1.157 218 P CA 3.109 66.209 63.100 -0.000 0.000 0.874 218 P CB -0.066 31.632 31.700 -0.002 0.000 0.790 219 D N -3.175 117.231 120.400 0.009 0.000 2.144 219 D HA -0.239 nan 4.640 nan 0.000 0.200 219 D C 2.468 178.775 176.300 0.011 0.000 0.978 219 D CA 3.121 57.127 54.000 0.011 0.000 0.833 219 D CB -1.076 39.734 40.800 0.016 0.000 0.961 219 D HN 0.107 8.484 8.370 0.012 0.000 0.470 220 G N -0.286 108.521 108.800 0.013 0.000 2.418 220 G HA2 -0.288 nan 3.960 nan 0.000 0.217 220 G HA3 -0.288 nan 3.960 nan 0.000 0.217 220 G C 1.257 176.158 174.900 0.003 0.000 1.158 220 G CA 1.820 46.927 45.100 0.012 0.000 0.771 220 G HN -0.336 7.884 8.290 0.015 0.080 0.545 221 E N 1.417 121.615 120.200 -0.003 0.000 2.107 221 E HA -0.292 nan 4.350 nan 0.000 0.191 221 E C 2.001 178.598 176.600 -0.006 0.000 0.982 221 E CA 2.762 59.156 56.400 -0.010 0.000 0.809 221 E CB -0.096 29.595 29.700 -0.014 0.000 0.756 221 E HN 0.101 8.461 8.360 -0.000 0.000 0.459 222 K N 0.186 120.586 120.400 -0.001 0.000 2.057 222 K HA -0.305 nan 4.320 nan 0.000 0.207 222 K C 2.054 178.656 176.600 0.004 0.000 1.049 222 K CA 3.208 59.495 56.287 0.001 0.000 0.931 222 K CB -0.089 32.413 32.500 0.003 0.000 0.714 222 K HN -0.157 8.093 8.250 -0.000 0.000 0.440 223 A N -2.151 120.673 122.820 0.007 0.000 1.972 223 A HA -0.175 nan 4.320 nan 0.000 0.219 223 A C 2.657 180.248 177.584 0.012 0.000 1.169 223 A CA 2.998 55.041 52.037 0.011 0.000 0.635 223 A CB -0.778 18.231 19.000 0.014 0.000 0.810 223 A HN -0.389 7.766 8.150 0.007 0.000 0.446 224 V N -0.524 119.394 119.914 0.007 0.000 2.358 224 V HA -0.405 nan 4.120 nan 0.000 0.246 224 V C 2.703 178.801 176.094 0.006 0.000 1.047 224 V CA 4.420 66.723 62.300 0.006 0.000 1.035 224 V CB -0.789 31.028 31.823 -0.010 0.000 0.658 224 V HN -0.361 7.729 8.190 0.003 0.102 0.452 225 N N 0.121 118.822 118.700 0.001 0.000 2.244 225 N HA -0.169 nan 4.740 nan 0.000 0.183 225 N C 1.353 176.867 175.510 0.006 0.000 1.016 225 N CA 2.574 55.626 53.050 0.002 0.000 0.866 225 N CB -0.469 38.017 38.487 -0.001 0.000 0.980 225 N HN 0.045 8.352 8.380 -0.001 0.072 0.430 226 D N -3.266 117.138 120.400 0.008 0.000 2.349 226 D HA 0.056 nan 4.640 nan 0.000 0.224 226 D C 0.841 177.148 176.300 0.013 0.000 1.029 226 D CA 0.284 54.290 54.000 0.009 0.000 0.879 226 D CB -0.368 40.437 40.800 0.009 0.000 0.906 226 D HN -0.112 8.056 8.370 0.007 0.206 0.528 227 G N -1.838 106.972 108.800 0.016 0.000 2.184 227 G HA2 -0.446 nan 3.960 nan 0.000 0.264 227 G HA3 -0.446 nan 3.960 nan 0.000 0.264 227 G C 0.570 175.484 174.900 0.024 0.000 0.975 227 G CA 0.933 46.046 45.100 0.021 0.000 0.642 227 G HN -0.227 7.860 8.290 0.015 0.212 0.536 228 K N -0.412 120.001 120.400 0.022 0.000 2.098 228 K HA -0.076 nan 4.320 nan 0.000 0.203 228 K C 0.152 176.770 176.600 0.030 0.000 1.051 228 K CA 1.390 57.690 56.287 0.022 0.000 0.957 228 K CB 0.603 33.114 32.500 0.018 0.000 0.738 228 K HN -0.271 7.928 8.250 0.018 0.062 0.447 229 L N -0.498 120.744 121.223 0.032 0.000 2.289 229 L HA -0.075 nan 4.340 nan 0.000 0.285 229 L C -0.772 176.132 176.870 0.057 0.000 1.049 229 L CA -1.067 53.798 54.840 0.042 0.000 0.804 229 L CB 0.833 42.912 42.059 0.033 0.000 1.195 229 L HN -0.590 7.537 8.230 0.026 0.119 0.428 230 A N 2.950 125.823 122.820 0.088 0.000 1.969 230 A HA -0.073 nan 4.320 nan 0.000 0.218 230 A C -1.319 176.345 177.584 0.134 0.000 1.169 230 A CA 2.132 54.255 52.037 0.143 0.000 0.635 230 A CB 0.794 19.915 19.000 0.201 0.000 0.810 230 A HN 0.395 8.598 8.150 0.089 0.000 0.445 231 A N -7.777 115.084 122.820 0.067 0.000 2.549 231 A HA 0.343 nan 4.320 nan 0.000 0.291 231 A C -2.750 174.815 177.584 -0.033 0.000 1.034 231 A CA 0.281 52.276 52.037 -0.070 0.000 0.655 231 A CB 1.651 20.457 19.000 -0.324 0.000 1.299 231 A HN -0.843 7.338 8.150 0.087 0.020 0.427 232 T N -1.027 113.472 114.554 -0.092 0.000 2.923 232 T HA 0.570 nan 4.350 nan 0.000 0.311 232 T C -2.077 172.516 174.700 -0.178 0.000 1.183 232 T CA -0.980 61.077 62.100 -0.071 0.000 1.020 232 T CB 2.462 71.307 68.868 -0.038 0.000 1.165 232 T HN 0.048 8.199 8.240 -0.147 0.000 0.482 233 I N 5.158 125.552 120.570 -0.293 0.000 2.291 233 I HA 0.521 nan 4.170 nan 0.000 0.292 233 I C -0.867 174.972 176.117 -0.464 0.000 1.064 233 I CA -2.926 58.073 61.300 -0.501 0.000 1.269 233 I CB -1.344 36.057 38.000 -0.998 0.000 1.418 233 I HN -0.102 7.962 8.210 -0.243 0.000 0.485 234 A N 9.470 132.135 122.820 -0.258 0.000 2.409 234 A HA 0.178 nan 4.320 nan 0.000 0.262 234 A C -1.446 176.072 177.584 -0.111 0.000 1.113 234 A CA -0.505 51.444 52.037 -0.145 0.000 0.790 234 A CB 0.325 19.271 19.000 -0.089 0.000 1.046 234 A HN 0.959 8.975 8.150 -0.223 0.000 0.496 235 Q N 3.641 123.436 119.800 -0.008 0.000 2.194 235 Q HA 0.283 nan 4.340 nan 0.000 0.245 235 Q C -0.614 175.427 176.000 0.069 0.000 0.993 235 Q CA -0.952 54.902 55.803 0.086 0.000 0.930 235 Q CB 2.271 31.176 28.738 0.277 0.000 1.238 235 Q HN 0.269 8.429 8.270 0.027 0.127 0.486 236 L N 0.471 121.728 121.223 0.056 0.000 2.599 236 L HA 0.470 nan 4.340 nan 0.000 0.241 236 L C -0.939 175.884 176.870 -0.079 0.000 1.207 236 L CA -2.992 51.839 54.840 -0.015 0.000 0.987 236 L CB -0.395 41.654 42.059 -0.018 0.000 1.318 236 L HN 0.500 8.780 8.230 0.083 0.000 0.458 237 P HA -0.301 nan 4.420 nan 0.000 0.216 237 P C 0.721 177.836 177.300 -0.309 0.000 1.153 237 P CA 3.019 65.808 63.100 -0.517 0.000 0.858 237 P CB -0.177 30.888 31.700 -1.059 0.000 0.789 238 D N -3.357 116.914 120.400 -0.215 0.000 2.144 238 D HA -0.339 nan 4.640 nan 0.000 0.199 238 D C 2.019 178.257 176.300 -0.103 0.000 0.984 238 D CA 3.159 57.074 54.000 -0.141 0.000 0.834 238 D CB -1.522 39.216 40.800 -0.104 0.000 0.955 238 D HN 0.579 8.826 8.370 -0.204 0.000 0.465 239 Q N -0.348 119.399 119.800 -0.089 0.000 2.172 239 Q HA -0.172 nan 4.340 nan 0.000 0.200 239 Q C 2.845 178.804 176.000 -0.068 0.000 0.964 239 Q CA 2.421 58.184 55.803 -0.067 0.000 0.855 239 Q CB 0.047 28.756 28.738 -0.049 0.000 0.918 239 Q HN -0.730 7.484 8.270 -0.093 0.000 0.444 240 I N 0.472 120.999 120.570 -0.072 0.000 2.226 240 I HA -0.518 nan 4.170 nan 0.000 0.245 240 I C 1.927 178.009 176.117 -0.058 0.000 1.100 240 I CA 3.911 65.180 61.300 -0.052 0.000 1.374 240 I CB -0.296 37.687 38.000 -0.028 0.000 1.057 240 I HN 0.128 8.197 8.210 -0.090 0.087 0.413 241 G N -1.722 107.032 108.800 -0.076 0.000 2.418 241 G HA2 -0.358 nan 3.960 nan 0.000 0.217 241 G HA3 -0.358 nan 3.960 nan 0.000 0.217 241 G C 0.540 175.405 174.900 -0.058 0.000 1.158 241 G CA 1.983 47.047 45.100 -0.060 0.000 0.771 241 G HN -0.025 8.201 8.290 -0.107 0.000 0.545 242 A N 1.689 124.471 122.820 -0.064 0.000 1.898 242 A HA -0.187 nan 4.320 nan 0.000 0.216 242 A C 1.695 179.232 177.584 -0.078 0.000 1.181 242 A CA 2.840 54.841 52.037 -0.060 0.000 0.620 242 A CB -0.622 18.345 19.000 -0.055 0.000 0.819 242 A HN -0.001 8.107 8.150 -0.070 0.000 0.442 243 K N -0.741 119.602 120.400 -0.096 0.000 2.103 243 K HA -0.267 nan 4.320 nan 0.000 0.207 243 K C 2.472 178.981 176.600 -0.151 0.000 1.048 243 K CA 2.259 58.457 56.287 -0.148 0.000 0.930 243 K CB -0.427 31.981 32.500 -0.155 0.000 0.716 243 K HN 0.089 8.181 8.250 -0.085 0.108 0.444 244 G N -1.954 106.789 108.800 -0.096 0.000 2.440 244 G HA2 -0.295 nan 3.960 nan 0.000 0.218 244 G HA3 -0.295 nan 3.960 nan 0.000 0.218 244 G C 1.415 176.261 174.900 -0.089 0.000 1.154 244 G CA 2.246 47.302 45.100 -0.073 0.000 0.767 244 G HN -0.206 8.033 8.290 -0.079 0.004 0.552 245 V N 2.471 122.332 119.914 -0.088 0.000 2.453 245 V HA -0.371 nan 4.120 nan 0.000 0.247 245 V C 1.751 177.784 176.094 -0.101 0.000 1.048 245 V CA 3.526 65.763 62.300 -0.105 0.000 1.049 245 V CB -0.761 31.023 31.823 -0.065 0.000 0.672 245 V HN -0.535 7.529 8.190 -0.076 0.081 0.457 246 E N -0.837 119.313 120.200 -0.084 0.000 2.058 246 E HA -0.442 nan 4.350 nan 0.000 0.194 246 E C 2.135 178.679 176.600 -0.093 0.000 0.997 246 E CA 3.849 60.204 56.400 -0.075 0.000 0.801 246 E CB 0.024 29.664 29.700 -0.100 0.000 0.746 246 E HN 0.326 8.633 8.360 -0.088 0.000 0.450 247 T N 1.293 115.765 114.554 -0.137 0.000 2.788 247 T HA -0.227 nan 4.350 nan 0.000 0.268 247 T C 1.776 176.440 174.700 -0.061 0.000 1.044 247 T CA 4.380 66.414 62.100 -0.110 0.000 1.139 247 T CB -0.655 68.139 68.868 -0.124 0.000 0.867 247 T HN 0.067 8.211 8.240 -0.161 0.000 0.454 248 A N 1.219 123.982 122.820 -0.096 0.000 1.902 248 A HA -0.309 nan 4.320 nan 0.000 0.217 248 A C 1.453 178.954 177.584 -0.138 0.000 1.181 248 A CA 3.238 55.197 52.037 -0.131 0.000 0.623 248 A CB -0.808 18.064 19.000 -0.213 0.000 0.818 248 A HN -0.175 7.808 8.150 -0.110 0.101 0.443 249 D N -1.660 118.669 120.400 -0.118 0.000 2.084 249 D HA -0.324 nan 4.640 nan 0.000 0.194 249 D C 2.266 178.595 176.300 0.048 0.000 0.990 249 D CA 3.374 57.387 54.000 0.020 0.000 0.826 249 D CB 0.104 40.985 40.800 0.135 0.000 0.971 249 D HN -0.166 8.051 8.370 -0.121 0.081 0.453 250 K N -0.835 119.578 120.400 0.021 0.000 2.032 250 K HA -0.390 nan 4.320 nan 0.000 0.209 250 K C 2.549 179.169 176.600 0.032 0.000 1.048 250 K CA 3.303 59.608 56.287 0.030 0.000 0.927 250 K CB -0.017 32.499 32.500 0.026 0.000 0.712 250 K HN -0.563 7.687 8.250 -0.001 0.000 0.441 251 V N -0.258 119.668 119.914 0.021 0.000 2.282 251 V HA -0.339 nan 4.120 nan 0.000 0.249 251 V C 2.904 179.011 176.094 0.023 0.000 1.057 251 V CA 4.168 66.481 62.300 0.022 0.000 1.032 251 V CB -0.820 31.010 31.823 0.011 0.000 0.645 251 V HN -0.283 7.912 8.190 0.008 0.000 0.447 252 L N -1.045 120.191 121.223 0.022 0.000 2.131 252 L HA -0.350 nan 4.340 nan 0.000 0.210 252 L C 1.732 178.635 176.870 0.056 0.000 1.092 252 L CA 2.776 57.642 54.840 0.043 0.000 0.759 252 L CB -0.298 41.804 42.059 0.071 0.000 0.903 252 L HN -0.185 8.048 8.230 0.006 0.000 0.435 253 K N -3.102 117.334 120.400 0.059 0.000 2.525 253 K HA -0.066 nan 4.320 nan 0.000 0.192 253 K C 0.334 176.957 176.600 0.038 0.000 1.029 253 K CA 0.183 56.501 56.287 0.051 0.000 1.029 253 K CB 0.126 32.658 32.500 0.053 0.000 0.814 253 K HN -0.193 7.975 8.250 0.058 0.117 0.503 254 G N -1.689 107.132 108.800 0.035 0.000 2.179 254 G HA2 -0.439 nan 3.960 nan 0.000 0.260 254 G HA3 -0.439 nan 3.960 nan 0.000 0.260 254 G C -0.268 174.650 174.900 0.030 0.000 0.977 254 G CA 0.118 45.236 45.100 0.029 0.000 0.641 254 G HN -0.306 7.794 8.290 0.036 0.211 0.533 255 E N 0.495 120.715 120.200 0.034 0.000 2.354 255 E HA -0.061 nan 4.350 nan 0.000 0.269 255 E C -0.569 176.056 176.600 0.042 0.000 1.036 255 E CA -0.184 56.238 56.400 0.036 0.000 0.876 255 E CB 0.756 30.480 29.700 0.039 0.000 1.009 255 E HN -0.280 8.032 8.360 0.036 0.070 0.416 256 K N 2.063 122.488 120.400 0.042 0.000 2.154 256 K HA 0.068 nan 4.320 nan 0.000 0.264 256 K C -0.856 175.786 176.600 0.071 0.000 1.008 256 K CA -0.008 56.307 56.287 0.047 0.000 0.937 256 K CB 1.006 33.526 32.500 0.035 0.000 1.002 256 K HN 0.122 8.395 8.250 0.038 0.000 0.469 257 V N -3.893 116.073 119.914 0.086 0.000 3.074 257 V HA 0.382 nan 4.120 nan 0.000 0.314 257 V C -0.617 175.522 176.094 0.075 0.000 1.117 257 V CA -2.743 59.651 62.300 0.156 0.000 1.014 257 V CB 1.936 33.898 31.823 0.232 0.000 1.057 257 V HN -0.131 8.100 8.190 0.068 0.000 0.438 258 Q N 1.150 120.940 119.800 -0.016 0.000 2.394 258 Q HA 0.129 nan 4.340 nan 0.000 0.248 258 Q C 1.485 177.322 176.000 -0.272 0.000 0.992 258 Q CA -0.616 55.001 55.803 -0.311 0.000 0.888 258 Q CB 0.977 29.257 28.738 -0.763 0.000 1.257 258 Q HN 0.160 8.544 8.270 0.191 0.000 0.462 259 A N 2.523 125.238 122.820 -0.176 0.000 2.119 259 A HA -0.159 nan 4.320 nan 0.000 0.217 259 A C -0.033 177.511 177.584 -0.067 0.000 1.153 259 A CA 1.965 53.959 52.037 -0.072 0.000 0.692 259 A CB 0.290 19.269 19.000 -0.034 0.000 0.799 259 A HN 0.493 8.547 8.150 -0.160 0.000 0.458 260 K N -3.580 116.690 120.400 -0.216 0.000 2.535 260 K HA 0.442 nan 4.320 nan 0.000 0.251 260 K C -2.008 174.397 176.600 -0.325 0.000 0.942 260 K CA -0.970 55.237 56.287 -0.133 0.000 0.798 260 K CB 2.507 34.987 32.500 -0.035 0.000 1.267 260 K HN -0.699 7.288 8.250 -0.357 0.048 0.434 261 Y N 3.406 123.698 120.300 -0.014 0.000 2.338 261 Y HA 0.347 nan 4.550 nan 0.000 0.328 261 Y C -2.177 173.701 175.900 -0.036 0.000 0.965 261 Y CA -2.532 55.556 58.100 -0.021 0.000 1.208 261 Y CB 1.940 40.385 38.460 -0.025 0.000 1.132 261 Y HN 0.595 8.920 8.280 0.075 0.000 0.469 262 P HA 0.384 nan 4.420 nan 0.000 0.281 262 P C -1.801 175.543 177.300 0.073 0.000 1.249 262 P CA -0.514 62.629 63.100 0.071 0.000 0.810 262 P CB 0.858 32.591 31.700 0.056 0.000 1.008 263 V N 1.287 121.234 119.914 0.056 0.000 2.656 263 V HA 0.241 nan 4.120 nan 0.000 0.307 263 V C -0.894 175.227 176.094 0.044 0.000 1.051 263 V CA -1.221 61.106 62.300 0.045 0.000 0.893 263 V CB 2.336 34.183 31.823 0.039 0.000 0.999 263 V HN -0.229 7.994 8.190 0.056 0.000 0.426 264 D N 4.640 125.058 120.400 0.030 0.000 2.362 264 D HA 0.025 nan 4.640 nan 0.000 0.242 264 D C 0.085 176.392 176.300 0.012 0.000 1.132 264 D CA 0.808 54.821 54.000 0.021 0.000 0.907 264 D CB 0.753 41.558 40.800 0.009 0.000 1.195 264 D HN 0.193 8.577 8.370 0.023 0.000 0.429 265 L N -0.494 120.728 121.223 -0.001 0.000 2.334 265 L HA 0.412 nan 4.340 nan 0.000 0.270 265 L C -0.967 175.865 176.870 -0.063 0.000 1.018 265 L CA -1.141 53.674 54.840 -0.042 0.000 0.811 265 L CB 1.877 43.907 42.059 -0.048 0.000 1.271 265 L HN -0.123 8.111 8.230 0.007 0.000 0.443 266 K N 2.107 122.446 120.400 -0.103 0.000 2.535 266 K HA 0.259 nan 4.320 nan 0.000 0.250 266 K C -2.024 174.491 176.600 -0.142 0.000 0.948 266 K CA -0.970 55.258 56.287 -0.098 0.000 0.796 266 K CB 3.579 36.034 32.500 -0.075 0.000 1.216 266 K HN -0.022 8.146 8.250 -0.137 0.000 0.432 267 L N 5.333 126.471 121.223 -0.141 0.000 2.410 267 L HA 0.312 nan 4.340 nan 0.000 0.273 267 L C -1.142 175.619 176.870 -0.181 0.000 1.152 267 L CA 0.496 55.222 54.840 -0.191 0.000 0.855 267 L CB 0.596 42.533 42.059 -0.204 0.000 1.129 267 L HN 0.230 8.393 8.230 -0.111 0.000 0.463 268 V N 8.748 128.543 119.914 -0.198 0.000 2.409 268 V HA 0.342 nan 4.120 nan 0.000 0.291 268 V C -1.591 174.396 176.094 -0.178 0.000 1.020 268 V CA -0.705 61.504 62.300 -0.152 0.000 0.848 268 V CB 1.245 33.002 31.823 -0.110 0.000 0.990 268 V HN 0.735 8.793 8.190 -0.221 0.000 0.430 269 V N 0.294 120.124 119.914 -0.141 0.000 3.102 269 V HA 0.511 nan 4.120 nan 0.000 0.312 269 V C -1.380 174.689 176.094 -0.042 0.000 1.135 269 V CA -3.443 58.792 62.300 -0.108 0.000 1.022 269 V CB 2.422 34.171 31.823 -0.123 0.000 1.056 269 V HN 0.088 8.211 8.190 -0.112 0.000 0.436 270 K N 1.588 121.984 120.400 -0.008 0.000 2.382 270 K HA -0.062 nan 4.320 nan 0.000 0.275 270 K C -0.305 176.298 176.600 0.005 0.000 1.009 270 K CA 1.265 57.553 56.287 0.001 0.000 0.970 270 K CB 0.408 32.917 32.500 0.015 0.000 0.934 270 K HN 0.381 8.636 8.250 0.008 0.000 0.479 271 Q N 0.000 119.800 119.800 0.000 0.000 2.315 271 Q HA 0.000 nan 4.340 nan 0.000 0.214 271 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 271 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 271 Q HN 0.000 8.268 8.270 -0.003 0.000 0.481