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 2r1a_1_B DATA FIRST_RESID 29 DATA SEQUENCE TGDTDQPIHI ESDQQSLDMQ GNVVTFTGNV IVTQGTIKIN ADKVVVTRPG DATA SEQUENCE XXXXKEVIDG YGKPATFYQM QDNGKPVEGH ASQMHYELAK DFVVLTGNAY DATA SEQUENCE LQQVDSNIKG DKITYLVKEQ KMQAFSDKGK RVTTVLVP 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.723 174.700 0.038 0.000 1.109 29 T CA 0.000 62.123 62.100 0.039 0.000 1.349 29 T CB 0.000 68.887 68.868 0.031 0.000 0.612 30 G N 0.802 109.623 108.800 0.035 0.000 4.831 30 G HA2 0.428 4.396 3.960 0.014 0.000 0.231 30 G HA3 0.428 4.396 3.960 0.014 0.000 0.231 30 G C -0.129 174.789 174.900 0.029 0.000 1.006 30 G CA -0.126 44.994 45.100 0.033 0.000 0.792 30 G HN 0.203 nan 8.290 nan 0.000 0.546 31 D N 0.182 120.603 120.400 0.034 0.000 2.259 31 D HA -0.016 4.633 4.640 0.014 0.000 0.216 31 D C 2.819 179.133 176.300 0.023 0.000 0.961 31 D CA 1.656 55.667 54.000 0.018 0.000 0.878 31 D CB 0.269 41.070 40.800 0.002 0.000 1.009 31 D HN 0.358 nan 8.370 nan 0.000 0.490 32 T N -1.439 113.145 114.554 0.050 0.000 2.962 32 T HA -0.101 4.257 4.350 0.014 0.000 0.270 32 T C 0.707 175.441 174.700 0.056 0.000 1.088 32 T CA 0.733 62.872 62.100 0.065 0.000 1.127 32 T CB -0.213 68.732 68.868 0.128 0.000 0.883 32 T HN -0.163 nan 8.240 nan 0.000 0.493 33 D N 1.865 122.294 120.400 0.048 0.000 2.519 33 D HA 0.185 4.834 4.640 0.014 0.000 0.238 33 D C 0.141 176.462 176.300 0.036 0.000 1.192 33 D CA 0.081 54.105 54.000 0.041 0.000 0.835 33 D CB 0.022 40.844 40.800 0.036 0.000 0.975 33 D HN 0.425 nan 8.370 nan 0.000 0.490 34 Q N 0.391 120.212 119.800 0.036 0.000 2.375 34 Q HA 0.387 4.736 4.340 0.014 0.000 0.271 34 Q C -2.509 173.524 176.000 0.054 0.000 1.074 34 Q CA -2.274 53.553 55.803 0.040 0.000 0.808 34 Q CB 1.655 30.409 28.738 0.027 0.000 1.327 34 Q HN -0.051 nan 8.270 nan 0.000 0.441 35 P HA -0.021 nan 4.420 nan 0.000 0.266 35 P C -0.607 176.780 177.300 0.145 0.000 1.180 35 P CA 0.356 63.509 63.100 0.088 0.000 0.765 35 P CB 0.349 32.117 31.700 0.114 0.000 0.806 36 I N 2.708 123.324 120.570 0.076 0.000 2.405 36 I HA 0.158 4.337 4.170 0.014 0.000 0.280 36 I C 0.504 176.637 176.117 0.027 0.000 1.027 36 I CA -0.014 61.323 61.300 0.062 0.000 1.161 36 I CB 0.213 38.215 38.000 0.004 0.000 1.300 36 I HN 0.288 nan 8.210 nan 0.000 0.463 37 H N 6.969 125.995 119.070 -0.073 0.000 2.969 37 H HA 0.356 4.920 4.556 0.014 0.000 0.269 37 H C -0.297 174.952 175.328 -0.131 0.000 1.223 37 H CA -0.541 55.459 56.048 -0.079 0.000 1.400 37 H CB 0.586 30.312 29.762 -0.060 0.000 1.500 37 H HN 0.373 nan 8.280 nan 0.000 0.486 38 I N 2.251 122.742 120.570 -0.132 0.000 2.532 38 I HA 0.066 4.244 4.170 0.014 0.000 0.292 38 I C 0.614 176.636 176.117 -0.159 0.000 1.014 38 I CA 0.045 61.178 61.300 -0.280 0.000 1.340 38 I CB 1.157 38.701 38.000 -0.760 0.000 1.422 38 I HN 0.509 nan 8.210 nan 0.000 0.528 39 E N 4.381 124.501 120.200 -0.134 0.000 2.216 39 E HA 0.539 4.898 4.350 0.014 0.000 0.260 39 E C -1.527 175.056 176.600 -0.027 0.000 0.880 39 E CA -0.250 56.121 56.400 -0.048 0.000 0.765 39 E CB 1.616 31.302 29.700 -0.025 0.000 1.174 39 E HN 0.623 nan 8.360 nan 0.000 0.417 40 S N 2.909 118.632 115.700 0.039 0.000 2.667 40 S HA 0.317 4.795 4.470 0.014 0.000 0.292 40 S C -0.107 174.540 174.600 0.077 0.000 1.126 40 S CA -0.525 57.728 58.200 0.088 0.000 0.881 40 S CB 1.520 64.858 63.200 0.229 0.000 1.132 40 S HN 0.534 nan 8.310 nan 0.000 0.492 41 D N 0.825 121.269 120.400 0.072 0.000 2.149 41 D HA 0.183 4.831 4.640 0.014 0.000 0.206 41 D C 0.644 176.977 176.300 0.055 0.000 0.967 41 D CA 1.383 55.414 54.000 0.052 0.000 0.848 41 D CB 0.053 40.876 40.800 0.039 0.000 0.998 41 D HN 0.410 nan 8.370 nan 0.000 0.474 42 Q N -0.695 119.145 119.800 0.067 0.000 3.207 42 Q HA 0.603 4.951 4.340 0.014 0.000 0.224 42 Q C -0.955 175.080 176.000 0.059 0.000 1.062 42 Q CA -0.667 55.164 55.803 0.046 0.000 0.789 42 Q CB 1.054 29.804 28.738 0.021 0.000 2.631 42 Q HN 0.055 nan 8.270 nan 0.000 0.409 43 Q N -2.255 117.534 119.800 -0.018 0.000 2.980 43 Q HA 0.531 4.879 4.340 0.014 0.000 0.257 43 Q C -1.891 174.003 176.000 -0.178 0.000 0.964 43 Q CA -0.437 55.275 55.803 -0.150 0.000 0.850 43 Q CB -0.128 28.504 28.738 -0.176 0.000 2.032 43 Q HN 0.350 nan 8.270 nan 0.000 0.542 44 S N 1.046 116.581 115.700 -0.275 0.000 2.614 44 S HA 0.671 5.150 4.470 0.014 0.000 0.275 44 S C -1.725 172.742 174.600 -0.221 0.000 1.161 44 S CA -0.713 57.373 58.200 -0.190 0.000 0.969 44 S CB 1.292 64.413 63.200 -0.132 0.000 1.059 44 S HN 0.602 nan 8.310 nan 0.000 0.482 45 L N 3.307 124.438 121.223 -0.153 0.000 2.294 45 L HA 0.466 4.814 4.340 0.014 0.000 0.283 45 L C -0.801 176.022 176.870 -0.078 0.000 1.015 45 L CA -0.346 54.419 54.840 -0.124 0.000 0.831 45 L CB 0.798 42.798 42.059 -0.098 0.000 1.217 45 L HN 0.592 nan 8.230 nan 0.000 0.420 46 D N 5.496 125.856 120.400 -0.067 0.000 2.441 46 D HA 0.137 4.786 4.640 0.014 0.000 0.221 46 D C 0.957 177.239 176.300 -0.031 0.000 1.156 46 D CA -0.317 53.657 54.000 -0.043 0.000 0.896 46 D CB 1.186 41.963 40.800 -0.038 0.000 1.028 46 D HN 0.592 nan 8.370 nan 0.000 0.509 47 M N 2.471 122.056 119.600 -0.026 0.000 2.279 47 M HA -0.183 4.305 4.480 0.014 0.000 0.264 47 M C 2.471 178.765 176.300 -0.010 0.000 1.062 47 M CA 1.562 56.852 55.300 -0.017 0.000 1.099 47 M CB -0.206 32.385 32.600 -0.015 0.000 1.394 47 M HN 0.409 nan 8.290 nan 0.000 0.426 48 Q N 0.875 120.668 119.800 -0.011 0.000 2.436 48 Q HA 0.178 4.527 4.340 0.014 0.000 0.209 48 Q C 1.759 177.757 176.000 -0.004 0.000 0.965 48 Q CA 1.292 57.091 55.803 -0.007 0.000 0.910 48 Q CB -1.270 27.464 28.738 -0.007 0.000 0.980 48 Q HN 0.697 nan 8.270 nan 0.000 0.491 49 G N 1.358 110.154 108.800 -0.006 0.000 2.679 49 G HA2 0.121 4.089 3.960 0.014 0.000 0.185 49 G HA3 0.121 4.089 3.960 0.014 0.000 0.185 49 G C 0.245 175.147 174.900 0.005 0.000 1.656 49 G CA 0.231 45.330 45.100 -0.002 0.000 0.892 49 G HN 0.606 nan 8.290 nan 0.000 0.389 50 N N -0.563 118.142 118.700 0.008 0.000 2.529 50 N HA 0.447 5.195 4.740 0.014 0.000 0.278 50 N C -0.778 174.733 175.510 0.002 0.000 1.146 50 N CA -0.293 52.758 53.050 0.002 0.000 0.980 50 N CB 2.242 40.735 38.487 0.009 0.000 1.124 50 N HN 0.077 nan 8.380 nan 0.000 0.458 51 V N 1.487 121.391 119.914 -0.016 0.000 2.384 51 V HA 0.131 4.259 4.120 0.014 0.000 0.257 51 V C -0.469 175.589 176.094 -0.061 0.000 0.969 51 V CA -0.716 61.572 62.300 -0.020 0.000 0.910 51 V CB 0.524 32.336 31.823 -0.018 0.000 1.150 51 V HN 0.457 nan 8.190 nan 0.000 0.481 52 V N 2.074 121.947 119.914 -0.067 0.000 2.364 52 V HA 0.158 4.287 4.120 0.014 0.000 0.252 52 V C 1.032 176.941 176.094 -0.308 0.000 1.075 52 V CA 0.268 62.453 62.300 -0.192 0.000 1.033 52 V CB -0.084 31.663 31.823 -0.127 0.000 1.116 52 V HN 0.722 nan 8.190 nan 0.000 0.488 53 T N 5.413 119.759 114.554 -0.347 0.000 2.868 53 T HA 0.603 4.961 4.350 0.014 0.000 0.292 53 T C -0.452 173.864 174.700 -0.639 0.000 1.028 53 T CA 0.348 62.275 62.100 -0.288 0.000 1.059 53 T CB 0.501 69.273 68.868 -0.160 0.000 0.991 53 T HN 0.385 nan 8.240 nan 0.000 0.531 54 F N 0.086 120.045 119.950 0.015 0.000 2.591 54 F HA 0.581 5.115 4.527 0.013 0.000 0.309 54 F C 0.310 176.120 175.800 0.016 0.000 1.098 54 F CA -0.859 57.150 58.000 0.015 0.000 0.937 54 F CB 2.571 41.584 39.000 0.022 0.000 1.250 54 F HN 0.534 nan 8.300 nan 0.000 0.447 55 T N 0.983 115.649 114.554 0.186 0.000 2.894 55 T HA 0.665 5.023 4.350 0.014 0.000 0.309 55 T C -0.622 174.131 174.700 0.089 0.000 1.208 55 T CA -0.025 62.139 62.100 0.107 0.000 1.016 55 T CB 1.496 70.393 68.868 0.049 0.000 1.192 55 T HN 1.641 nan 8.240 nan 0.000 0.491 56 G N 1.396 110.236 108.800 0.067 0.000 3.285 56 G HA2 0.262 4.230 3.960 0.014 0.000 0.685 56 G HA3 0.262 4.230 3.960 0.014 0.000 0.685 56 G C 0.416 175.345 174.900 0.049 0.000 0.938 56 G CA 0.684 45.814 45.100 0.050 0.000 0.778 56 G HN 2.381 nan 8.290 nan 0.000 0.515 57 N N -1.651 117.071 118.700 0.036 0.000 2.702 57 N HA 0.188 4.936 4.740 0.014 0.000 0.261 57 N C 1.233 176.755 175.510 0.020 0.000 0.965 57 N CA 1.908 54.972 53.050 0.024 0.000 0.795 57 N CB -1.493 37.003 38.487 0.015 0.000 0.909 57 N HN 2.320 nan 8.380 nan 0.000 0.546 58 V N -2.074 117.857 119.914 0.029 0.000 2.432 58 V HA 0.688 4.816 4.120 0.014 0.000 0.271 58 V C 0.662 176.739 176.094 -0.028 0.000 1.046 58 V CA -0.511 61.794 62.300 0.008 0.000 0.945 58 V CB 0.852 32.703 31.823 0.047 0.000 0.992 58 V HN 0.471 nan 8.190 nan 0.000 0.471 59 I N 5.696 126.228 120.570 -0.063 0.000 2.905 59 I HA 0.271 4.449 4.170 0.014 0.000 0.297 59 I C 0.017 176.075 176.117 -0.099 0.000 1.358 59 I CA -0.471 60.789 61.300 -0.066 0.000 0.975 59 I CB 1.479 39.450 38.000 -0.049 0.000 1.857 59 I HN 0.607 nan 8.210 nan 0.000 0.612 60 V N 3.899 123.736 119.914 -0.128 0.000 2.572 60 V HA 0.516 4.644 4.120 0.014 0.000 0.291 60 V C 0.384 176.415 176.094 -0.105 0.000 1.039 60 V CA 0.657 62.865 62.300 -0.154 0.000 1.055 60 V CB 1.398 33.098 31.823 -0.205 0.000 0.969 60 V HN 0.722 nan 8.190 nan 0.000 0.482 61 T N 4.120 118.625 114.554 -0.081 0.000 2.900 61 T HA 0.595 4.954 4.350 0.014 0.000 0.295 61 T C -0.906 173.762 174.700 -0.053 0.000 1.044 61 T CA -0.621 61.433 62.100 -0.077 0.000 0.995 61 T CB 1.834 70.653 68.868 -0.082 0.000 1.072 61 T HN 0.949 nan 8.240 nan 0.000 0.473 62 Q N 1.511 121.268 119.800 -0.073 0.000 2.296 62 Q HA 0.459 4.808 4.340 0.014 0.000 0.254 62 Q C 0.795 176.761 176.000 -0.057 0.000 0.936 62 Q CA 0.155 55.927 55.803 -0.051 0.000 0.834 62 Q CB 1.056 29.759 28.738 -0.058 0.000 1.340 62 Q HN 1.405 nan 8.270 nan 0.000 0.428 63 G N 2.623 111.396 108.800 -0.044 0.000 4.011 63 G HA2 -0.497 3.472 3.960 0.014 0.000 0.348 63 G HA3 -0.497 3.472 3.960 0.014 0.000 0.348 63 G C 0.709 175.592 174.900 -0.029 0.000 1.310 63 G CA 1.891 46.972 45.100 -0.033 0.000 1.056 63 G HN 0.924 nan 8.290 nan 0.000 0.728 64 T N -1.389 113.162 114.554 -0.005 0.000 2.987 64 T HA 0.519 4.878 4.350 0.014 0.000 0.248 64 T C 1.458 176.201 174.700 0.071 0.000 0.997 64 T CA 0.572 62.712 62.100 0.067 0.000 1.013 64 T CB 0.045 69.023 68.868 0.184 0.000 1.077 64 T HN 0.808 nan 8.240 nan 0.000 0.483 65 I N 2.484 123.020 120.570 -0.057 0.000 2.906 65 I HA 0.091 4.269 4.170 0.014 0.000 0.302 65 I C 0.519 176.543 176.117 -0.154 0.000 1.220 65 I CA 0.182 61.362 61.300 -0.199 0.000 1.441 65 I CB 0.355 38.192 38.000 -0.272 0.000 1.336 65 I HN 0.014 nan 8.210 nan 0.000 0.565 66 K N 6.505 126.798 120.400 -0.177 0.000 3.084 66 K HA 0.470 4.798 4.320 0.014 0.000 0.172 66 K C -0.278 176.264 176.600 -0.097 0.000 1.078 66 K CA -0.288 55.924 56.287 -0.126 0.000 0.875 66 K CB 0.416 32.839 32.500 -0.127 0.000 1.064 66 K HN 0.514 nan 8.250 nan 0.000 0.597 67 I N 1.833 122.355 120.570 -0.081 0.000 2.671 67 I HA 0.373 4.552 4.170 0.014 0.000 0.285 67 I C 0.154 176.267 176.117 -0.008 0.000 1.148 67 I CA 0.306 61.608 61.300 0.002 0.000 1.386 67 I CB -0.667 37.349 38.000 0.027 0.000 1.406 67 I HN 0.707 nan 8.210 nan 0.000 0.540 68 N N 5.118 123.827 118.700 0.015 0.000 2.372 68 N HA 0.838 5.587 4.740 0.014 0.000 0.285 68 N C -0.296 175.234 175.510 0.033 0.000 1.008 68 N CA 0.009 53.063 53.050 0.006 0.000 0.880 68 N CB 1.896 40.378 38.487 -0.008 0.000 1.239 68 N HN 1.046 nan 8.380 nan 0.000 0.484 69 A N 0.470 123.313 122.820 0.038 0.000 2.567 69 A HA 0.641 4.969 4.320 0.014 0.000 0.289 69 A C -0.022 177.605 177.584 0.072 0.000 1.177 69 A CA -0.132 51.947 52.037 0.069 0.000 0.694 69 A CB 0.382 19.440 19.000 0.097 0.000 1.292 69 A HN 0.635 nan 8.150 nan 0.000 0.425 70 D N -0.808 119.650 120.400 0.097 0.000 2.379 70 D HA 0.445 5.094 4.640 0.014 0.000 0.208 70 D C 0.336 176.698 176.300 0.104 0.000 1.065 70 D CA 1.019 55.071 54.000 0.087 0.000 0.848 70 D CB 0.084 40.932 40.800 0.079 0.000 0.949 70 D HN 0.588 nan 8.370 nan 0.000 0.509 71 K N 0.037 120.526 120.400 0.149 0.000 2.610 71 K HA 0.433 4.761 4.320 0.014 0.000 0.274 71 K C -1.989 174.756 176.600 0.241 0.000 1.049 71 K CA -0.314 56.070 56.287 0.161 0.000 0.945 71 K CB 2.054 34.605 32.500 0.084 0.000 1.313 71 K HN 0.030 nan 8.250 nan 0.000 0.463 72 V N 3.168 123.227 119.914 0.241 0.000 2.732 72 V HA 0.679 4.808 4.120 0.014 0.000 0.310 72 V C -0.730 175.549 176.094 0.307 0.000 1.053 72 V CA -0.813 61.652 62.300 0.275 0.000 0.957 72 V CB 1.722 33.672 31.823 0.211 0.000 1.018 72 V HN 0.515 nan 8.190 nan 0.000 0.452 73 V N 4.536 124.609 119.914 0.265 0.000 2.653 73 V HA 0.610 4.738 4.120 0.014 0.000 0.298 73 V C -1.311 174.879 176.094 0.160 0.000 1.097 73 V CA -0.380 62.032 62.300 0.187 0.000 0.908 73 V CB 1.988 33.880 31.823 0.115 0.000 1.024 73 V HN 0.820 nan 8.190 nan 0.000 0.435 74 V N 7.428 127.440 119.914 0.162 0.000 2.435 74 V HA 0.943 5.072 4.120 0.014 0.000 0.290 74 V C 0.201 176.343 176.094 0.079 0.000 1.030 74 V CA 0.847 63.224 62.300 0.129 0.000 0.881 74 V CB 2.012 33.942 31.823 0.177 0.000 0.983 74 V HN 1.277 nan 8.190 nan 0.000 0.445 75 T N 3.769 118.361 114.554 0.063 0.000 2.910 75 T HA 0.653 5.011 4.350 0.014 0.000 0.287 75 T C -0.488 174.241 174.700 0.049 0.000 1.050 75 T CA -0.935 61.194 62.100 0.047 0.000 1.011 75 T CB 1.770 70.663 68.868 0.041 0.000 1.195 75 T HN 0.836 nan 8.240 nan 0.000 0.540 76 R N 1.334 121.858 120.500 0.040 0.000 2.575 76 R HA 0.406 4.755 4.340 0.014 0.000 0.292 76 R C -2.912 173.408 176.300 0.034 0.000 1.246 76 R CA -1.720 54.404 56.100 0.040 0.000 0.973 76 R CB 1.156 31.477 30.300 0.036 0.000 1.187 76 R HN 0.493 nan 8.270 nan 0.000 0.478 77 P HA 0.218 nan 4.420 nan 0.000 0.268 77 P C 0.115 177.431 177.300 0.025 0.000 1.485 77 P CA 0.409 63.529 63.100 0.033 0.000 1.102 77 P CB 0.899 32.623 31.700 0.040 0.000 1.501 84 E N 0.042 120.290 120.200 0.081 0.000 2.349 84 E HA 0.676 5.034 4.350 0.014 0.000 0.265 84 E C -0.124 176.541 176.600 0.108 0.000 1.064 84 E CA -0.211 56.243 56.400 0.090 0.000 0.886 84 E CB 1.538 31.295 29.700 0.096 0.000 1.036 84 E HN 0.731 nan 8.360 nan 0.000 0.413 85 V N 2.433 122.400 119.914 0.089 0.000 2.524 85 V HA 0.413 4.542 4.120 0.014 0.000 0.297 85 V C -0.908 175.205 176.094 0.032 0.000 1.035 85 V CA -0.536 61.797 62.300 0.056 0.000 0.867 85 V CB 1.241 33.078 31.823 0.023 0.000 1.004 85 V HN 0.749 nan 8.190 nan 0.000 0.426 86 I N 4.079 124.672 120.570 0.039 0.000 2.359 86 I HA 0.507 4.686 4.170 0.014 0.000 0.294 86 I C -0.329 175.751 176.117 -0.062 0.000 0.987 86 I CA 0.070 61.396 61.300 0.043 0.000 1.225 86 I CB 1.522 39.581 38.000 0.097 0.000 1.366 86 I HN 0.458 nan 8.210 nan 0.000 0.466 87 D N 5.572 125.975 120.400 0.004 0.000 2.432 87 D HA 0.321 4.970 4.640 0.014 0.000 0.265 87 D C 0.287 176.634 176.300 0.078 0.000 1.160 87 D CA -0.128 53.864 54.000 -0.013 0.000 0.911 87 D CB 1.534 42.390 40.800 0.094 0.000 1.052 87 D HN 0.652 nan 8.370 nan 0.000 0.508 88 G N 0.944 109.735 108.800 -0.016 0.000 2.527 88 G HA2 0.373 4.341 3.960 0.014 0.000 0.248 88 G HA3 0.373 4.341 3.960 0.014 0.000 0.248 88 G C -0.803 174.010 174.900 -0.146 0.000 1.231 88 G CA 0.178 45.292 45.100 0.023 0.000 0.838 88 G HN 0.285 nan 8.290 nan 0.000 0.570 89 Y N -1.075 119.264 120.300 0.065 0.000 2.609 89 Y HA 0.580 5.136 4.550 0.011 0.000 0.336 89 Y C 0.406 176.339 175.900 0.056 0.000 1.129 89 Y CA 0.024 58.159 58.100 0.059 0.000 1.040 89 Y CB 2.598 41.090 38.460 0.054 0.000 1.310 89 Y HN 1.324 nan 8.280 nan 0.000 0.460 90 G N 0.620 109.562 108.800 0.237 0.000 3.069 90 G HA2 0.410 4.378 3.960 0.014 0.000 0.686 90 G HA3 0.410 4.378 3.960 0.014 0.000 0.686 90 G C -1.464 173.501 174.900 0.108 0.000 1.161 90 G CA -0.562 44.627 45.100 0.148 0.000 0.804 90 G HN 0.765 nan 8.290 nan 0.000 0.608 91 K N 2.478 122.933 120.400 0.093 0.000 2.253 91 K HA 0.870 5.199 4.320 0.014 0.000 0.277 91 K C -1.464 175.172 176.600 0.060 0.000 1.053 91 K CA -0.828 55.510 56.287 0.085 0.000 0.892 91 K CB 1.053 33.603 32.500 0.083 0.000 1.102 91 K HN 0.919 nan 8.250 nan 0.000 0.469 92 P HA 0.702 nan 4.420 nan 0.000 0.301 92 P C -0.940 176.397 177.300 0.062 0.000 1.337 92 P CA -0.559 62.589 63.100 0.080 0.000 0.889 92 P CB 1.870 33.598 31.700 0.047 0.000 1.050 93 A N 2.081 124.956 122.820 0.093 0.000 2.295 93 A HA 0.750 5.078 4.320 0.014 0.000 0.318 93 A C 0.430 178.081 177.584 0.113 0.000 1.134 93 A CA -0.219 51.869 52.037 0.084 0.000 0.827 93 A CB 0.425 19.474 19.000 0.080 0.000 1.136 93 A HN 0.688 nan 8.150 nan 0.000 0.493 94 T N -1.861 112.756 114.554 0.104 0.000 2.807 94 T HA 0.796 5.154 4.350 0.014 0.000 0.277 94 T C -0.729 174.099 174.700 0.214 0.000 1.006 94 T CA -0.543 61.642 62.100 0.141 0.000 1.006 94 T CB 1.251 70.163 68.868 0.074 0.000 1.274 94 T HN 1.179 nan 8.240 nan 0.000 0.569 95 F N -0.050 119.927 119.950 0.045 0.000 2.654 95 F HA 0.695 5.232 4.527 0.016 0.000 0.308 95 F C -2.300 173.572 175.800 0.120 0.000 1.108 95 F CA -1.197 56.837 58.000 0.057 0.000 0.957 95 F CB 1.947 40.973 39.000 0.044 0.000 1.309 95 F HN 0.884 nan 8.300 nan 0.000 0.446 96 Y N 3.778 123.425 120.300 -1.089 0.000 2.480 96 Y HA 0.504 5.062 4.550 0.014 0.000 0.329 96 Y C -1.834 173.442 175.900 -1.040 0.000 1.127 96 Y CA -0.408 57.221 58.100 -0.785 0.000 1.037 96 Y CB 1.704 39.957 38.460 -0.345 0.000 1.320 96 Y HN 0.804 nan 8.280 nan 0.000 0.446 97 Q N 6.205 125.275 119.800 -1.217 0.000 2.268 97 Q HA 0.451 4.800 4.340 0.014 0.000 0.266 97 Q C -1.746 173.803 176.000 -0.752 0.000 1.006 97 Q CA -1.128 54.233 55.803 -0.736 0.000 0.824 97 Q CB 1.793 30.430 28.738 -0.168 0.000 1.306 97 Q HN 0.811 nan 8.270 nan 0.000 0.424 98 M N 2.981 122.283 119.600 -0.497 0.000 2.143 98 M HA 0.355 4.844 4.480 0.014 0.000 0.348 98 M C -0.668 175.594 176.300 -0.063 0.000 1.375 98 M CA 0.542 55.727 55.300 -0.191 0.000 1.124 98 M CB 0.642 33.284 32.600 0.069 0.000 1.669 98 M HN 0.652 nan 8.290 nan 0.000 0.469 99 Q N 2.941 122.722 119.800 -0.032 0.000 2.260 99 Q HA 0.297 4.646 4.340 0.014 0.000 0.242 99 Q C 0.573 176.588 176.000 0.026 0.000 0.932 99 Q CA -0.008 55.807 55.803 0.021 0.000 0.891 99 Q CB -0.098 28.669 28.738 0.048 0.000 1.222 99 Q HN 0.887 nan 8.270 nan 0.000 0.453 100 D N 0.197 120.617 120.400 0.032 0.000 2.220 100 D HA -0.249 4.400 4.640 0.014 0.000 0.198 100 D C 0.290 176.606 176.300 0.026 0.000 1.001 100 D CA 1.845 55.862 54.000 0.028 0.000 0.875 100 D CB -0.289 40.528 40.800 0.028 0.000 0.921 100 D HN 0.799 nan 8.370 nan 0.000 0.454 101 N N -0.863 117.854 118.700 0.028 0.000 2.955 101 N HA 0.329 5.078 4.740 0.014 0.000 0.242 101 N C 0.928 176.454 175.510 0.026 0.000 1.123 101 N CA -0.141 52.924 53.050 0.026 0.000 0.949 101 N CB 1.103 39.605 38.487 0.026 0.000 1.214 101 N HN 0.242 nan 8.380 nan 0.000 0.504 102 G N 0.567 109.383 108.800 0.026 0.000 2.230 102 G HA2 -0.457 3.512 3.960 0.014 0.000 0.270 102 G HA3 -0.457 3.512 3.960 0.014 0.000 0.270 102 G C 0.504 175.422 174.900 0.030 0.000 0.987 102 G CA 1.174 46.292 45.100 0.030 0.000 0.664 102 G HN 0.875 nan 8.290 nan 0.000 0.539 103 K N 0.909 121.321 120.400 0.020 0.000 2.315 103 K HA 0.588 4.917 4.320 0.014 0.000 0.291 103 K C -1.953 174.630 176.600 -0.028 0.000 1.074 103 K CA -0.813 55.480 56.287 0.010 0.000 0.936 103 K CB 0.118 32.630 32.500 0.020 0.000 1.049 103 K HN 0.297 nan 8.250 nan 0.000 0.471 104 P HA 0.303 nan 4.420 nan 0.000 0.226 104 P C -0.009 177.242 177.300 -0.082 0.000 1.832 104 P CA -0.454 62.630 63.100 -0.027 0.000 1.092 104 P CB 0.225 32.014 31.700 0.150 0.000 1.873 105 V N 2.119 121.910 119.914 -0.206 0.000 2.673 105 V HA 0.092 4.221 4.120 0.014 0.000 0.303 105 V C 0.887 176.977 176.094 -0.007 0.000 1.046 105 V CA 0.646 62.902 62.300 -0.073 0.000 1.126 105 V CB -0.009 31.840 31.823 0.045 0.000 0.934 105 V HN 0.263 nan 8.190 nan 0.000 0.487 106 E N 2.508 122.767 120.200 0.097 0.000 2.762 106 E HA 0.849 5.207 4.350 0.014 0.000 0.193 106 E C 0.057 176.765 176.600 0.180 0.000 0.700 106 E CA 0.132 56.623 56.400 0.151 0.000 1.196 106 E CB 1.824 31.566 29.700 0.071 0.000 1.804 106 E HN 2.086 nan 8.360 nan 0.000 0.381 107 G N 0.061 108.881 108.800 0.035 0.000 2.465 107 G HA2 0.270 4.239 3.960 0.014 0.000 0.681 107 G HA3 0.270 4.239 3.960 0.014 0.000 0.681 107 G C -1.452 173.467 174.900 0.032 0.000 1.340 107 G CA -0.314 44.756 45.100 -0.051 0.000 0.884 107 G HN 0.888 nan 8.290 nan 0.000 0.650 108 H N -0.414 118.583 119.070 -0.122 0.000 3.017 108 H HA 0.970 5.535 4.556 0.014 0.000 0.346 108 H C -0.396 174.923 175.328 -0.014 0.000 1.286 108 H CA -0.537 55.479 56.048 -0.053 0.000 1.120 108 H CB 1.574 31.286 29.762 -0.083 0.000 1.860 108 H HN 2.391 nan 8.280 nan 0.000 0.542 109 A N 0.616 123.501 122.820 0.109 0.000 2.567 109 A HA 0.360 4.688 4.320 0.014 0.000 0.291 109 A C 0.465 178.099 177.584 0.084 0.000 1.048 109 A CA -0.107 51.959 52.037 0.048 0.000 0.661 109 A CB 0.596 19.579 19.000 -0.028 0.000 1.288 109 A HN 0.993 nan 8.150 nan 0.000 0.424 110 S N -0.772 114.966 115.700 0.062 0.000 2.496 110 S HA 0.129 4.608 4.470 0.014 0.000 0.224 110 S C 0.585 175.190 174.600 0.008 0.000 0.996 110 S CA 1.501 59.738 58.200 0.063 0.000 0.927 110 S CB -0.060 63.184 63.200 0.073 0.000 0.774 110 S HN 1.280 nan 8.310 nan 0.000 0.524 111 Q N 1.018 120.783 119.800 -0.058 0.000 2.533 111 Q HA 0.495 4.844 4.340 0.014 0.000 0.251 111 Q C -0.956 174.941 176.000 -0.171 0.000 0.966 111 Q CA -0.432 55.249 55.803 -0.204 0.000 0.714 111 Q CB 0.982 29.624 28.738 -0.160 0.000 1.284 111 Q HN 0.281 nan 8.270 nan 0.000 0.478 112 M N 2.775 122.263 119.600 -0.187 0.000 2.288 112 M HA 0.407 4.896 4.480 0.014 0.000 0.334 112 M C -1.351 174.923 176.300 -0.043 0.000 1.150 112 M CA -0.267 54.989 55.300 -0.073 0.000 1.118 112 M CB 1.059 33.657 32.600 -0.004 0.000 1.501 112 M HN 0.979 nan 8.290 nan 0.000 0.462 113 H N 1.919 120.941 119.070 -0.081 0.000 3.026 113 H HA 0.419 4.983 4.556 0.014 0.000 0.352 113 H C -2.385 172.953 175.328 0.017 0.000 1.090 113 H CA -0.476 55.541 56.048 -0.052 0.000 1.268 113 H CB 1.412 31.102 29.762 -0.120 0.000 1.816 113 H HN 0.642 nan 8.280 nan 0.000 0.518 114 Y N 2.783 123.065 120.300 -0.030 0.000 2.477 114 Y HA 0.356 4.914 4.550 0.014 0.000 0.347 114 Y C -1.046 174.914 175.900 0.099 0.000 0.981 114 Y CA -0.594 57.557 58.100 0.085 0.000 1.033 114 Y CB 2.049 40.557 38.460 0.080 0.000 1.245 114 Y HN 0.658 nan 8.280 nan 0.000 0.455 115 E N 5.018 125.119 120.200 -0.165 0.000 2.235 115 E HA 0.332 4.691 4.350 0.014 0.000 0.252 115 E C 0.452 177.037 176.600 -0.025 0.000 0.886 115 E CA -0.162 56.257 56.400 0.031 0.000 0.767 115 E CB 1.370 31.162 29.700 0.152 0.000 1.205 115 E HN 0.798 nan 8.360 nan 0.000 0.421 116 L N 2.240 123.593 121.223 0.218 0.000 2.201 116 L HA 0.010 4.358 4.340 0.014 0.000 0.212 116 L C 2.307 179.258 176.870 0.136 0.000 1.105 116 L CA 2.424 57.433 54.840 0.280 0.000 0.775 116 L CB -1.331 40.882 42.059 0.256 0.000 0.913 116 L HN 0.680 nan 8.230 nan 0.000 0.440 117 A N -0.797 122.074 122.820 0.085 0.000 1.930 117 A HA -0.142 4.187 4.320 0.014 0.000 0.217 117 A C 2.304 179.900 177.584 0.020 0.000 1.175 117 A CA 1.814 53.881 52.037 0.050 0.000 0.627 117 A CB -0.294 18.730 19.000 0.041 0.000 0.815 117 A HN 0.703 nan 8.150 nan 0.000 0.443 118 K N -1.173 119.227 120.400 0.000 0.000 2.447 118 K HA 0.127 4.455 4.320 0.014 0.000 0.205 118 K C -0.741 175.834 176.600 -0.043 0.000 1.059 118 K CA 0.064 56.329 56.287 -0.037 0.000 1.065 118 K CB 0.799 33.246 32.500 -0.089 0.000 0.885 118 K HN 0.202 nan 8.250 nan 0.000 0.545 119 D N 1.056 121.429 120.400 -0.045 0.000 2.737 119 D HA -0.225 4.423 4.640 0.014 0.000 0.238 119 D C -1.339 174.850 176.300 -0.185 0.000 1.157 119 D CA 0.998 54.936 54.000 -0.104 0.000 0.694 119 D CB -0.937 39.848 40.800 -0.026 0.000 1.021 119 D HN 0.253 nan 8.370 nan 0.000 0.420 120 F N 0.121 119.762 119.950 -0.515 0.000 2.482 120 F HA 0.492 5.027 4.527 0.014 0.000 0.331 120 F C -0.213 175.298 175.800 -0.482 0.000 1.115 120 F CA -0.739 57.015 58.000 -0.410 0.000 0.955 120 F CB 1.240 40.091 39.000 -0.249 0.000 1.136 120 F HN -0.188 nan 8.300 nan 0.000 0.452 121 V N 5.849 125.299 119.914 -0.775 0.000 2.588 121 V HA 0.528 4.656 4.120 0.014 0.000 0.304 121 V C -0.912 174.787 176.094 -0.658 0.000 1.042 121 V CA -0.899 61.080 62.300 -0.534 0.000 0.877 121 V CB 1.523 33.197 31.823 -0.249 0.000 0.996 121 V HN 0.518 nan 8.190 nan 0.000 0.425 122 V N 5.431 125.075 119.914 -0.450 0.000 2.385 122 V HA 0.341 4.470 4.120 0.014 0.000 0.277 122 V C -0.295 175.689 176.094 -0.184 0.000 1.012 122 V CA -0.401 61.667 62.300 -0.388 0.000 0.832 122 V CB 1.395 32.910 31.823 -0.513 0.000 1.028 122 V HN 0.610 nan 8.190 nan 0.000 0.436 123 L N 3.776 124.903 121.223 -0.160 0.000 2.417 123 L HA 0.582 4.931 4.340 0.014 0.000 0.268 123 L C 0.456 177.280 176.870 -0.077 0.000 1.158 123 L CA 0.776 55.551 54.840 -0.108 0.000 0.819 123 L CB 1.170 43.160 42.059 -0.115 0.000 1.112 123 L HN 0.634 nan 8.230 nan 0.000 0.458 124 T N 1.847 116.365 114.554 -0.059 0.000 3.355 124 T HA 0.569 4.928 4.350 0.014 0.000 0.324 124 T C 0.299 174.990 174.700 -0.015 0.000 0.932 124 T CA -0.379 61.700 62.100 -0.036 0.000 1.032 124 T CB 1.650 70.493 68.868 -0.041 0.000 1.027 124 T HN 0.871 nan 8.240 nan 0.000 0.456 125 G N 0.861 109.660 108.800 -0.002 0.000 3.382 125 G HA2 0.588 4.556 3.960 0.014 0.000 0.183 125 G HA3 0.588 4.556 3.960 0.014 0.000 0.183 125 G C 0.569 175.487 174.900 0.030 0.000 1.246 125 G CA 0.541 45.655 45.100 0.023 0.000 0.828 125 G HN 1.338 nan 8.290 nan 0.000 0.728 126 N N -0.956 117.767 118.700 0.038 0.000 2.708 126 N HA 0.223 4.972 4.740 0.014 0.000 0.251 126 N C 0.444 175.954 175.510 0.001 0.000 1.017 126 N CA 1.414 54.496 53.050 0.053 0.000 0.742 126 N CB -1.862 36.687 38.487 0.104 0.000 0.943 126 N HN 1.955 nan 8.380 nan 0.000 0.539 127 A N -0.160 122.647 122.820 -0.022 0.000 2.363 127 A HA 0.689 5.018 4.320 0.014 0.000 0.270 127 A C -0.013 177.540 177.584 -0.052 0.000 1.121 127 A CA 0.084 52.082 52.037 -0.064 0.000 0.800 127 A CB 0.566 19.546 19.000 -0.033 0.000 1.052 127 A HN 1.788 nan 8.150 nan 0.000 0.493 128 Y N 1.598 121.699 120.300 -0.333 0.000 2.265 128 Y HA 0.461 5.018 4.550 0.012 0.000 0.325 128 Y C -0.874 174.882 175.900 -0.239 0.000 1.190 128 Y CA -1.019 56.898 58.100 -0.304 0.000 1.224 128 Y CB 0.175 38.407 38.460 -0.380 0.000 1.200 128 Y HN 0.914 nan 8.280 nan 0.000 0.421 129 L N 4.043 125.379 121.223 0.189 0.000 2.360 129 L HA 0.826 5.174 4.340 0.014 0.000 0.271 129 L C -0.692 176.308 176.870 0.216 0.000 1.057 129 L CA -0.636 54.234 54.840 0.049 0.000 0.803 129 L CB 1.698 43.701 42.059 -0.093 0.000 1.207 129 L HN 0.827 nan 8.230 nan 0.000 0.445 130 Q N -0.267 119.587 119.800 0.090 0.000 2.544 130 Q HA 0.700 5.049 4.340 0.014 0.000 0.291 130 Q C -1.247 174.781 176.000 0.047 0.000 1.068 130 Q CA -0.490 55.407 55.803 0.158 0.000 0.785 130 Q CB 2.615 31.456 28.738 0.170 0.000 1.481 130 Q HN 0.919 nan 8.270 nan 0.000 0.430 131 Q N -0.767 119.064 119.800 0.052 0.000 2.885 131 Q HA 0.424 4.772 4.340 0.014 0.000 0.353 131 Q C 0.570 176.592 176.000 0.038 0.000 0.784 131 Q CA 0.460 56.276 55.803 0.021 0.000 0.840 131 Q CB 1.048 29.780 28.738 -0.010 0.000 1.306 131 Q HN 0.578 nan 8.270 nan 0.000 0.510 132 V N 0.206 120.136 119.914 0.027 0.000 2.237 132 V HA -0.298 3.831 4.120 0.014 0.000 0.245 132 V C 1.304 177.415 176.094 0.028 0.000 1.046 132 V CA 3.235 65.553 62.300 0.031 0.000 1.007 132 V CB -1.074 30.764 31.823 0.026 0.000 0.638 132 V HN 0.793 nan 8.190 nan 0.000 0.445 133 D N 0.520 120.931 120.400 0.019 0.000 2.297 133 D HA 0.088 4.737 4.640 0.014 0.000 0.233 133 D C 0.988 177.297 176.300 0.014 0.000 1.056 133 D CA 0.904 54.913 54.000 0.015 0.000 0.938 133 D CB -0.573 40.232 40.800 0.008 0.000 1.048 133 D HN 0.572 nan 8.370 nan 0.000 0.442 134 S N 0.125 115.829 115.700 0.006 0.000 2.462 134 S HA 0.315 4.793 4.470 0.014 0.000 0.294 134 S C -0.366 174.236 174.600 0.003 0.000 1.144 134 S CA -1.106 57.093 58.200 -0.003 0.000 1.088 134 S CB 0.738 63.929 63.200 -0.016 0.000 1.009 134 S HN 0.494 nan 8.310 nan 0.000 0.484 135 N N 1.796 120.496 118.700 -0.000 0.000 2.405 135 N HA 0.542 5.291 4.740 0.014 0.000 0.299 135 N C -1.480 173.989 175.510 -0.068 0.000 1.075 135 N CA -0.770 52.288 53.050 0.014 0.000 0.884 135 N CB 0.970 39.501 38.487 0.074 0.000 1.194 135 N HN 0.455 nan 8.380 nan 0.000 0.491 136 I N 0.567 121.108 120.570 -0.049 0.000 2.433 136 I HA 0.455 4.633 4.170 0.014 0.000 0.292 136 I C 0.353 176.399 176.117 -0.120 0.000 1.001 136 I CA -0.436 60.811 61.300 -0.089 0.000 1.119 136 I CB 1.558 39.519 38.000 -0.064 0.000 1.289 136 I HN 0.742 nan 8.210 nan 0.000 0.438 137 K N 2.883 123.181 120.400 -0.170 0.000 2.328 137 K HA 1.010 5.338 4.320 0.014 0.000 0.246 137 K C -0.191 176.359 176.600 -0.083 0.000 0.955 137 K CA -0.239 55.956 56.287 -0.152 0.000 0.817 137 K CB 1.853 34.202 32.500 -0.251 0.000 1.208 137 K HN 1.110 nan 8.250 nan 0.000 0.432 138 G N -0.385 108.388 108.800 -0.045 0.000 2.474 138 G HA2 0.379 4.348 3.960 0.014 0.000 0.234 138 G HA3 0.379 4.348 3.960 0.014 0.000 0.234 138 G C -0.779 174.122 174.900 0.002 0.000 1.204 138 G CA 0.429 45.516 45.100 -0.021 0.000 0.939 138 G HN 0.468 nan 8.290 nan 0.000 0.491 139 D N 0.331 120.746 120.400 0.025 0.000 2.463 139 D HA 0.440 5.089 4.640 0.014 0.000 0.237 139 D C 1.129 177.450 176.300 0.035 0.000 1.013 139 D CA 1.702 55.721 54.000 0.032 0.000 0.910 139 D CB 0.563 41.389 40.800 0.043 0.000 1.080 139 D HN 0.680 nan 8.370 nan 0.000 0.498 140 K N 0.625 121.068 120.400 0.071 0.000 2.581 140 K HA 0.660 4.988 4.320 0.014 0.000 0.249 140 K C -1.294 175.382 176.600 0.127 0.000 0.966 140 K CA -0.524 55.807 56.287 0.074 0.000 0.811 140 K CB 0.504 33.042 32.500 0.062 0.000 1.223 140 K HN 0.044 nan 8.250 nan 0.000 0.438 141 I N 3.265 123.859 120.570 0.041 0.000 2.390 141 I HA 0.328 4.507 4.170 0.014 0.000 0.283 141 I C 0.895 177.004 176.117 -0.012 0.000 1.016 141 I CA -0.899 60.416 61.300 0.026 0.000 1.151 141 I CB 2.013 39.989 38.000 -0.041 0.000 1.293 141 I HN 0.812 nan 8.210 nan 0.000 0.458 142 T N 2.392 116.991 114.554 0.075 0.000 2.849 142 T HA 0.514 4.872 4.350 0.014 0.000 0.284 142 T C -0.845 173.912 174.700 0.095 0.000 1.004 142 T CA -0.353 61.740 62.100 -0.011 0.000 1.021 142 T CB 1.736 70.740 68.868 0.228 0.000 1.013 142 T HN 0.442 nan 8.240 nan 0.000 0.527 143 Y N 1.088 121.297 120.300 -0.151 0.000 2.333 143 Y HA 0.367 4.925 4.550 0.013 0.000 0.319 143 Y C -1.863 174.088 175.900 0.086 0.000 1.200 143 Y CA -1.809 56.264 58.100 -0.046 0.000 1.084 143 Y CB 1.052 39.424 38.460 -0.147 0.000 1.268 143 Y HN 0.669 nan 8.280 nan 0.000 0.422 144 L N 8.273 129.393 121.223 -0.172 0.000 2.449 144 L HA 0.332 4.681 4.340 0.014 0.000 0.255 144 L C 1.666 178.118 176.870 -0.697 0.000 1.167 144 L CA 0.572 55.250 54.840 -0.270 0.000 1.090 144 L CB 0.006 42.025 42.059 -0.067 0.000 1.385 144 L HN 0.977 nan 8.230 nan 0.000 0.411 145 V N 3.439 122.619 119.914 -1.223 0.000 2.527 145 V HA -0.389 3.739 4.120 0.014 0.000 0.255 145 V C 2.631 178.573 176.094 -0.254 0.000 1.081 145 V CA 2.971 64.776 62.300 -0.825 0.000 1.092 145 V CB -0.946 30.697 31.823 -0.300 0.000 0.673 145 V HN 0.680 nan 8.190 nan 0.000 0.470 146 K N 1.211 121.492 120.400 -0.198 0.000 2.049 146 K HA -0.250 4.079 4.320 0.014 0.000 0.219 146 K C 1.503 178.073 176.600 -0.050 0.000 1.056 146 K CA 2.520 58.757 56.287 -0.084 0.000 0.946 146 K CB -0.669 31.783 32.500 -0.079 0.000 0.723 146 K HN 0.977 nan 8.250 nan 0.000 0.453 147 E N -1.560 118.606 120.200 -0.056 0.000 3.428 147 E HA 0.371 4.730 4.350 0.014 0.000 0.191 147 E C 0.162 176.776 176.600 0.023 0.000 0.980 147 E CA 0.125 56.520 56.400 -0.009 0.000 1.305 147 E CB 0.532 30.228 29.700 -0.007 0.000 1.105 147 E HN 0.595 nan 8.360 nan 0.000 0.455 148 Q N -1.114 118.711 119.800 0.043 0.000 2.414 148 Q HA -0.295 4.054 4.340 0.014 0.000 0.150 148 Q C 0.783 176.930 176.000 0.246 0.000 1.083 148 Q CA 2.030 57.955 55.803 0.203 0.000 1.241 148 Q CB -2.061 26.767 28.738 0.150 0.000 1.177 148 Q HN 0.493 nan 8.270 nan 0.000 0.985 149 K N 1.595 122.067 120.400 0.120 0.000 2.405 149 K HA 0.273 4.602 4.320 0.014 0.000 0.276 149 K C -0.073 176.636 176.600 0.181 0.000 1.099 149 K CA 1.241 57.595 56.287 0.111 0.000 1.120 149 K CB -0.123 32.410 32.500 0.056 0.000 0.877 149 K HN 0.318 nan 8.250 nan 0.000 0.472 150 M N 1.377 121.089 119.600 0.186 0.000 2.761 150 M HA 0.580 5.069 4.480 0.014 0.000 0.305 150 M C -1.096 175.253 176.300 0.082 0.000 1.235 150 M CA -0.601 54.826 55.300 0.212 0.000 0.850 150 M CB 2.211 34.913 32.600 0.169 0.000 1.744 150 M HN 0.830 nan 8.290 nan 0.000 0.480 151 Q N 0.625 120.459 119.800 0.056 0.000 2.472 151 Q HA 0.746 5.095 4.340 0.014 0.000 0.281 151 Q C -2.221 173.706 176.000 -0.121 0.000 0.997 151 Q CA -0.688 55.073 55.803 -0.070 0.000 0.828 151 Q CB 2.897 31.635 28.738 0.000 0.000 1.443 151 Q HN 0.857 nan 8.270 nan 0.000 0.390 152 A N 2.045 124.652 122.820 -0.355 0.000 2.459 152 A HA 0.825 5.153 4.320 0.014 0.000 0.296 152 A C -1.881 175.441 177.584 -0.437 0.000 1.039 152 A CA -0.381 51.513 52.037 -0.239 0.000 0.698 152 A CB 0.795 19.720 19.000 -0.126 0.000 1.261 152 A HN 0.516 nan 8.150 nan 0.000 0.405 153 F N 1.044 120.982 119.950 -0.020 0.000 2.579 153 F HA 0.767 5.299 4.527 0.009 0.000 0.324 153 F C 0.758 176.547 175.800 -0.019 0.000 1.058 153 F CA -0.290 57.701 58.000 -0.016 0.000 0.944 153 F CB 2.722 41.715 39.000 -0.011 0.000 1.245 153 F HN 0.640 nan 8.300 nan 0.000 0.477 154 S N -0.078 115.724 115.700 0.169 0.000 2.548 154 S HA 0.472 4.951 4.470 0.014 0.000 0.276 154 S C -1.619 173.027 174.600 0.077 0.000 1.129 154 S CA -1.140 57.112 58.200 0.088 0.000 0.931 154 S CB 1.586 64.809 63.200 0.037 0.000 1.068 154 S HN 0.426 nan 8.310 nan 0.000 0.480 155 D N 2.168 122.599 120.400 0.053 0.000 2.400 155 D HA 0.360 5.009 4.640 0.014 0.000 0.238 155 D C 0.620 176.939 176.300 0.031 0.000 1.157 155 D CA 0.376 54.399 54.000 0.038 0.000 0.889 155 D CB 0.317 41.133 40.800 0.026 0.000 1.199 155 D HN 0.913 nan 8.370 nan 0.000 0.436 156 K N 0.885 121.301 120.400 0.026 0.000 2.315 156 K HA 0.443 4.772 4.320 0.014 0.000 0.281 156 K C 1.156 177.765 176.600 0.015 0.000 1.086 156 K CA 0.238 56.537 56.287 0.020 0.000 1.042 156 K CB -0.593 31.917 32.500 0.017 0.000 0.949 156 K HN 0.723 nan 8.250 nan 0.000 0.450 157 G N -0.877 107.931 108.800 0.013 0.000 2.617 157 G HA2 0.157 4.126 3.960 0.014 0.000 0.197 157 G HA3 0.157 4.126 3.960 0.014 0.000 0.197 157 G C 0.714 175.619 174.900 0.009 0.000 1.017 157 G CA 0.712 45.818 45.100 0.010 0.000 0.713 157 G HN 1.334 nan 8.290 nan 0.000 0.481 158 K N 0.044 120.451 120.400 0.011 0.000 2.209 158 K HA 0.973 5.301 4.320 0.014 0.000 0.238 158 K C 0.150 176.753 176.600 0.005 0.000 1.028 158 K CA 0.260 56.552 56.287 0.009 0.000 0.935 158 K CB 0.858 33.366 32.500 0.013 0.000 1.162 158 K HN 0.813 nan 8.250 nan 0.000 0.485 159 R N -0.651 119.847 120.500 -0.003 0.000 2.668 159 R HA 0.533 4.881 4.340 0.014 0.000 0.272 159 R C -1.587 174.698 176.300 -0.024 0.000 1.019 159 R CA -0.626 55.467 56.100 -0.012 0.000 0.894 159 R CB 2.234 32.525 30.300 -0.016 0.000 1.228 159 R HN 0.425 nan 8.270 nan 0.000 0.460 160 V N 2.359 122.253 119.914 -0.035 0.000 2.607 160 V HA 0.441 4.570 4.120 0.014 0.000 0.289 160 V C -0.216 175.841 176.094 -0.062 0.000 1.053 160 V CA -0.121 62.147 62.300 -0.053 0.000 0.996 160 V CB 1.619 33.401 31.823 -0.068 0.000 0.995 160 V HN 0.838 nan 8.190 nan 0.000 0.476 161 T N 2.504 117.011 114.554 -0.079 0.000 2.876 161 T HA 0.657 5.016 4.350 0.014 0.000 0.289 161 T C -0.459 174.177 174.700 -0.106 0.000 1.014 161 T CA -0.598 61.450 62.100 -0.087 0.000 0.986 161 T CB 1.824 70.637 68.868 -0.092 0.000 1.021 161 T HN 0.670 nan 8.240 nan 0.000 0.458 162 T N 1.858 116.359 114.554 -0.089 0.000 3.172 162 T HA 0.578 4.937 4.350 0.014 0.000 0.320 162 T C -0.031 174.628 174.700 -0.069 0.000 1.085 162 T CA -0.754 61.294 62.100 -0.086 0.000 1.052 162 T CB 1.391 70.216 68.868 -0.072 0.000 1.107 162 T HN 0.721 nan 8.240 nan 0.000 0.458 163 V N 1.581 121.455 119.914 -0.068 0.000 3.193 163 V HA 0.945 5.074 4.120 0.014 0.000 0.320 163 V C -0.740 175.335 176.094 -0.032 0.000 1.112 163 V CA -1.229 61.043 62.300 -0.047 0.000 1.026 163 V CB 1.347 33.143 31.823 -0.046 0.000 1.128 163 V HN 0.880 nan 8.190 nan 0.000 0.452 164 L N -0.338 120.872 121.223 -0.021 0.000 2.409 164 L HA 0.813 5.161 4.340 0.014 0.000 0.262 164 L C -0.350 176.517 176.870 -0.007 0.000 1.346 164 L CA -0.411 54.421 54.840 -0.013 0.000 0.848 164 L CB 0.423 42.473 42.059 -0.015 0.000 1.006 164 L HN 0.853 nan 8.230 nan 0.000 0.505 165 V N 0.890 120.803 119.914 -0.002 0.000 2.637 165 V HA 0.611 4.739 4.120 0.014 0.000 0.296 165 V C -1.004 175.092 176.094 0.004 0.000 1.046 165 V CA -0.947 61.354 62.300 0.002 0.000 1.066 165 V CB -0.386 31.440 31.823 0.006 0.000 0.968 165 V HN 0.499 nan 8.190 nan 0.000 0.483 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.103 63.100 0.004 0.000 0.800 166 P CB 0.000 31.702 31.700 0.003 0.000 0.726